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/sucD-down-5d7d06fb/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sucD-down-5d7d06fb/inputs/seq.fa: 1 curr_seq: _GCGGAUAUCGGUGAAGCACUGAAAACUGUUCUGAAAUAAAUAUCUGUAAUAAGAAAUAGCCCUCGCCGCUUCCCUCUACAGGAAUGGCGAAGGGCUGUCGGUUUCGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGAUAUCGGUGAAGCACUGAAAACUGUUCUGAAAUAAAUAUCUGUAAUAAGAAAUAGCCCUCGCCGCUUCCCUCUACAGGAAUGGCGAAGGGCUGUCGGUUUCGA 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 107 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: 540 n_atoms_counter: 540 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((...((((((...))))))...))))..((((((.....(((......))).(((((((((((((.((((.......))))))))).))))))))..))))))._ nucl1: 12, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 11, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 10, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 9, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 8, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 7, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 3, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 2, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 1, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 0, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 44, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 43, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 42, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 72, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 71, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 70, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 69, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 67, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 66, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 65, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 64, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 63, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 62, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 61, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 60, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 59, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 58, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 57, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 56, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 55, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 36, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 35, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 34, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 33, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 32, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 31, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 105 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 107.000000 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/sucD-down-5d7d06fb/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sucD-down-5d7d06fb/inputs/seq.fa: 1 curr_seq: _GCGGAUAUCGGUGAAGCACUGAAAACUGUUCUGAAAUAAAUAUCUGUAAUAAGAAAUAGCCCUCGCCGCUUCCCUCUACAGGAAUGGCGAAGGGCUGUCGGUUUCGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGAUAUCGGUGAAGCACUGAAAACUGUUCUGAAAUAAAUAUCUGUAAUAAGAAAUAGCCCUCGCCGCUUCCCUCUACAGGAAUGGCGAAGGGCUGUCGGUUUCGA 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 107 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: 540 n_atoms_counter: 540 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((...((((((...))))))...))))..((((((.....(((......))).(((((((((((((.((((.......))))))))).))))))))..))))))._ nucl1: 12, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 11, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 10, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 9, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 8, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 7, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 3, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 2, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 1, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 0, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 44, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 43, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 42, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 72, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 71, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 70, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 69, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 67, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 66, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 65, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 64, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 63, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 62, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 61, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 60, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 59, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 58, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 57, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 56, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 55, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 36, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 35, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 34, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 33, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 32, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 31, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 105 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 107.000000 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/sucD-down-5d7d06fb/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sucD-down-5d7d06fb/inputs/seq.fa: 1 curr_seq: _GCGGAUAUCGGUGAAGCACUGAAAACUGUUCUGAAAUAAAUAUCUGUAAUAAGAAAUAGCCCUCGCCGCUUCCCUCUACAGGAAUGGCGAAGGGCUGUCGGUUUCGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGAUAUCGGUGAAGCACUGAAAACUGUUCUGAAAUAAAUAUCUGUAAUAAGAAAUAGCCCUCGCCGCUUCCCUCUACAGGAAUGGCGAAGGGCUGUCGGUUUCGA 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 107 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: 540 n_atoms_counter: 540 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((...((((((...))))))...))))..((((((.....(((......))).(((((((((((((.((((.......))))))))).))))))))..))))))._ nucl1: 12, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 11, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 10, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 9, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 8, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 7, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 3, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 2, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 1, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 0, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 44, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 43, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 42, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 72, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 71, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 70, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 69, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 67, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 66, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 65, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 64, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 63, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 62, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 61, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 60, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 59, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 58, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 57, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 56, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 55, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 36, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 35, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 34, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 33, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 32, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 31, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 105 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 107.000000 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/sucD-down-5d7d06fb/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sucD-down-5d7d06fb/inputs/seq.fa: 1 curr_seq: _GCGGAUAUCGGUGAAGCACUGAAAACUGUUCUGAAAUAAAUAUCUGUAAUAAGAAAUAGCCCUCGCCGCUUCCCUCUACAGGAAUGGCGAAGGGCUGUCGGUUUCGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGAUAUCGGUGAAGCACUGAAAACUGUUCUGAAAUAAAUAUCUGUAAUAAGAAAUAGCCCUCGCCGCUUCCCUCUACAGGAAUGGCGAAGGGCUGUCGGUUUCGA 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 107 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: 540 n_atoms_counter: 540 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((...((((((...))))))...))))..((((((.....(((......))).(((((((((((((.((((.......))))))))).))))))))..))))))._ nucl1: 12, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 11, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 10, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 9, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 8, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 7, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 3, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 2, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 1, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 0, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 44, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 43, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 42, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 72, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 71, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 70, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 69, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 67, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 66, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 65, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 64, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 63, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 62, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 61, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 60, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 59, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 58, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 57, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 56, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 55, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 36, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 35, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 34, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 33, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 32, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 31, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 105 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 107.000000 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/sucD-down-5d7d06fb/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sucD-down-5d7d06fb/inputs/seq.fa: 1 curr_seq: _GCGGAUAUCGGUGAAGCACUGAAAACUGUUCUGAAAUAAAUAUCUGUAAUAAGAAAUAGCCCUCGCCGCUUCCCUCUACAGGAAUGGCGAAGGGCUGUCGGUUUCGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGAUAUCGGUGAAGCACUGAAAACUGUUCUGAAAUAAAUAUCUGUAAUAAGAAAUAGCCCUCGCCGCUUCCCUCUACAGGAAUGGCGAAGGGCUGUCGGUUUCGA 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 107 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: 540 n_atoms_counter: 540 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((...((((((...))))))...))))..((((((.....(((......))).(((((((((((((.((((.......))))))))).))))))))..))))))._ nucl1: 12, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 11, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 10, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 9, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 8, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 7, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 3, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 2, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 1, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 0, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 44, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 43, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 42, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 72, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 71, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 70, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 69, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 67, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 66, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 65, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 64, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 63, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 62, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 61, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 60, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 59, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 58, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 57, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 56, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 55, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 36, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 35, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 34, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 33, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 32, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 31, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 105 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 107.000000 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/sucD-down-5d7d06fb/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sucD-down-5d7d06fb/inputs/seq.fa: 1 curr_seq: _GCGGAUAUCGGUGAAGCACUGAAAACUGUUCUGAAAUAAAUAUCUGUAAUAAGAAAUAGCCCUCGCCGCUUCCCUCUACAGGAAUGGCGAAGGGCUGUCGGUUUCGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGAUAUCGGUGAAGCACUGAAAACUGUUCUGAAAUAAAUAUCUGUAAUAAGAAAUAGCCCUCGCCGCUUCCCUCUACAGGAAUGGCGAAGGGCUGUCGGUUUCGA 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 107 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: 540 n_atoms_counter: 540 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((...((((((...))))))...))))..((((((.....(((......))).(((((((((((((.((((.......))))))))).))))))))..))))))._ nucl1: 12, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 11, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 10, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 9, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 8, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 7, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 3, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 2, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 1, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 0, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 44, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 43, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 42, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 72, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 71, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 70, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 69, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 67, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 66, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 65, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 64, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 63, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 62, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 61, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 60, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 59, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 58, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 57, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 56, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 55, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 36, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 35, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 34, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 33, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 32, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 31, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 105 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 107.000000 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/sucD-down-5d7d06fb/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sucD-down-5d7d06fb/inputs/seq.fa: 1 curr_seq: _GCGGAUAUCGGUGAAGCACUGAAAACUGUUCUGAAAUAAAUAUCUGUAAUAAGAAAUAGCCCUCGCCGCUUCCCUCUACAGGAAUGGCGAAGGGCUGUCGGUUUCGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGAUAUCGGUGAAGCACUGAAAACUGUUCUGAAAUAAAUAUCUGUAAUAAGAAAUAGCCCUCGCCGCUUCCCUCUACAGGAAUGGCGAAGGGCUGUCGGUUUCGA 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 107 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: 540 n_atoms_counter: 540 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((...((((((...))))))...))))..((((((.....(((......))).(((((((((((((.((((.......))))))))).))))))))..))))))._ nucl1: 12, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 11, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 10, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 9, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 8, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 7, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 3, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 2, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 1, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 0, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 44, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 43, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 42, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 72, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 71, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 70, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 69, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 67, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 66, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 65, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 64, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 63, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 62, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 61, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 60, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 59, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 58, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 57, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 56, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 55, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 36, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 35, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 34, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 33, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 32, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 31, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 105 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 107.000000 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/sucD-down-5d7d06fb/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sucD-down-5d7d06fb/inputs/seq.fa: 1 curr_seq: _GCGGAUAUCGGUGAAGCACUGAAAACUGUUCUGAAAUAAAUAUCUGUAAUAAGAAAUAGCCCUCGCCGCUUCCCUCUACAGGAAUGGCGAAGGGCUGUCGGUUUCGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGAUAUCGGUGAAGCACUGAAAACUGUUCUGAAAUAAAUAUCUGUAAUAAGAAAUAGCCCUCGCCGCUUCCCUCUACAGGAAUGGCGAAGGGCUGUCGGUUUCGA 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 107 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: 540 n_atoms_counter: 540 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((...((((((...))))))...))))..((((((.....(((......))).(((((((((((((.((((.......))))))))).))))))))..))))))._ nucl1: 12, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 11, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 10, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 9, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 8, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 7, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 3, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 2, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 1, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 0, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 44, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 43, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 42, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 72, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 71, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 70, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 69, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 67, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 66, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 65, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 64, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 63, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 62, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 61, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 60, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 59, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 58, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 57, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 56, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 55, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 36, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 35, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 34, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 33, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 32, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 31, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 105 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 107.000000 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/sucD-down-5d7d06fb/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sucD-down-5d7d06fb/inputs/seq.fa: 1 curr_seq: _GCGGAUAUCGGUGAAGCACUGAAAACUGUUCUGAAAUAAAUAUCUGUAAUAAGAAAUAGCCCUCGCCGCUUCCCUCUACAGGAAUGGCGAAGGGCUGUCGGUUUCGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGAUAUCGGUGAAGCACUGAAAACUGUUCUGAAAUAAAUAUCUGUAAUAAGAAAUAGCCCUCGCCGCUUCCCUCUACAGGAAUGGCGAAGGGCUGUCGGUUUCGA 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 107 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: 540 n_atoms_counter: 540 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((...((((((...))))))...))))..((((((.....(((......))).(((((((((((((.((((.......))))))))).))))))))..))))))._ nucl1: 12, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 11, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 10, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 9, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 8, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 7, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 3, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 2, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 1, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 0, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 44, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 43, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 42, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 72, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 71, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 70, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 69, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 67, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 66, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 65, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 64, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 63, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 62, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 61, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 60, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 59, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 58, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 57, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 56, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 55, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 36, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 35, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 34, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 33, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 32, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 31, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 105 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 107.000000 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/sucD-down-5d7d06fb/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sucD-down-5d7d06fb/inputs/seq.fa: 1 curr_seq: _GCGGAUAUCGGUGAAGCACUGAAAACUGUUCUGAAAUAAAUAUCUGUAAUAAGAAAUAGCCCUCGCCGCUUCCCUCUACAGGAAUGGCGAAGGGCUGUCGGUUUCGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGAUAUCGGUGAAGCACUGAAAACUGUUCUGAAAUAAAUAUCUGUAAUAAGAAAUAGCCCUCGCCGCUUCCCUCUACAGGAAUGGCGAAGGGCUGUCGGUUUCGA 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 107 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: 540 n_atoms_counter: 540 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((...((((((...))))))...))))..((((((.....(((......))).(((((((((((((.((((.......))))))))).))))))))..))))))._ nucl1: 12, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 11, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 10, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 9, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 8, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 7, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 3, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 2, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 1, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 0, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 44, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 43, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 42, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 72, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 71, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 70, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 69, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 67, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 66, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 65, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 64, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 63, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 62, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 61, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 60, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 59, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 58, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 57, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 56, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 55, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 36, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 35, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 34, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 33, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 32, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 31, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 105 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 107.000000 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: -441.923824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.923824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.923824 (E_RNA) where: Base-Base interactions energy: -25.247 where: short stacking energy: -25.247 Base-Backbone interact. energy: -0.000 local terms energy: -416.676503 where: bonds (distance) C4'-P energy: -103.959 bonds (distance) P-C4' energy: -96.622 flat angles C4'-P-C4' energy: -78.562 flat angles P-C4'-P energy: -89.867 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -441.923824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.923824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.923824 (E_RNA) where: Base-Base interactions energy: -25.247 where: short stacking energy: -25.247 Base-Backbone interact. energy: -0.000 local terms energy: -416.676503 where: bonds (distance) C4'-P energy: -103.959 bonds (distance) P-C4' energy: -96.622 flat angles C4'-P-C4' energy: -78.562 flat angles P-C4'-P energy: -89.867 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -441.923824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.923824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.923824 (E_RNA) where: Base-Base interactions energy: -25.247 where: short stacking energy: -25.247 Base-Backbone interact. energy: -0.000 local terms energy: -416.676503 where: bonds (distance) C4'-P energy: -103.959 bonds (distance) P-C4' energy: -96.622 flat angles C4'-P-C4' energy: -78.562 flat angles P-C4'-P energy: -89.867 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -441.923824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.923824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.923824 (E_RNA) where: Base-Base interactions energy: -25.247 where: short stacking energy: -25.247 Base-Backbone interact. energy: -0.000 local terms energy: -416.676503 where: bonds (distance) C4'-P energy: -103.959 bonds (distance) P-C4' energy: -96.622 flat angles C4'-P-C4' energy: -78.562 flat angles P-C4'-P energy: -89.867 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -441.923824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.923824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.923824 (E_RNA) where: Base-Base interactions energy: -25.247 where: short stacking energy: -25.247 Base-Backbone interact. energy: -0.000 local terms energy: -416.676503 where: bonds (distance) C4'-P energy: -103.959 bonds (distance) P-C4' energy: -96.622 flat angles C4'-P-C4' energy: -78.562 flat angles P-C4'-P energy: -89.867 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -441.923824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.923824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.923824 (E_RNA) where: Base-Base interactions energy: -25.247 where: short stacking energy: -25.247 Base-Backbone interact. energy: -0.000 local terms energy: -416.676503 where: bonds (distance) C4'-P energy: -103.959 bonds (distance) P-C4' energy: -96.622 flat angles C4'-P-C4' energy: -78.562 flat angles P-C4'-P energy: -89.867 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -441.923824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.923824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.923824 (E_RNA) where: Base-Base interactions energy: -25.247 where: short stacking energy: -25.247 Base-Backbone interact. energy: -0.000 local terms energy: -416.676503 where: bonds (distance) C4'-P energy: -103.959 bonds (distance) P-C4' energy: -96.622 flat angles C4'-P-C4' energy: -78.562 flat angles P-C4'-P energy: -89.867 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -441.923824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.923824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.923824 (E_RNA) where: Base-Base interactions energy: -25.247 where: short stacking energy: -25.247 Base-Backbone interact. energy: -0.000 local terms energy: -416.676503 where: bonds (distance) C4'-P energy: -103.959 bonds (distance) P-C4' energy: -96.622 flat angles C4'-P-C4' energy: -78.562 flat angles P-C4'-P energy: -89.867 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -441.923824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.923824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.923824 (E_RNA) where: Base-Base interactions energy: -25.247 where: short stacking energy: -25.247 Base-Backbone interact. energy: -0.000 local terms energy: -416.676503 where: bonds (distance) C4'-P energy: -103.959 bonds (distance) P-C4' energy: -96.622 flat angles C4'-P-C4' energy: -78.562 flat angles P-C4'-P energy: -89.867 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -441.923824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.923824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.923824 (E_RNA) where: Base-Base interactions energy: -25.247 where: short stacking energy: -25.247 Base-Backbone interact. energy: -0.000 local terms energy: -416.676503 where: bonds (distance) C4'-P energy: -103.959 bonds (distance) P-C4' energy: -96.622 flat angles C4'-P-C4' energy: -78.562 flat angles P-C4'-P energy: -89.867 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -552.524784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.524784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.524784 (E_RNA) where: Base-Base interactions energy: -257.054 where: short stacking energy: -242.197 Base-Backbone interact. energy: -0.834 local terms energy: -294.635818 where: bonds (distance) C4'-P energy: -69.125 bonds (distance) P-C4' energy: -72.903 flat angles C4'-P-C4' energy: -69.558 flat angles P-C4'-P energy: -36.454 tors. eta vs tors. theta energy: -46.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -548.500421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.500421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.300421 (E_RNA) where: Base-Base interactions energy: -240.258 where: short stacking energy: -215.169 Base-Backbone interact. energy: -0.370 local terms energy: -300.672547 where: bonds (distance) C4'-P energy: -71.007 bonds (distance) P-C4' energy: -70.373 flat angles C4'-P-C4' energy: -72.931 flat angles P-C4'-P energy: -43.230 tors. eta vs tors. theta energy: -43.132 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -488.577672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.577672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.577672 (E_RNA) where: Base-Base interactions energy: -206.430 where: short stacking energy: -195.349 Base-Backbone interact. energy: 1.186 local terms energy: -283.332998 where: bonds (distance) C4'-P energy: -74.388 bonds (distance) P-C4' energy: -67.443 flat angles C4'-P-C4' energy: -69.940 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -46.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -456.955779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.955779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.755779 (E_RNA) where: Base-Base interactions energy: -187.830 where: short stacking energy: -164.484 Base-Backbone interact. energy: -1.537 local terms energy: -251.389413 where: bonds (distance) C4'-P energy: -60.402 bonds (distance) P-C4' energy: -65.652 flat angles C4'-P-C4' energy: -56.176 flat angles P-C4'-P energy: -42.040 tors. eta vs tors. theta energy: -27.119 Dist. restrs. and SS energy: -16.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -449.263794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.263794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.263794 (E_RNA) where: Base-Base interactions energy: -192.417 where: short stacking energy: -184.218 Base-Backbone interact. energy: -0.663 local terms energy: -256.183778 where: bonds (distance) C4'-P energy: -61.247 bonds (distance) P-C4' energy: -61.373 flat angles C4'-P-C4' energy: -67.961 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -38.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -441.815217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.815217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.815217 (E_RNA) where: Base-Base interactions energy: -27.997 where: short stacking energy: -27.997 Base-Backbone interact. energy: -0.000 local terms energy: -413.817884 where: bonds (distance) C4'-P energy: -103.139 bonds (distance) P-C4' energy: -94.584 flat angles C4'-P-C4' energy: -77.913 flat angles P-C4'-P energy: -89.577 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -442.782907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.782907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.782907 (E_RNA) where: Base-Base interactions energy: -35.169 where: short stacking energy: -35.169 Base-Backbone interact. energy: -0.000 local terms energy: -407.613908 where: bonds (distance) C4'-P energy: -100.209 bonds (distance) P-C4' energy: -90.948 flat angles C4'-P-C4' energy: -78.713 flat angles P-C4'-P energy: -88.798 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -442.142748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.142748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.142748 (E_RNA) where: Base-Base interactions energy: -28.430 where: short stacking energy: -28.430 Base-Backbone interact. energy: -0.000 local terms energy: -413.712669 where: bonds (distance) C4'-P energy: -103.139 bonds (distance) P-C4' energy: -94.584 flat angles C4'-P-C4' energy: -77.770 flat angles P-C4'-P energy: -89.614 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -442.125867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.125867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.125867 (E_RNA) where: Base-Base interactions energy: -26.352 where: short stacking energy: -26.352 Base-Backbone interact. energy: -0.000 local terms energy: -415.774047 where: bonds (distance) C4'-P energy: -103.727 bonds (distance) P-C4' energy: -96.609 flat angles C4'-P-C4' energy: -77.680 flat angles P-C4'-P energy: -89.792 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -442.125960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.125960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.125960 (E_RNA) where: Base-Base interactions energy: -26.352 where: short stacking energy: -26.352 Base-Backbone interact. energy: -0.000 local terms energy: -415.774047 where: bonds (distance) C4'-P energy: -103.727 bonds (distance) P-C4' energy: -96.609 flat angles C4'-P-C4' energy: -77.680 flat angles P-C4'-P energy: -89.792 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -566.694474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.694474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.694474 (E_RNA) where: Base-Base interactions energy: -267.279 where: short stacking energy: -225.587 Base-Backbone interact. energy: -0.818 local terms energy: -298.597181 where: bonds (distance) C4'-P energy: -59.937 bonds (distance) P-C4' energy: -72.463 flat angles C4'-P-C4' energy: -71.646 flat angles P-C4'-P energy: -40.041 tors. eta vs tors. theta energy: -54.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -650.695554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.695554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.095554 (E_RNA) where: Base-Base interactions energy: -357.570 where: short stacking energy: -194.191 Base-Backbone interact. energy: -1.883 local terms energy: -278.641858 where: bonds (distance) C4'-P energy: -68.695 bonds (distance) P-C4' energy: -54.774 flat angles C4'-P-C4' energy: -63.249 flat angles P-C4'-P energy: -46.991 tors. eta vs tors. theta energy: -44.933 Dist. restrs. and SS energy: -12.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -543.312132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.312132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.312132 (E_RNA) where: Base-Base interactions energy: -253.928 where: short stacking energy: -199.332 Base-Backbone interact. energy: -0.328 local terms energy: -280.055861 where: bonds (distance) C4'-P energy: -63.487 bonds (distance) P-C4' energy: -76.693 flat angles C4'-P-C4' energy: -63.971 flat angles P-C4'-P energy: -37.382 tors. eta vs tors. theta energy: -38.522 Dist. restrs. and SS energy: -9.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -492.947203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.947203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.347203 (E_RNA) where: Base-Base interactions energy: -225.644 where: short stacking energy: -161.930 Base-Backbone interact. energy: -1.401 local terms energy: -244.302941 where: bonds (distance) C4'-P energy: -58.962 bonds (distance) P-C4' energy: -69.766 flat angles C4'-P-C4' energy: -60.765 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -28.398 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -546.497946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.497946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.697946 (E_RNA) where: Base-Base interactions energy: -271.993 where: short stacking energy: -161.017 Base-Backbone interact. energy: -0.598 local terms energy: -245.107177 where: bonds (distance) C4'-P energy: -48.590 bonds (distance) P-C4' energy: -67.937 flat angles C4'-P-C4' energy: -53.249 flat angles P-C4'-P energy: -41.996 tors. eta vs tors. theta energy: -33.335 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -458.025020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.025020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.425020 (E_RNA) where: Base-Base interactions energy: -224.210 where: short stacking energy: -146.464 Base-Backbone interact. energy: -1.719 local terms energy: -210.495723 where: bonds (distance) C4'-P energy: -54.008 bonds (distance) P-C4' energy: -60.116 flat angles C4'-P-C4' energy: -59.202 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -17.689 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -407.267000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.267000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.467000 (E_RNA) where: Base-Base interactions energy: -185.381 where: short stacking energy: -125.448 Base-Backbone interact. energy: -1.157 local terms energy: -218.928495 where: bonds (distance) C4'-P energy: -59.582 bonds (distance) P-C4' energy: -60.285 flat angles C4'-P-C4' energy: -59.240 flat angles P-C4'-P energy: -29.818 tors. eta vs tors. theta energy: -10.003 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: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -489.247723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.247723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.847723 (E_RNA) where: Base-Base interactions energy: -236.283 where: short stacking energy: -132.754 Base-Backbone interact. energy: -0.666 local terms energy: -201.898505 where: bonds (distance) C4'-P energy: -47.035 bonds (distance) P-C4' energy: -64.721 flat angles C4'-P-C4' energy: -48.899 flat angles P-C4'-P energy: -32.534 tors. eta vs tors. theta energy: -8.709 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -305.721864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.721864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.921864 (E_RNA) where: Base-Base interactions energy: -111.883 where: short stacking energy: -97.520 Base-Backbone interact. energy: -1.728 local terms energy: -190.310391 where: bonds (distance) C4'-P energy: -49.657 bonds (distance) P-C4' energy: -52.303 flat angles C4'-P-C4' energy: -55.784 flat angles P-C4'-P energy: -29.970 tors. eta vs tors. theta energy: -2.596 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: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -296.624111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.624111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.824111 (E_RNA) where: Base-Base interactions energy: -116.507 where: short stacking energy: -97.796 Base-Backbone interact. energy: -0.258 local terms energy: -178.059284 where: bonds (distance) C4'-P energy: -53.204 bonds (distance) P-C4' energy: -66.492 flat angles C4'-P-C4' energy: -52.969 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: 6.127 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: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -768.470693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.470693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.670693 (E_RNA) where: Base-Base interactions energy: -446.200 where: short stacking energy: -253.415 Base-Backbone interact. energy: -1.334 local terms energy: -301.136770 where: bonds (distance) C4'-P energy: -57.392 bonds (distance) P-C4' energy: -68.787 flat angles C4'-P-C4' energy: -62.827 flat angles P-C4'-P energy: -39.826 tors. eta vs tors. theta energy: -72.305 Dist. restrs. and SS energy: -19.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -582.507297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.507297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.307297 (E_RNA) where: Base-Base interactions energy: -286.458 where: short stacking energy: -203.056 Base-Backbone interact. energy: -1.238 local terms energy: -287.611399 where: bonds (distance) C4'-P energy: -60.212 bonds (distance) P-C4' energy: -72.055 flat angles C4'-P-C4' energy: -66.686 flat angles P-C4'-P energy: -49.332 tors. eta vs tors. theta energy: -39.326 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -566.981923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.981923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.981923 (E_RNA) where: Base-Base interactions energy: -261.532 where: short stacking energy: -176.803 Base-Backbone interact. energy: 0.569 local terms energy: -288.019000 where: bonds (distance) C4'-P energy: -74.502 bonds (distance) P-C4' energy: -73.504 flat angles C4'-P-C4' energy: -58.087 flat angles P-C4'-P energy: -47.117 tors. eta vs tors. theta energy: -34.809 Dist. restrs. and SS energy: -18.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -594.013111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.013111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.413111 (E_RNA) where: Base-Base interactions energy: -291.962 where: short stacking energy: -214.458 Base-Backbone interact. energy: -0.307 local terms energy: -280.144287 where: bonds (distance) C4'-P energy: -60.514 bonds (distance) P-C4' energy: -68.180 flat angles C4'-P-C4' energy: -64.852 flat angles P-C4'-P energy: -35.448 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -621.020002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.020002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.020002 (E_RNA) where: Base-Base interactions energy: -333.122 where: short stacking energy: -178.419 Base-Backbone interact. energy: -1.244 local terms energy: -250.654505 where: bonds (distance) C4'-P energy: -60.781 bonds (distance) P-C4' energy: -65.636 flat angles C4'-P-C4' energy: -52.936 flat angles P-C4'-P energy: -41.548 tors. eta vs tors. theta energy: -29.753 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -537.204923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.204923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.004923 (E_RNA) where: Base-Base interactions energy: -279.549 where: short stacking energy: -153.321 Base-Backbone interact. energy: -1.917 local terms energy: -221.538958 where: bonds (distance) C4'-P energy: -51.255 bonds (distance) P-C4' energy: -59.916 flat angles C4'-P-C4' energy: -63.922 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -22.269 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -457.370646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.370646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.370646 (E_RNA) where: Base-Base interactions energy: -202.565 where: short stacking energy: -120.084 Base-Backbone interact. energy: -1.583 local terms energy: -217.222782 where: bonds (distance) C4'-P energy: -58.471 bonds (distance) P-C4' energy: -54.746 flat angles C4'-P-C4' energy: -54.555 flat angles P-C4'-P energy: -40.292 tors. eta vs tors. theta energy: -9.159 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -378.995407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.995407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.595407 (E_RNA) where: Base-Base interactions energy: -155.386 where: short stacking energy: -109.062 Base-Backbone interact. energy: -2.482 local terms energy: -215.728057 where: bonds (distance) C4'-P energy: -69.420 bonds (distance) P-C4' energy: -57.713 flat angles C4'-P-C4' energy: -60.707 flat angles P-C4'-P energy: -30.818 tors. eta vs tors. theta energy: 2.930 Dist. restrs. and SS energy: -5.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -367.383339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.383339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.383339 (E_RNA) where: Base-Base interactions energy: -147.008 where: short stacking energy: -94.401 Base-Backbone interact. energy: -0.681 local terms energy: -192.694899 where: bonds (distance) C4'-P energy: -61.815 bonds (distance) P-C4' energy: -58.416 flat angles C4'-P-C4' energy: -42.717 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -3.119 Dist. restrs. and SS energy: -27.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -289.339566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.339566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.739566 (E_RNA) where: Base-Base interactions energy: -107.641 where: short stacking energy: -81.030 Base-Backbone interact. energy: 4.236 local terms energy: -182.334933 where: bonds (distance) C4'-P energy: -63.806 bonds (distance) P-C4' energy: -52.952 flat angles C4'-P-C4' energy: -54.005 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: 12.337 Dist. restrs. and SS energy: -3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -828.222359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.222359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.822359 (E_RNA) where: Base-Base interactions energy: -485.354 where: short stacking energy: -254.409 Base-Backbone interact. energy: 0.728 local terms energy: -320.196183 where: bonds (distance) C4'-P energy: -64.039 bonds (distance) P-C4' energy: -71.319 flat angles C4'-P-C4' energy: -74.307 flat angles P-C4'-P energy: -42.014 tors. eta vs tors. theta energy: -68.517 Dist. restrs. and SS energy: -23.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -624.211267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.211267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.211267 (E_RNA) where: Base-Base interactions energy: -322.211 where: short stacking energy: -227.369 Base-Backbone interact. energy: -0.622 local terms energy: -283.378148 where: bonds (distance) C4'-P energy: -52.515 bonds (distance) P-C4' energy: -62.603 flat angles C4'-P-C4' energy: -72.893 flat angles P-C4'-P energy: -46.754 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: -18.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -540.606380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.606380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.206380 (E_RNA) where: Base-Base interactions energy: -274.549 where: short stacking energy: -164.012 Base-Backbone interact. energy: -1.350 local terms energy: -259.307595 where: bonds (distance) C4'-P energy: -74.579 bonds (distance) P-C4' energy: -70.373 flat angles C4'-P-C4' energy: -49.841 flat angles P-C4'-P energy: -40.904 tors. eta vs tors. theta energy: -23.611 Dist. restrs. and SS energy: -5.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -596.319981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.319981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.519981 (E_RNA) where: Base-Base interactions energy: -316.294 where: short stacking energy: -209.515 Base-Backbone interact. energy: 0.406 local terms energy: -260.632166 where: bonds (distance) C4'-P energy: -46.614 bonds (distance) P-C4' energy: -56.022 flat angles C4'-P-C4' energy: -68.134 flat angles P-C4'-P energy: -44.055 tors. eta vs tors. theta energy: -45.808 Dist. restrs. and SS energy: -19.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -598.293060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.293060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.693060 (E_RNA) where: Base-Base interactions energy: -318.200 where: short stacking energy: -164.098 Base-Backbone interact. energy: -1.299 local terms energy: -248.194502 where: bonds (distance) C4'-P energy: -55.717 bonds (distance) P-C4' energy: -67.522 flat angles C4'-P-C4' energy: -57.616 flat angles P-C4'-P energy: -35.303 tors. eta vs tors. theta energy: -32.036 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -609.767223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.767223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.567223 (E_RNA) where: Base-Base interactions energy: -298.908 where: short stacking energy: -141.164 Base-Backbone interact. energy: -3.844 local terms energy: -254.814751 where: bonds (distance) C4'-P energy: -63.543 bonds (distance) P-C4' energy: -61.784 flat angles C4'-P-C4' energy: -69.891 flat angles P-C4'-P energy: -36.506 tors. eta vs tors. theta energy: -23.090 Dist. restrs. and SS energy: -52.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -605.851805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.851805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.451805 (E_RNA) where: Base-Base interactions energy: -337.493 where: short stacking energy: -127.985 Base-Backbone interact. energy: -0.225 local terms energy: -217.733394 where: bonds (distance) C4'-P energy: -63.378 bonds (distance) P-C4' energy: -59.906 flat angles C4'-P-C4' energy: -50.135 flat angles P-C4'-P energy: -39.159 tors. eta vs tors. theta energy: -5.156 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -486.995093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.995093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.595093 (E_RNA) where: Base-Base interactions energy: -227.827 where: short stacking energy: -115.786 Base-Backbone interact. energy: 0.357 local terms energy: -218.125040 where: bonds (distance) C4'-P energy: -55.338 bonds (distance) P-C4' energy: -66.661 flat angles C4'-P-C4' energy: -43.251 flat angles P-C4'-P energy: -41.816 tors. eta vs tors. theta energy: -11.059 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -402.382344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.382344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.182344 (E_RNA) where: Base-Base interactions energy: -151.557 where: short stacking energy: -97.618 Base-Backbone interact. energy: 0.028 local terms energy: -207.653551 where: bonds (distance) C4'-P energy: -54.909 bonds (distance) P-C4' energy: -68.555 flat angles C4'-P-C4' energy: -52.649 flat angles P-C4'-P energy: -31.251 tors. eta vs tors. theta energy: -0.291 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -296.237018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.237018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.837018 (E_RNA) where: Base-Base interactions energy: -110.337 where: short stacking energy: -75.450 Base-Backbone interact. energy: -0.026 local terms energy: -171.473781 where: bonds (distance) C4'-P energy: -43.567 bonds (distance) P-C4' energy: -52.919 flat angles C4'-P-C4' energy: -43.268 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -3.974 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -871.683294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.683294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.083294 (E_RNA) where: Base-Base interactions energy: -530.005 where: short stacking energy: -259.352 Base-Backbone interact. energy: -1.347 local terms energy: -300.730815 where: bonds (distance) C4'-P energy: -58.107 bonds (distance) P-C4' energy: -66.117 flat angles C4'-P-C4' energy: -76.111 flat angles P-C4'-P energy: -41.254 tors. eta vs tors. theta energy: -59.142 Dist. restrs. and SS energy: -39.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -712.820579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.820579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.620579 (E_RNA) where: Base-Base interactions energy: -375.754 where: short stacking energy: -218.809 Base-Backbone interact. energy: -0.324 local terms energy: -284.542639 where: bonds (distance) C4'-P energy: -65.885 bonds (distance) P-C4' energy: -71.583 flat angles C4'-P-C4' energy: -53.673 flat angles P-C4'-P energy: -41.054 tors. eta vs tors. theta energy: -52.348 Dist. restrs. and SS energy: -52.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -723.430123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.430123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.630123 (E_RNA) where: Base-Base interactions energy: -403.348 where: short stacking energy: -219.251 Base-Backbone interact. energy: -2.016 local terms energy: -280.266605 where: bonds (distance) C4'-P energy: -39.513 bonds (distance) P-C4' energy: -71.558 flat angles C4'-P-C4' energy: -75.010 flat angles P-C4'-P energy: -42.506 tors. eta vs tors. theta energy: -51.679 Dist. restrs. and SS energy: -37.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -644.106198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.106198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.306198 (E_RNA) where: Base-Base interactions energy: -355.069 where: short stacking energy: -189.699 Base-Backbone interact. energy: 3.055 local terms energy: -263.292098 where: bonds (distance) C4'-P energy: -60.715 bonds (distance) P-C4' energy: -62.720 flat angles C4'-P-C4' energy: -60.420 flat angles P-C4'-P energy: -47.576 tors. eta vs tors. theta energy: -31.861 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -659.595049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.595049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.995049 (E_RNA) where: Base-Base interactions energy: -355.929 where: short stacking energy: -205.285 Base-Backbone interact. energy: -0.352 local terms energy: -254.713986 where: bonds (distance) C4'-P energy: -60.624 bonds (distance) P-C4' energy: -56.489 flat angles C4'-P-C4' energy: -65.153 flat angles P-C4'-P energy: -32.797 tors. eta vs tors. theta energy: -39.651 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -636.642072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.642072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.642072 (E_RNA) where: Base-Base interactions energy: -319.459 where: short stacking energy: -163.936 Base-Backbone interact. energy: -1.270 local terms energy: -252.912845 where: bonds (distance) C4'-P energy: -55.859 bonds (distance) P-C4' energy: -60.066 flat angles C4'-P-C4' energy: -66.207 flat angles P-C4'-P energy: -41.870 tors. eta vs tors. theta energy: -28.911 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -618.027912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.027912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.627912 (E_RNA) where: Base-Base interactions energy: -333.578 where: short stacking energy: -159.972 Base-Backbone interact. energy: -0.911 local terms energy: -233.139216 where: bonds (distance) C4'-P energy: -60.099 bonds (distance) P-C4' energy: -55.770 flat angles C4'-P-C4' energy: -65.197 flat angles P-C4'-P energy: -35.126 tors. eta vs tors. theta energy: -16.947 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -578.967266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.967266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.767266 (E_RNA) where: Base-Base interactions energy: -294.325 where: short stacking energy: -158.396 Base-Backbone interact. energy: -0.739 local terms energy: -222.702924 where: bonds (distance) C4'-P energy: -48.148 bonds (distance) P-C4' energy: -55.500 flat angles C4'-P-C4' energy: -58.611 flat angles P-C4'-P energy: -37.790 tors. eta vs tors. theta energy: -22.654 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -451.689727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.689727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.889727 (E_RNA) where: Base-Base interactions energy: -203.528 where: short stacking energy: -100.361 Base-Backbone interact. energy: 2.496 local terms energy: -203.857142 where: bonds (distance) C4'-P energy: -61.937 bonds (distance) P-C4' energy: -62.133 flat angles C4'-P-C4' energy: -59.146 flat angles P-C4'-P energy: -28.419 tors. eta vs tors. theta energy: 7.777 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -317.505945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.505945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.505945 (E_RNA) where: Base-Base interactions energy: -121.046 where: short stacking energy: -78.517 Base-Backbone interact. energy: -2.119 local terms energy: -176.341375 where: bonds (distance) C4'-P energy: -58.794 bonds (distance) P-C4' energy: -56.792 flat angles C4'-P-C4' energy: -41.601 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: 4.075 Dist. restrs. and SS energy: -18.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -870.901220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.901220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.501220 (E_RNA) where: Base-Base interactions energy: -538.185 where: short stacking energy: -245.604 Base-Backbone interact. energy: -0.253 local terms energy: -300.063610 where: bonds (distance) C4'-P energy: -69.319 bonds (distance) P-C4' energy: -72.422 flat angles C4'-P-C4' energy: -58.918 flat angles P-C4'-P energy: -43.125 tors. eta vs tors. theta energy: -56.280 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -793.098806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.098806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.298806 (E_RNA) where: Base-Base interactions energy: -440.249 where: short stacking energy: -253.378 Base-Backbone interact. energy: -2.307 local terms energy: -312.742061 where: bonds (distance) C4'-P energy: -66.510 bonds (distance) P-C4' energy: -71.482 flat angles C4'-P-C4' energy: -72.159 flat angles P-C4'-P energy: -40.939 tors. eta vs tors. theta energy: -61.652 Dist. restrs. and SS energy: -37.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -690.460332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.460332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.060332 (E_RNA) where: Base-Base interactions energy: -340.855 where: short stacking energy: -175.196 Base-Backbone interact. energy: -0.797 local terms energy: -280.408346 where: bonds (distance) C4'-P energy: -63.916 bonds (distance) P-C4' energy: -69.900 flat angles C4'-P-C4' energy: -66.964 flat angles P-C4'-P energy: -40.153 tors. eta vs tors. theta energy: -39.476 Dist. restrs. and SS energy: -68.400 (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: 5 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -744.023633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.023633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.423633 (E_RNA) where: Base-Base interactions energy: -393.537 where: short stacking energy: -214.025 Base-Backbone interact. energy: 3.065 local terms energy: -295.951944 where: bonds (distance) C4'-P energy: -57.607 bonds (distance) P-C4' energy: -74.507 flat angles C4'-P-C4' energy: -72.554 flat angles P-C4'-P energy: -43.934 tors. eta vs tors. theta energy: -47.351 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -653.092871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.092871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.892871 (E_RNA) where: Base-Base interactions energy: -375.774 where: short stacking energy: -174.858 Base-Backbone interact. energy: 3.113 local terms energy: -237.231466 where: bonds (distance) C4'-P energy: -49.990 bonds (distance) P-C4' energy: -55.189 flat angles C4'-P-C4' energy: -65.251 flat angles P-C4'-P energy: -35.679 tors. eta vs tors. theta energy: -31.123 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -675.945108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.945108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.745108 (E_RNA) where: Base-Base interactions energy: -353.698 where: short stacking energy: -180.346 Base-Backbone interact. energy: -1.054 local terms energy: -241.993043 where: bonds (distance) C4'-P energy: -54.289 bonds (distance) P-C4' energy: -53.130 flat angles C4'-P-C4' energy: -66.289 flat angles P-C4'-P energy: -32.503 tors. eta vs tors. theta energy: -35.782 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -674.873399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.873399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.073399 (E_RNA) where: Base-Base interactions energy: -361.197 where: short stacking energy: -182.947 Base-Backbone interact. energy: -0.017 local terms energy: -257.858861 where: bonds (distance) C4'-P energy: -55.439 bonds (distance) P-C4' energy: -63.993 flat angles C4'-P-C4' energy: -55.711 flat angles P-C4'-P energy: -43.151 tors. eta vs tors. theta energy: -39.565 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -629.894609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.894609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.094609 (E_RNA) where: Base-Base interactions energy: -332.968 where: short stacking energy: -121.524 Base-Backbone interact. energy: 0.816 local terms energy: -187.942286 where: bonds (distance) C4'-P energy: -46.658 bonds (distance) P-C4' energy: -54.460 flat angles C4'-P-C4' energy: -53.643 flat angles P-C4'-P energy: -31.117 tors. eta vs tors. theta energy: -2.065 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -497.774556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.774556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.374556 (E_RNA) where: Base-Base interactions energy: -235.929 where: short stacking energy: -112.009 Base-Backbone interact. energy: -1.482 local terms energy: -191.963351 where: bonds (distance) C4'-P energy: -58.002 bonds (distance) P-C4' energy: -65.830 flat angles C4'-P-C4' energy: -43.134 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: 2.560 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -417.423124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.423124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.623124 (E_RNA) where: Base-Base interactions energy: -183.421 where: short stacking energy: -93.377 Base-Backbone interact. energy: -0.637 local terms energy: -204.565267 where: bonds (distance) C4'-P energy: -62.879 bonds (distance) P-C4' energy: -60.521 flat angles C4'-P-C4' energy: -46.196 flat angles P-C4'-P energy: -39.313 tors. eta vs tors. theta energy: 4.344 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -908.045472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.045472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.245472 (E_RNA) where: Base-Base interactions energy: -547.811 where: short stacking energy: -247.383 Base-Backbone interact. energy: -0.806 local terms energy: -312.628116 where: bonds (distance) C4'-P energy: -66.637 bonds (distance) P-C4' energy: -66.838 flat angles C4'-P-C4' energy: -66.978 flat angles P-C4'-P energy: -48.945 tors. eta vs tors. theta energy: -63.230 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -835.935441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.935441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.535441 (E_RNA) where: Base-Base interactions energy: -469.728 where: short stacking energy: -246.845 Base-Backbone interact. energy: -1.206 local terms energy: -323.600627 where: bonds (distance) C4'-P energy: -61.009 bonds (distance) P-C4' energy: -64.883 flat angles C4'-P-C4' energy: -77.700 flat angles P-C4'-P energy: -58.406 tors. eta vs tors. theta energy: -61.603 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -756.545417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.545417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.345417 (E_RNA) where: Base-Base interactions energy: -417.462 where: short stacking energy: -193.110 Base-Backbone interact. energy: -2.096 local terms energy: -266.787184 where: bonds (distance) C4'-P energy: -71.651 bonds (distance) P-C4' energy: -66.328 flat angles C4'-P-C4' energy: -57.222 flat angles P-C4'-P energy: -30.599 tors. eta vs tors. theta energy: -40.987 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -756.904127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.904127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.104127 (E_RNA) where: Base-Base interactions energy: -391.514 where: short stacking energy: -192.256 Base-Backbone interact. energy: 1.682 local terms energy: -284.271672 where: bonds (distance) C4'-P energy: -64.558 bonds (distance) P-C4' energy: -66.483 flat angles C4'-P-C4' energy: -68.277 flat angles P-C4'-P energy: -49.264 tors. eta vs tors. theta energy: -35.690 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -782.723874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.723874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.123874 (E_RNA) where: Base-Base interactions energy: -422.132 where: short stacking energy: -194.628 Base-Backbone interact. energy: 0.638 local terms energy: -258.630213 where: bonds (distance) C4'-P energy: -55.344 bonds (distance) P-C4' energy: -57.956 flat angles C4'-P-C4' energy: -64.330 flat angles P-C4'-P energy: -42.381 tors. eta vs tors. theta energy: -38.619 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -642.043804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.043804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.043804 (E_RNA) where: Base-Base interactions energy: -354.004 where: short stacking energy: -167.481 Base-Backbone interact. energy: 0.477 local terms energy: -225.517159 where: bonds (distance) C4'-P energy: -58.492 bonds (distance) P-C4' energy: -67.564 flat angles C4'-P-C4' energy: -51.414 flat angles P-C4'-P energy: -31.148 tors. eta vs tors. theta energy: -16.899 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -654.188069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.188069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.588069 (E_RNA) where: Base-Base interactions energy: -356.903 where: short stacking energy: -167.808 Base-Backbone interact. energy: 0.031 local terms energy: -230.715932 where: bonds (distance) C4'-P energy: -59.461 bonds (distance) P-C4' energy: -56.813 flat angles C4'-P-C4' energy: -68.443 flat angles P-C4'-P energy: -34.330 tors. eta vs tors. theta energy: -11.668 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -791.322696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.322696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.122696 (E_RNA) where: Base-Base interactions energy: -407.595 where: short stacking energy: -165.855 Base-Backbone interact. energy: -1.753 local terms energy: -248.775295 where: bonds (distance) C4'-P energy: -61.530 bonds (distance) P-C4' energy: -67.013 flat angles C4'-P-C4' energy: -48.601 flat angles P-C4'-P energy: -36.485 tors. eta vs tors. theta energy: -35.146 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -555.916401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.916401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.116401 (E_RNA) where: Base-Base interactions energy: -290.607 where: short stacking energy: -135.957 Base-Backbone interact. energy: -1.302 local terms energy: -190.208093 where: bonds (distance) C4'-P energy: -43.801 bonds (distance) P-C4' energy: -53.710 flat angles C4'-P-C4' energy: -45.740 flat angles P-C4'-P energy: -35.287 tors. eta vs tors. theta energy: -11.670 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -568.885909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.885909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.885909 (E_RNA) where: Base-Base interactions energy: -312.882 where: short stacking energy: -126.319 Base-Backbone interact. energy: -3.025 local terms energy: -171.978540 where: bonds (distance) C4'-P energy: -45.807 bonds (distance) P-C4' energy: -54.020 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -29.026 tors. eta vs tors. theta energy: -7.987 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -938.346484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.346484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.546484 (E_RNA) where: Base-Base interactions energy: -568.985 where: short stacking energy: -228.458 Base-Backbone interact. energy: 3.783 local terms energy: -317.344842 where: bonds (distance) C4'-P energy: -66.684 bonds (distance) P-C4' energy: -75.321 flat angles C4'-P-C4' energy: -78.272 flat angles P-C4'-P energy: -41.432 tors. eta vs tors. theta energy: -55.636 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -815.823875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.823875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.823875 (E_RNA) where: Base-Base interactions energy: -477.992 where: short stacking energy: -242.960 Base-Backbone interact. energy: -0.670 local terms energy: -301.161046 where: bonds (distance) C4'-P energy: -63.110 bonds (distance) P-C4' energy: -58.849 flat angles C4'-P-C4' energy: -72.772 flat angles P-C4'-P energy: -43.340 tors. eta vs tors. theta energy: -63.090 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -818.158952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.158952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.358952 (E_RNA) where: Base-Base interactions energy: -421.747 where: short stacking energy: -223.691 Base-Backbone interact. energy: -4.499 local terms energy: -309.113271 where: bonds (distance) C4'-P energy: -63.672 bonds (distance) P-C4' energy: -64.996 flat angles C4'-P-C4' energy: -73.249 flat angles P-C4'-P energy: -43.637 tors. eta vs tors. theta energy: -63.560 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -869.206083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.206083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.206083 (E_RNA) where: Base-Base interactions energy: -466.774 where: short stacking energy: -210.094 Base-Backbone interact. energy: -1.438 local terms energy: -283.993709 where: bonds (distance) C4'-P energy: -69.598 bonds (distance) P-C4' energy: -61.965 flat angles C4'-P-C4' energy: -73.983 flat angles P-C4'-P energy: -28.699 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -764.949548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.949548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.949548 (E_RNA) where: Base-Base interactions energy: -404.405 where: short stacking energy: -156.783 Base-Backbone interact. energy: -2.933 local terms energy: -240.611943 where: bonds (distance) C4'-P energy: -57.921 bonds (distance) P-C4' energy: -75.416 flat angles C4'-P-C4' energy: -48.163 flat angles P-C4'-P energy: -32.071 tors. eta vs tors. theta energy: -27.041 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -706.409165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.409165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.009165 (E_RNA) where: Base-Base interactions energy: -390.949 where: short stacking energy: -195.262 Base-Backbone interact. energy: 2.353 local terms energy: -258.414059 where: bonds (distance) C4'-P energy: -66.584 bonds (distance) P-C4' energy: -63.541 flat angles C4'-P-C4' energy: -55.301 flat angles P-C4'-P energy: -41.561 tors. eta vs tors. theta energy: -31.426 Dist. restrs. and SS energy: -59.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -686.624304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.624304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.424304 (E_RNA) where: Base-Base interactions energy: -368.446 where: short stacking energy: -164.276 Base-Backbone interact. energy: -2.749 local terms energy: -254.229820 where: bonds (distance) C4'-P energy: -64.778 bonds (distance) P-C4' energy: -68.008 flat angles C4'-P-C4' energy: -60.795 flat angles P-C4'-P energy: -39.370 tors. eta vs tors. theta energy: -21.279 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -907.853615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.853615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.453615 (E_RNA) where: Base-Base interactions energy: -499.430 where: short stacking energy: -212.441 Base-Backbone interact. energy: 0.828 local terms energy: -241.852193 where: bonds (distance) C4'-P energy: -56.517 bonds (distance) P-C4' energy: -55.495 flat angles C4'-P-C4' energy: -59.179 flat angles P-C4'-P energy: -39.310 tors. eta vs tors. theta energy: -31.350 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -598.378268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.378268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.978268 (E_RNA) where: Base-Base interactions energy: -288.363 where: short stacking energy: -133.174 Base-Backbone interact. energy: -1.473 local terms energy: -213.141812 where: bonds (distance) C4'-P energy: -54.181 bonds (distance) P-C4' energy: -76.538 flat angles C4'-P-C4' energy: -45.936 flat angles P-C4'-P energy: -36.423 tors. eta vs tors. theta energy: -0.064 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -809.228204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.228204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.628204 (E_RNA) where: Base-Base interactions energy: -440.090 where: short stacking energy: -186.400 Base-Backbone interact. energy: -1.611 local terms energy: -246.927822 where: bonds (distance) C4'-P energy: -51.071 bonds (distance) P-C4' energy: -59.671 flat angles C4'-P-C4' energy: -54.233 flat angles P-C4'-P energy: -39.481 tors. eta vs tors. theta energy: -42.471 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -924.702524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.702524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.302524 (E_RNA) where: Base-Base interactions energy: -558.054 where: short stacking energy: -230.885 Base-Backbone interact. energy: -0.451 local terms energy: -315.797639 where: bonds (distance) C4'-P energy: -67.924 bonds (distance) P-C4' energy: -78.375 flat angles C4'-P-C4' energy: -75.786 flat angles P-C4'-P energy: -44.105 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -847.369792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.369792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.569792 (E_RNA) where: Base-Base interactions energy: -496.244 where: short stacking energy: -261.038 Base-Backbone interact. energy: -0.746 local terms energy: -312.579537 where: bonds (distance) C4'-P energy: -61.702 bonds (distance) P-C4' energy: -77.671 flat angles C4'-P-C4' energy: -73.165 flat angles P-C4'-P energy: -43.401 tors. eta vs tors. theta energy: -56.641 Dist. restrs. and SS energy: -37.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -938.241606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.241606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.241606 (E_RNA) where: Base-Base interactions energy: -545.688 where: short stacking energy: -235.952 Base-Backbone interact. energy: 0.243 local terms energy: -275.796425 where: bonds (distance) C4'-P energy: -59.878 bonds (distance) P-C4' energy: -58.264 flat angles C4'-P-C4' energy: -61.316 flat angles P-C4'-P energy: -43.602 tors. eta vs tors. theta energy: -52.735 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -824.229120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.229120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.829120 (E_RNA) where: Base-Base interactions energy: -444.514 where: short stacking energy: -198.829 Base-Backbone interact. energy: -0.258 local terms energy: -302.056690 where: bonds (distance) C4'-P energy: -61.533 bonds (distance) P-C4' energy: -62.085 flat angles C4'-P-C4' energy: -72.429 flat angles P-C4'-P energy: -51.958 tors. eta vs tors. theta energy: -54.051 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -749.318746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.318746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.118746 (E_RNA) where: Base-Base interactions energy: -402.049 where: short stacking energy: -188.804 Base-Backbone interact. energy: -2.302 local terms energy: -265.767257 where: bonds (distance) C4'-P energy: -61.294 bonds (distance) P-C4' energy: -60.939 flat angles C4'-P-C4' energy: -64.865 flat angles P-C4'-P energy: -38.894 tors. eta vs tors. theta energy: -39.776 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -699.297354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.297354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.497354 (E_RNA) where: Base-Base interactions energy: -363.145 where: short stacking energy: -132.908 Base-Backbone interact. energy: -2.738 local terms energy: -223.613494 where: bonds (distance) C4'-P energy: -55.492 bonds (distance) P-C4' energy: -58.420 flat angles C4'-P-C4' energy: -66.615 flat angles P-C4'-P energy: -31.537 tors. eta vs tors. theta energy: -11.551 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -992.086749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.086749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.286749 (E_RNA) where: Base-Base interactions energy: -558.749 where: short stacking energy: -240.708 Base-Backbone interact. energy: -1.782 local terms energy: -258.756645 where: bonds (distance) C4'-P energy: -55.717 bonds (distance) P-C4' energy: -63.420 flat angles C4'-P-C4' energy: -66.015 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -56.044 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -646.778702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.778702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.778702 (E_RNA) where: Base-Base interactions energy: -360.068 where: short stacking energy: -175.356 Base-Backbone interact. energy: 1.495 local terms energy: -225.206131 where: bonds (distance) C4'-P energy: -57.595 bonds (distance) P-C4' energy: -59.341 flat angles C4'-P-C4' energy: -51.328 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -30.548 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -812.210169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.210169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.610169 (E_RNA) where: Base-Base interactions energy: -442.549 where: short stacking energy: -178.312 Base-Backbone interact. energy: -1.093 local terms energy: -238.967855 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -63.079 flat angles C4'-P-C4' energy: -54.398 flat angles P-C4'-P energy: -36.936 tors. eta vs tors. theta energy: -44.955 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -598.965317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.965317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.965317 (E_RNA) where: Base-Base interactions energy: -287.830 where: short stacking energy: -127.305 Base-Backbone interact. energy: -0.742 local terms energy: -211.393147 where: bonds (distance) C4'-P energy: -63.286 bonds (distance) P-C4' energy: -52.149 flat angles C4'-P-C4' energy: -62.789 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -10.241 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -931.453840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.453840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.253840 (E_RNA) where: Base-Base interactions energy: -556.193 where: short stacking energy: -261.421 Base-Backbone interact. energy: -2.996 local terms energy: -320.064844 where: bonds (distance) C4'-P energy: -68.694 bonds (distance) P-C4' energy: -66.845 flat angles C4'-P-C4' energy: -77.090 flat angles P-C4'-P energy: -51.316 tors. eta vs tors. theta energy: -56.120 Dist. restrs. and SS energy: -52.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -972.900302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.900302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.300302 (E_RNA) where: Base-Base interactions energy: -550.612 where: short stacking energy: -273.131 Base-Backbone interact. energy: -1.826 local terms energy: -308.863091 where: bonds (distance) C4'-P energy: -70.850 bonds (distance) P-C4' energy: -63.283 flat angles C4'-P-C4' energy: -59.005 flat angles P-C4'-P energy: -46.208 tors. eta vs tors. theta energy: -69.516 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -870.259133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.259133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.659133 (E_RNA) where: Base-Base interactions energy: -529.190 where: short stacking energy: -257.457 Base-Backbone interact. energy: 1.364 local terms energy: -284.833724 where: bonds (distance) C4'-P energy: -55.813 bonds (distance) P-C4' energy: -64.505 flat angles C4'-P-C4' energy: -64.806 flat angles P-C4'-P energy: -39.490 tors. eta vs tors. theta energy: -60.220 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -791.191070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.191070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.391070 (E_RNA) where: Base-Base interactions energy: -432.607 where: short stacking energy: -201.885 Base-Backbone interact. energy: -0.543 local terms energy: -275.240789 where: bonds (distance) C4'-P energy: -56.960 bonds (distance) P-C4' energy: -66.107 flat angles C4'-P-C4' energy: -72.170 flat angles P-C4'-P energy: -37.166 tors. eta vs tors. theta energy: -42.838 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -802.932822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.932822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.532822 (E_RNA) where: Base-Base interactions energy: -428.941 where: short stacking energy: -205.172 Base-Backbone interact. energy: -1.367 local terms energy: -286.224832 where: bonds (distance) C4'-P energy: -68.455 bonds (distance) P-C4' energy: -64.910 flat angles C4'-P-C4' energy: -55.479 flat angles P-C4'-P energy: -39.145 tors. eta vs tors. theta energy: -58.235 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -1035.423854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.423854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.223854 (E_RNA) where: Base-Base interactions energy: -580.987 where: short stacking energy: -243.747 Base-Backbone interact. energy: -2.496 local terms energy: -273.740827 where: bonds (distance) C4'-P energy: -52.754 bonds (distance) P-C4' energy: -62.651 flat angles C4'-P-C4' energy: -65.504 flat angles P-C4'-P energy: -36.662 tors. eta vs tors. theta energy: -56.170 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -759.705577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.705577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.305577 (E_RNA) where: Base-Base interactions energy: -397.618 where: short stacking energy: -154.920 Base-Backbone interact. energy: -0.014 local terms energy: -230.674261 where: bonds (distance) C4'-P energy: -62.034 bonds (distance) P-C4' energy: -64.632 flat angles C4'-P-C4' energy: -49.112 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -28.226 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -883.684697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.684697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.084697 (E_RNA) where: Base-Base interactions energy: -502.396 where: short stacking energy: -220.231 Base-Backbone interact. energy: -2.351 local terms energy: -240.337663 where: bonds (distance) C4'-P energy: -59.888 bonds (distance) P-C4' energy: -47.607 flat angles C4'-P-C4' energy: -49.213 flat angles P-C4'-P energy: -38.066 tors. eta vs tors. theta energy: -45.565 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -583.706808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.706808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.906808 (E_RNA) where: Base-Base interactions energy: -327.021 where: short stacking energy: -162.340 Base-Backbone interact. energy: 3.892 local terms energy: -195.777926 where: bonds (distance) C4'-P energy: -53.987 bonds (distance) P-C4' energy: -48.342 flat angles C4'-P-C4' energy: -50.607 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -16.706 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -697.231281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.231281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.231281 (E_RNA) where: Base-Base interactions energy: -365.646 where: short stacking energy: -157.965 Base-Backbone interact. energy: 12.514 local terms energy: -218.098830 where: bonds (distance) C4'-P energy: -55.139 bonds (distance) P-C4' energy: -45.344 flat angles C4'-P-C4' energy: -69.194 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -21.289 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -1017.168882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.168882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.568882 (E_RNA) where: Base-Base interactions energy: -578.740 where: short stacking energy: -271.743 Base-Backbone interact. energy: 0.123 local terms energy: -326.952107 where: bonds (distance) C4'-P energy: -64.121 bonds (distance) P-C4' energy: -68.416 flat angles C4'-P-C4' energy: -82.330 flat angles P-C4'-P energy: -39.747 tors. eta vs tors. theta energy: -72.337 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -885.662396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.662396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.862396 (E_RNA) where: Base-Base interactions energy: -546.373 where: short stacking energy: -249.151 Base-Backbone interact. energy: -2.633 local terms energy: -289.855468 where: bonds (distance) C4'-P energy: -63.982 bonds (distance) P-C4' energy: -73.080 flat angles C4'-P-C4' energy: -63.926 flat angles P-C4'-P energy: -46.916 tors. eta vs tors. theta energy: -41.952 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -892.015322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.015322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.615322 (E_RNA) where: Base-Base interactions energy: -527.318 where: short stacking energy: -241.142 Base-Backbone interact. energy: -0.367 local terms energy: -295.929638 where: bonds (distance) C4'-P energy: -69.082 bonds (distance) P-C4' energy: -68.483 flat angles C4'-P-C4' energy: -62.965 flat angles P-C4'-P energy: -45.140 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: -68.400 (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: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -815.551789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.551789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.951789 (E_RNA) where: Base-Base interactions energy: -443.483 where: short stacking energy: -223.878 Base-Backbone interact. energy: -0.767 local terms energy: -295.702622 where: bonds (distance) C4'-P energy: -61.852 bonds (distance) P-C4' energy: -72.134 flat angles C4'-P-C4' energy: -66.940 flat angles P-C4'-P energy: -39.773 tors. eta vs tors. theta energy: -55.004 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -1174.118839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.118839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.918839 (E_RNA) where: Base-Base interactions energy: -670.463 where: short stacking energy: -268.680 Base-Backbone interact. energy: -1.335 local terms energy: -288.121239 where: bonds (distance) C4'-P energy: -60.899 bonds (distance) P-C4' energy: -56.613 flat angles C4'-P-C4' energy: -68.429 flat angles P-C4'-P energy: -38.985 tors. eta vs tors. theta energy: -63.195 Dist. restrs. and SS energy: -214.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -749.395703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.395703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.195703 (E_RNA) where: Base-Base interactions energy: -409.147 where: short stacking energy: -195.237 Base-Backbone interact. energy: -0.656 local terms energy: -260.393026 where: bonds (distance) C4'-P energy: -46.030 bonds (distance) P-C4' energy: -67.748 flat angles C4'-P-C4' energy: -61.080 flat angles P-C4'-P energy: -48.070 tors. eta vs tors. theta energy: -37.465 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -966.018023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.018023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.218023 (E_RNA) where: Base-Base interactions energy: -544.419 where: short stacking energy: -224.973 Base-Backbone interact. energy: 2.413 local terms energy: -260.212488 where: bonds (distance) C4'-P energy: -55.811 bonds (distance) P-C4' energy: -56.181 flat angles C4'-P-C4' energy: -56.548 flat angles P-C4'-P energy: -37.505 tors. eta vs tors. theta energy: -54.169 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -762.152515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.152515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.352515 (E_RNA) where: Base-Base interactions energy: -405.576 where: short stacking energy: -167.332 Base-Backbone interact. energy: -0.504 local terms energy: -219.271988 where: bonds (distance) C4'-P energy: -57.268 bonds (distance) P-C4' energy: -67.782 flat angles C4'-P-C4' energy: -39.891 flat angles P-C4'-P energy: -28.591 tors. eta vs tors. theta energy: -25.739 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -823.204219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.204219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.604219 (E_RNA) where: Base-Base interactions energy: -449.162 where: short stacking energy: -199.151 Base-Backbone interact. energy: -1.212 local terms energy: -225.230268 where: bonds (distance) C4'-P energy: -50.491 bonds (distance) P-C4' energy: -49.361 flat angles C4'-P-C4' energy: -57.221 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -40.608 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -542.965895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.965895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.165895 (E_RNA) where: Base-Base interactions energy: -275.294 where: short stacking energy: -124.748 Base-Backbone interact. energy: -2.616 local terms energy: -200.255426 where: bonds (distance) C4'-P energy: -47.719 bonds (distance) P-C4' energy: -59.571 flat angles C4'-P-C4' energy: -52.003 flat angles P-C4'-P energy: -33.654 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -1042.086051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.086051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.686051 (E_RNA) where: Base-Base interactions energy: -628.269 where: short stacking energy: -282.601 Base-Backbone interact. energy: -1.850 local terms energy: -298.567201 where: bonds (distance) C4'-P energy: -61.514 bonds (distance) P-C4' energy: -67.228 flat angles C4'-P-C4' energy: -66.731 flat angles P-C4'-P energy: -37.864 tors. eta vs tors. theta energy: -65.231 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -904.831230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.831230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.831230 (E_RNA) where: Base-Base interactions energy: -544.223 where: short stacking energy: -253.174 Base-Backbone interact. energy: -0.819 local terms energy: -296.789141 where: bonds (distance) C4'-P energy: -61.886 bonds (distance) P-C4' energy: -71.220 flat angles C4'-P-C4' energy: -67.027 flat angles P-C4'-P energy: -46.054 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -840.099339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.099339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.099339 (E_RNA) where: Base-Base interactions energy: -502.572 where: short stacking energy: -251.202 Base-Backbone interact. energy: -0.140 local terms energy: -292.386985 where: bonds (distance) C4'-P energy: -50.991 bonds (distance) P-C4' energy: -69.198 flat angles C4'-P-C4' energy: -68.604 flat angles P-C4'-P energy: -44.140 tors. eta vs tors. theta energy: -59.454 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -1262.979745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.979745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.579745 (E_RNA) where: Base-Base interactions energy: -738.443 where: short stacking energy: -287.240 Base-Backbone interact. energy: 1.870 local terms energy: -305.006750 where: bonds (distance) C4'-P energy: -61.333 bonds (distance) P-C4' energy: -60.285 flat angles C4'-P-C4' energy: -61.314 flat angles P-C4'-P energy: -45.539 tors. eta vs tors. theta energy: -76.536 Dist. restrs. and SS energy: -221.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -775.333017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.333017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.133017 (E_RNA) where: Base-Base interactions energy: -398.091 where: short stacking energy: -183.492 Base-Backbone interact. energy: -1.027 local terms energy: -288.015042 where: bonds (distance) C4'-P energy: -71.359 bonds (distance) P-C4' energy: -57.568 flat angles C4'-P-C4' energy: -65.423 flat angles P-C4'-P energy: -42.271 tors. eta vs tors. theta energy: -51.394 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -1046.388448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.388448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.588448 (E_RNA) where: Base-Base interactions energy: -584.488 where: short stacking energy: -239.844 Base-Backbone interact. energy: 1.987 local terms energy: -282.087710 where: bonds (distance) C4'-P energy: -49.389 bonds (distance) P-C4' energy: -65.590 flat angles C4'-P-C4' energy: -69.600 flat angles P-C4'-P energy: -39.823 tors. eta vs tors. theta energy: -57.686 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -738.428177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.428177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.028177 (E_RNA) where: Base-Base interactions energy: -398.136 where: short stacking energy: -175.936 Base-Backbone interact. energy: 0.913 local terms energy: -254.804914 where: bonds (distance) C4'-P energy: -56.842 bonds (distance) P-C4' energy: -72.557 flat angles C4'-P-C4' energy: -57.814 flat angles P-C4'-P energy: -41.974 tors. eta vs tors. theta energy: -25.618 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -894.453725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.453725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.453725 (E_RNA) where: Base-Base interactions energy: -485.752 where: short stacking energy: -192.860 Base-Backbone interact. energy: 1.614 local terms energy: -257.315775 where: bonds (distance) C4'-P energy: -53.849 bonds (distance) P-C4' energy: -48.305 flat angles C4'-P-C4' energy: -61.541 flat angles P-C4'-P energy: -47.622 tors. eta vs tors. theta energy: -45.998 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -737.158428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.158428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.358428 (E_RNA) where: Base-Base interactions energy: -372.922 where: short stacking energy: -126.775 Base-Backbone interact. energy: -2.171 local terms energy: -207.265174 where: bonds (distance) C4'-P energy: -51.368 bonds (distance) P-C4' energy: -55.845 flat angles C4'-P-C4' energy: -53.066 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -21.383 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -579.245395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.245395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.445395 (E_RNA) where: Base-Base interactions energy: -304.588 where: short stacking energy: -150.514 Base-Backbone interact. energy: -0.587 local terms energy: -200.270626 where: bonds (distance) C4'-P energy: -51.011 bonds (distance) P-C4' energy: -50.306 flat angles C4'-P-C4' energy: -47.095 flat angles P-C4'-P energy: -34.526 tors. eta vs tors. theta energy: -17.333 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -1024.865164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.865164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.865164 (E_RNA) where: Base-Base interactions energy: -577.025 where: short stacking energy: -284.612 Base-Backbone interact. energy: 0.702 local terms energy: -331.541985 where: bonds (distance) C4'-P energy: -66.187 bonds (distance) P-C4' energy: -73.216 flat angles C4'-P-C4' energy: -73.827 flat angles P-C4'-P energy: -46.596 tors. eta vs tors. theta energy: -71.716 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -936.584183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.584183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.784183 (E_RNA) where: Base-Base interactions energy: -532.171 where: short stacking energy: -246.487 Base-Backbone interact. energy: 2.163 local terms energy: -314.776890 where: bonds (distance) C4'-P energy: -60.464 bonds (distance) P-C4' energy: -70.012 flat angles C4'-P-C4' energy: -80.444 flat angles P-C4'-P energy: -37.285 tors. eta vs tors. theta energy: -66.572 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -1286.261547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.261547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.861547 (E_RNA) where: Base-Base interactions energy: -735.381 where: short stacking energy: -289.594 Base-Backbone interact. energy: -2.509 local terms energy: -317.970862 where: bonds (distance) C4'-P energy: -67.174 bonds (distance) P-C4' energy: -56.654 flat angles C4'-P-C4' energy: -67.474 flat angles P-C4'-P energy: -45.565 tors. eta vs tors. theta energy: -81.104 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -793.562890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.562890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.562890 (E_RNA) where: Base-Base interactions energy: -481.484 where: short stacking energy: -220.117 Base-Backbone interact. energy: -1.938 local terms energy: -274.140602 where: bonds (distance) C4'-P energy: -65.238 bonds (distance) P-C4' energy: -59.241 flat angles C4'-P-C4' energy: -74.337 flat angles P-C4'-P energy: -30.098 tors. eta vs tors. theta energy: -45.226 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -1123.622137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.622137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.022137 (E_RNA) where: Base-Base interactions energy: -647.604 where: short stacking energy: -279.679 Base-Backbone interact. energy: 0.552 local terms energy: -301.969944 where: bonds (distance) C4'-P energy: -52.234 bonds (distance) P-C4' energy: -60.816 flat angles C4'-P-C4' energy: -72.500 flat angles P-C4'-P energy: -44.885 tors. eta vs tors. theta energy: -71.535 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -809.648157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.648157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.848157 (E_RNA) where: Base-Base interactions energy: -471.216 where: short stacking energy: -200.972 Base-Backbone interact. energy: -1.379 local terms energy: -245.253516 where: bonds (distance) C4'-P energy: -56.656 bonds (distance) P-C4' energy: -50.207 flat angles C4'-P-C4' energy: -46.924 flat angles P-C4'-P energy: -41.586 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -971.319720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.319720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.719720 (E_RNA) where: Base-Base interactions energy: -532.246 where: short stacking energy: -241.601 Base-Backbone interact. energy: -1.350 local terms energy: -281.123589 where: bonds (distance) C4'-P energy: -57.640 bonds (distance) P-C4' energy: -59.181 flat angles C4'-P-C4' energy: -58.112 flat angles P-C4'-P energy: -47.480 tors. eta vs tors. theta energy: -58.710 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -745.191998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.191998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.191998 (E_RNA) where: Base-Base interactions energy: -413.959 where: short stacking energy: -181.198 Base-Backbone interact. energy: -1.614 local terms energy: -230.619484 where: bonds (distance) C4'-P energy: -57.251 bonds (distance) P-C4' energy: -47.241 flat angles C4'-P-C4' energy: -63.209 flat angles P-C4'-P energy: -33.457 tors. eta vs tors. theta energy: -29.461 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -866.120373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.120373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.520373 (E_RNA) where: Base-Base interactions energy: -459.680 where: short stacking energy: -183.353 Base-Backbone interact. energy: -2.146 local terms energy: -220.694867 where: bonds (distance) C4'-P energy: -53.648 bonds (distance) P-C4' energy: -42.692 flat angles C4'-P-C4' energy: -50.897 flat angles P-C4'-P energy: -34.471 tors. eta vs tors. theta energy: -38.986 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -580.227504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.227504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.027504 (E_RNA) where: Base-Base interactions energy: -289.209 where: short stacking energy: -139.364 Base-Backbone interact. energy: -1.281 local terms energy: -201.537453 where: bonds (distance) C4'-P energy: -59.207 bonds (distance) P-C4' energy: -48.193 flat angles C4'-P-C4' energy: -47.103 flat angles P-C4'-P energy: -34.201 tors. eta vs tors. theta energy: -12.834 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -1052.317502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.317502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.317502 (E_RNA) where: Base-Base interactions energy: -621.555 where: short stacking energy: -274.935 Base-Backbone interact. energy: 0.992 local terms energy: -314.754227 where: bonds (distance) C4'-P energy: -66.144 bonds (distance) P-C4' energy: -56.094 flat angles C4'-P-C4' energy: -73.814 flat angles P-C4'-P energy: -44.253 tors. eta vs tors. theta energy: -74.449 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -1307.433401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.433401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.033401 (E_RNA) where: Base-Base interactions energy: -744.491 where: short stacking energy: -292.934 Base-Backbone interact. energy: -0.895 local terms energy: -331.647209 where: bonds (distance) C4'-P energy: -66.890 bonds (distance) P-C4' energy: -67.527 flat angles C4'-P-C4' energy: -70.139 flat angles P-C4'-P energy: -51.746 tors. eta vs tors. theta energy: -75.347 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -904.030630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.030630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.230630 (E_RNA) where: Base-Base interactions energy: -544.218 where: short stacking energy: -269.123 Base-Backbone interact. energy: -1.789 local terms energy: -284.223273 where: bonds (distance) C4'-P energy: -56.046 bonds (distance) P-C4' energy: -54.469 flat angles C4'-P-C4' energy: -73.759 flat angles P-C4'-P energy: -42.724 tors. eta vs tors. theta energy: -57.225 Dist. restrs. and SS energy: -73.800 (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: 10 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -1181.165711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.165711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.365711 (E_RNA) where: Base-Base interactions energy: -675.626 where: short stacking energy: -295.118 Base-Backbone interact. energy: -1.337 local terms energy: -322.403149 where: bonds (distance) C4'-P energy: -55.930 bonds (distance) P-C4' energy: -69.820 flat angles C4'-P-C4' energy: -72.562 flat angles P-C4'-P energy: -42.372 tors. eta vs tors. theta energy: -81.718 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -720.360104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.360104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.960104 (E_RNA) where: Base-Base interactions energy: -414.077 where: short stacking energy: -174.449 Base-Backbone interact. energy: -1.469 local terms energy: -254.413474 where: bonds (distance) C4'-P energy: -66.830 bonds (distance) P-C4' energy: -56.186 flat angles C4'-P-C4' energy: -56.015 flat angles P-C4'-P energy: -42.365 tors. eta vs tors. theta energy: -33.018 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -968.615071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.615071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.215071 (E_RNA) where: Base-Base interactions energy: -545.003 where: short stacking energy: -233.897 Base-Backbone interact. energy: -0.891 local terms energy: -264.320959 where: bonds (distance) C4'-P energy: -46.548 bonds (distance) P-C4' energy: -63.318 flat angles C4'-P-C4' energy: -67.837 flat angles P-C4'-P energy: -40.282 tors. eta vs tors. theta energy: -46.336 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -829.549068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.549068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.149068 (E_RNA) where: Base-Base interactions energy: -459.444 where: short stacking energy: -183.108 Base-Backbone interact. energy: 2.085 local terms energy: -258.789676 where: bonds (distance) C4'-P energy: -58.358 bonds (distance) P-C4' energy: -59.897 flat angles C4'-P-C4' energy: -64.235 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -52.060 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -909.021748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.021748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.021748 (E_RNA) where: Base-Base interactions energy: -476.698 where: short stacking energy: -205.289 Base-Backbone interact. energy: 1.374 local terms energy: -262.697898 where: bonds (distance) C4'-P energy: -52.285 bonds (distance) P-C4' energy: -62.864 flat angles C4'-P-C4' energy: -58.056 flat angles P-C4'-P energy: -42.595 tors. eta vs tors. theta energy: -46.897 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -708.083568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.083568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.283568 (E_RNA) where: Base-Base interactions energy: -385.743 where: short stacking energy: -151.049 Base-Backbone interact. energy: -1.867 local terms energy: -210.674072 where: bonds (distance) C4'-P energy: -51.494 bonds (distance) P-C4' energy: -51.564 flat angles C4'-P-C4' energy: -52.193 flat angles P-C4'-P energy: -40.375 tors. eta vs tors. theta energy: -15.048 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -655.074274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.074274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.674274 (E_RNA) where: Base-Base interactions energy: -333.626 where: short stacking energy: -163.716 Base-Backbone interact. energy: 2.084 local terms energy: -219.132265 where: bonds (distance) C4'-P energy: -42.751 bonds (distance) P-C4' energy: -59.350 flat angles C4'-P-C4' energy: -61.674 flat angles P-C4'-P energy: -35.249 tors. eta vs tors. theta energy: -20.107 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -1357.882424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.882424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.082424 (E_RNA) where: Base-Base interactions energy: -781.552 where: short stacking energy: -319.857 Base-Backbone interact. energy: -1.299 local terms energy: -348.231192 where: bonds (distance) C4'-P energy: -63.087 bonds (distance) P-C4' energy: -54.732 flat angles C4'-P-C4' energy: -80.229 flat angles P-C4'-P energy: -65.745 tors. eta vs tors. theta energy: -84.439 Dist. restrs. and SS energy: -226.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -1022.348443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.348443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.348443 (E_RNA) where: Base-Base interactions energy: -573.060 where: short stacking energy: -257.981 Base-Backbone interact. energy: 3.755 local terms energy: -336.043695 where: bonds (distance) C4'-P energy: -66.571 bonds (distance) P-C4' energy: -66.104 flat angles C4'-P-C4' energy: -79.172 flat angles P-C4'-P energy: -49.230 tors. eta vs tors. theta energy: -74.967 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -1225.638781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.638781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.238781 (E_RNA) where: Base-Base interactions energy: -682.728 where: short stacking energy: -309.578 Base-Backbone interact. energy: -0.343 local terms energy: -357.168308 where: bonds (distance) C4'-P energy: -67.199 bonds (distance) P-C4' energy: -64.486 flat angles C4'-P-C4' energy: -83.214 flat angles P-C4'-P energy: -47.191 tors. eta vs tors. theta energy: -95.078 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -881.172557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.172557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.772557 (E_RNA) where: Base-Base interactions energy: -521.335 where: short stacking energy: -212.185 Base-Backbone interact. energy: -0.197 local terms energy: -282.240992 where: bonds (distance) C4'-P energy: -69.124 bonds (distance) P-C4' energy: -72.829 flat angles C4'-P-C4' energy: -56.425 flat angles P-C4'-P energy: -38.553 tors. eta vs tors. theta energy: -45.309 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -988.215253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.215253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.815253 (E_RNA) where: Base-Base interactions energy: -538.098 where: short stacking energy: -236.105 Base-Backbone interact. energy: 0.170 local terms energy: -291.886708 where: bonds (distance) C4'-P energy: -63.418 bonds (distance) P-C4' energy: -54.072 flat angles C4'-P-C4' energy: -71.582 flat angles P-C4'-P energy: -48.696 tors. eta vs tors. theta energy: -54.117 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -665.836200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.836200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.836200 (E_RNA) where: Base-Base interactions energy: -358.119 where: short stacking energy: -159.661 Base-Backbone interact. energy: -1.042 local terms energy: -243.675467 where: bonds (distance) C4'-P energy: -53.246 bonds (distance) P-C4' energy: -55.346 flat angles C4'-P-C4' energy: -71.219 flat angles P-C4'-P energy: -41.811 tors. eta vs tors. theta energy: -22.054 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -967.586645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.586645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.986645 (E_RNA) where: Base-Base interactions energy: -506.193 where: short stacking energy: -210.530 Base-Backbone interact. energy: 0.820 local terms energy: -287.613658 where: bonds (distance) C4'-P energy: -64.264 bonds (distance) P-C4' energy: -63.993 flat angles C4'-P-C4' energy: -67.766 flat angles P-C4'-P energy: -46.835 tors. eta vs tors. theta energy: -44.755 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -766.744209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.744209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.144209 (E_RNA) where: Base-Base interactions energy: -423.221 where: short stacking energy: -186.768 Base-Backbone interact. energy: -1.021 local terms energy: -239.902571 where: bonds (distance) C4'-P energy: -62.470 bonds (distance) P-C4' energy: -51.898 flat angles C4'-P-C4' energy: -56.011 flat angles P-C4'-P energy: -29.194 tors. eta vs tors. theta energy: -40.329 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -714.366987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.366987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.566987 (E_RNA) where: Base-Base interactions energy: -385.651 where: short stacking energy: -172.546 Base-Backbone interact. energy: 0.260 local terms energy: -219.176652 where: bonds (distance) C4'-P energy: -49.481 bonds (distance) P-C4' energy: -48.488 flat angles C4'-P-C4' energy: -53.473 flat angles P-C4'-P energy: -37.072 tors. eta vs tors. theta energy: -30.663 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -636.066443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.066443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.066443 (E_RNA) where: Base-Base interactions energy: -329.074 where: short stacking energy: -133.597 Base-Backbone interact. energy: 1.769 local terms energy: -200.761787 where: bonds (distance) C4'-P energy: -50.091 bonds (distance) P-C4' energy: -53.102 flat angles C4'-P-C4' energy: -49.915 flat angles P-C4'-P energy: -31.951 tors. eta vs tors. theta energy: -15.703 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1369.682534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.682534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.682534 (E_RNA) where: Base-Base interactions energy: -818.363 where: short stacking energy: -314.054 Base-Backbone interact. energy: 0.788 local terms energy: -318.107364 where: bonds (distance) C4'-P energy: -59.676 bonds (distance) P-C4' energy: -65.544 flat angles C4'-P-C4' energy: -72.712 flat angles P-C4'-P energy: -46.614 tors. eta vs tors. theta energy: -73.561 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -1273.808682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.808682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.208682 (E_RNA) where: Base-Base interactions energy: -751.910 where: short stacking energy: -331.318 Base-Backbone interact. energy: -1.229 local terms energy: -328.069563 where: bonds (distance) C4'-P energy: -61.316 bonds (distance) P-C4' energy: -63.669 flat angles C4'-P-C4' energy: -68.183 flat angles P-C4'-P energy: -47.073 tors. eta vs tors. theta energy: -87.827 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -992.171846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.171846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.571846 (E_RNA) where: Base-Base interactions energy: -565.516 where: short stacking energy: -247.547 Base-Backbone interact. energy: 0.915 local terms energy: -315.971489 where: bonds (distance) C4'-P energy: -69.217 bonds (distance) P-C4' energy: -62.017 flat angles C4'-P-C4' energy: -71.342 flat angles P-C4'-P energy: -45.128 tors. eta vs tors. theta energy: -68.267 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -1012.120659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.120659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.720659 (E_RNA) where: Base-Base interactions energy: -555.432 where: short stacking energy: -238.280 Base-Backbone interact. energy: 3.371 local terms energy: -310.660178 where: bonds (distance) C4'-P energy: -70.007 bonds (distance) P-C4' energy: -67.395 flat angles C4'-P-C4' energy: -63.816 flat angles P-C4'-P energy: -46.526 tors. eta vs tors. theta energy: -62.916 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -929.432033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.432033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.032033 (E_RNA) where: Base-Base interactions energy: -546.141 where: short stacking energy: -221.324 Base-Backbone interact. energy: 1.182 local terms energy: -289.072959 where: bonds (distance) C4'-P energy: -54.052 bonds (distance) P-C4' energy: -64.639 flat angles C4'-P-C4' energy: -69.236 flat angles P-C4'-P energy: -50.660 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -1001.501411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.501411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.101411 (E_RNA) where: Base-Base interactions energy: -561.921 where: short stacking energy: -218.687 Base-Backbone interact. energy: -0.303 local terms energy: -253.877415 where: bonds (distance) C4'-P energy: -59.749 bonds (distance) P-C4' energy: -58.440 flat angles C4'-P-C4' energy: -63.462 flat angles P-C4'-P energy: -31.768 tors. eta vs tors. theta energy: -40.459 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -652.553758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.553758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.753758 (E_RNA) where: Base-Base interactions energy: -354.002 where: short stacking energy: -160.103 Base-Backbone interact. energy: -2.640 local terms energy: -231.112180 where: bonds (distance) C4'-P energy: -52.134 bonds (distance) P-C4' energy: -67.638 flat angles C4'-P-C4' energy: -55.010 flat angles P-C4'-P energy: -31.165 tors. eta vs tors. theta energy: -25.165 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -800.107592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.107592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.907592 (E_RNA) where: Base-Base interactions energy: -432.052 where: short stacking energy: -164.810 Base-Backbone interact. energy: -0.473 local terms energy: -243.382737 where: bonds (distance) C4'-P energy: -56.843 bonds (distance) P-C4' energy: -61.945 flat angles C4'-P-C4' energy: -58.182 flat angles P-C4'-P energy: -30.715 tors. eta vs tors. theta energy: -35.698 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -775.556525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.556525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.956525 (E_RNA) where: Base-Base interactions energy: -408.974 where: short stacking energy: -172.388 Base-Backbone interact. energy: -0.805 local terms energy: -245.177621 where: bonds (distance) C4'-P energy: -67.050 bonds (distance) P-C4' energy: -52.593 flat angles C4'-P-C4' energy: -61.679 flat angles P-C4'-P energy: -39.394 tors. eta vs tors. theta energy: -24.462 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -627.631154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.631154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.631154 (E_RNA) where: Base-Base interactions energy: -305.806 where: short stacking energy: -135.056 Base-Backbone interact. energy: -2.392 local terms energy: -211.432733 where: bonds (distance) C4'-P energy: -49.791 bonds (distance) P-C4' energy: -71.339 flat angles C4'-P-C4' energy: -46.805 flat angles P-C4'-P energy: -35.158 tors. eta vs tors. theta energy: -8.339 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -1375.829058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.829058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.229058 (E_RNA) where: Base-Base interactions energy: -814.846 where: short stacking energy: -323.723 Base-Backbone interact. energy: -0.114 local terms energy: -323.268642 where: bonds (distance) C4'-P energy: -59.379 bonds (distance) P-C4' energy: -63.320 flat angles C4'-P-C4' energy: -65.288 flat angles P-C4'-P energy: -50.199 tors. eta vs tors. theta energy: -85.083 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -1294.423482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.423482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.423482 (E_RNA) where: Base-Base interactions energy: -767.120 where: short stacking energy: -342.698 Base-Backbone interact. energy: -0.933 local terms energy: -337.370892 where: bonds (distance) C4'-P energy: -67.669 bonds (distance) P-C4' energy: -56.272 flat angles C4'-P-C4' energy: -70.286 flat angles P-C4'-P energy: -51.103 tors. eta vs tors. theta energy: -92.041 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -1012.262950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.262950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.662950 (E_RNA) where: Base-Base interactions energy: -574.089 where: short stacking energy: -241.312 Base-Backbone interact. energy: -0.330 local terms energy: -281.243877 where: bonds (distance) C4'-P energy: -56.667 bonds (distance) P-C4' energy: -65.848 flat angles C4'-P-C4' energy: -66.904 flat angles P-C4'-P energy: -37.752 tors. eta vs tors. theta energy: -54.073 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -933.112355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.112355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.112355 (E_RNA) where: Base-Base interactions energy: -524.618 where: short stacking energy: -240.406 Base-Backbone interact. energy: -0.053 local terms energy: -291.440842 where: bonds (distance) C4'-P energy: -64.972 bonds (distance) P-C4' energy: -65.896 flat angles C4'-P-C4' energy: -58.476 flat angles P-C4'-P energy: -43.287 tors. eta vs tors. theta energy: -58.810 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -1054.148657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.148657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.748657 (E_RNA) where: Base-Base interactions energy: -569.201 where: short stacking energy: -223.547 Base-Backbone interact. energy: -0.602 local terms energy: -298.945566 where: bonds (distance) C4'-P energy: -68.032 bonds (distance) P-C4' energy: -69.235 flat angles C4'-P-C4' energy: -62.635 flat angles P-C4'-P energy: -41.834 tors. eta vs tors. theta energy: -57.210 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -869.731850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.731850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.931850 (E_RNA) where: Base-Base interactions energy: -504.963 where: short stacking energy: -202.557 Base-Backbone interact. energy: -0.254 local terms energy: -272.714994 where: bonds (distance) C4'-P energy: -58.695 bonds (distance) P-C4' energy: -61.141 flat angles C4'-P-C4' energy: -74.268 flat angles P-C4'-P energy: -40.535 tors. eta vs tors. theta energy: -38.076 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -909.476630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.476630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.076630 (E_RNA) where: Base-Base interactions energy: -524.422 where: short stacking energy: -196.759 Base-Backbone interact. energy: -1.942 local terms energy: -251.712763 where: bonds (distance) C4'-P energy: -69.553 bonds (distance) P-C4' energy: -52.937 flat angles C4'-P-C4' energy: -58.721 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -45.591 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -660.264551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.264551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.264551 (E_RNA) where: Base-Base interactions energy: -373.916 where: short stacking energy: -149.659 Base-Backbone interact. energy: -3.748 local terms energy: -228.600333 where: bonds (distance) C4'-P energy: -62.918 bonds (distance) P-C4' energy: -62.555 flat angles C4'-P-C4' energy: -56.396 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -19.346 Dist. restrs. and SS energy: -54.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -812.440400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.440400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.040400 (E_RNA) where: Base-Base interactions energy: -445.357 where: short stacking energy: -170.428 Base-Backbone interact. energy: 1.772 local terms energy: -219.455802 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -56.361 flat angles C4'-P-C4' energy: -57.122 flat angles P-C4'-P energy: -35.578 tors. eta vs tors. theta energy: -31.139 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -630.120878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.120878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.120878 (E_RNA) where: Base-Base interactions energy: -312.028 where: short stacking energy: -146.695 Base-Backbone interact. energy: -0.081 local terms energy: -210.012188 where: bonds (distance) C4'-P energy: -45.213 bonds (distance) P-C4' energy: -56.269 flat angles C4'-P-C4' energy: -63.558 flat angles P-C4'-P energy: -29.698 tors. eta vs tors. theta energy: -15.275 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -1382.269377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.269377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.469377 (E_RNA) where: Base-Base interactions energy: -811.273 where: short stacking energy: -322.817 Base-Backbone interact. energy: -1.249 local terms energy: -333.947005 where: bonds (distance) C4'-P energy: -64.903 bonds (distance) P-C4' energy: -63.226 flat angles C4'-P-C4' energy: -67.212 flat angles P-C4'-P energy: -52.928 tors. eta vs tors. theta energy: -85.677 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -1278.128002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.128002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.328002 (E_RNA) where: Base-Base interactions energy: -764.709 where: short stacking energy: -336.148 Base-Backbone interact. energy: -0.720 local terms energy: -312.898118 where: bonds (distance) C4'-P energy: -50.298 bonds (distance) P-C4' energy: -64.170 flat angles C4'-P-C4' energy: -70.043 flat angles P-C4'-P energy: -38.757 tors. eta vs tors. theta energy: -89.631 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -1103.789631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.789631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.189631 (E_RNA) where: Base-Base interactions energy: -642.230 where: short stacking energy: -287.857 Base-Backbone interact. energy: -0.633 local terms energy: -304.327126 where: bonds (distance) C4'-P energy: -56.876 bonds (distance) P-C4' energy: -66.812 flat angles C4'-P-C4' energy: -62.578 flat angles P-C4'-P energy: -47.419 tors. eta vs tors. theta energy: -70.641 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -1132.814334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.814334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.214334 (E_RNA) where: Base-Base interactions energy: -635.178 where: short stacking energy: -274.010 Base-Backbone interact. energy: -0.340 local terms energy: -295.695563 where: bonds (distance) C4'-P energy: -65.274 bonds (distance) P-C4' energy: -64.323 flat angles C4'-P-C4' energy: -66.198 flat angles P-C4'-P energy: -37.892 tors. eta vs tors. theta energy: -62.007 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -900.146325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.146325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.346325 (E_RNA) where: Base-Base interactions energy: -507.329 where: short stacking energy: -211.044 Base-Backbone interact. energy: 4.333 local terms energy: -269.350546 where: bonds (distance) C4'-P energy: -56.982 bonds (distance) P-C4' energy: -53.391 flat angles C4'-P-C4' energy: -63.962 flat angles P-C4'-P energy: -38.704 tors. eta vs tors. theta energy: -56.311 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -974.957186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.957186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.557186 (E_RNA) where: Base-Base interactions energy: -574.597 where: short stacking energy: -236.541 Base-Backbone interact. energy: -0.664 local terms energy: -268.296378 where: bonds (distance) C4'-P energy: -58.772 bonds (distance) P-C4' energy: -69.339 flat angles C4'-P-C4' energy: -57.521 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -54.116 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -895.381264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.381264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.381264 (E_RNA) where: Base-Base interactions energy: -514.817 where: short stacking energy: -206.865 Base-Backbone interact. energy: 1.533 local terms energy: -265.097080 where: bonds (distance) C4'-P energy: -53.115 bonds (distance) P-C4' energy: -56.966 flat angles C4'-P-C4' energy: -63.327 flat angles P-C4'-P energy: -44.729 tors. eta vs tors. theta energy: -46.960 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -905.432445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.432445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.432445 (E_RNA) where: Base-Base interactions energy: -499.406 where: short stacking energy: -209.155 Base-Backbone interact. energy: -3.607 local terms energy: -240.419763 where: bonds (distance) C4'-P energy: -58.422 bonds (distance) P-C4' energy: -51.623 flat angles C4'-P-C4' energy: -56.544 flat angles P-C4'-P energy: -35.815 tors. eta vs tors. theta energy: -38.016 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -700.938184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.938184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.738184 (E_RNA) where: Base-Base interactions energy: -381.140 where: short stacking energy: -160.311 Base-Backbone interact. energy: -0.892 local terms energy: -230.705377 where: bonds (distance) C4'-P energy: -53.233 bonds (distance) P-C4' energy: -71.524 flat angles C4'-P-C4' energy: -43.510 flat angles P-C4'-P energy: -32.886 tors. eta vs tors. theta energy: -29.552 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -661.700669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.700669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.700669 (E_RNA) where: Base-Base interactions energy: -330.254 where: short stacking energy: -157.743 Base-Backbone interact. energy: -0.399 local terms energy: -223.047992 where: bonds (distance) C4'-P energy: -63.595 bonds (distance) P-C4' energy: -55.712 flat angles C4'-P-C4' energy: -45.744 flat angles P-C4'-P energy: -34.055 tors. eta vs tors. theta energy: -23.942 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1390.952862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.952862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.552862 (E_RNA) where: Base-Base interactions energy: -804.204 where: short stacking energy: -316.792 Base-Backbone interact. energy: -0.873 local terms energy: -346.476129 where: bonds (distance) C4'-P energy: -69.316 bonds (distance) P-C4' energy: -69.186 flat angles C4'-P-C4' energy: -71.854 flat angles P-C4'-P energy: -48.756 tors. eta vs tors. theta energy: -87.364 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -1323.914190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.914190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.314190 (E_RNA) where: Base-Base interactions energy: -787.656 where: short stacking energy: -331.810 Base-Backbone interact. energy: -0.972 local terms energy: -333.686248 where: bonds (distance) C4'-P energy: -68.562 bonds (distance) P-C4' energy: -58.656 flat angles C4'-P-C4' energy: -71.617 flat angles P-C4'-P energy: -40.558 tors. eta vs tors. theta energy: -94.294 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -1184.816116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.816116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.416116 (E_RNA) where: Base-Base interactions energy: -652.322 where: short stacking energy: -284.310 Base-Backbone interact. energy: -1.096 local terms energy: -336.997881 where: bonds (distance) C4'-P energy: -68.936 bonds (distance) P-C4' energy: -66.534 flat angles C4'-P-C4' energy: -69.274 flat angles P-C4'-P energy: -47.611 tors. eta vs tors. theta energy: -84.643 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -1076.116018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.116018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.516018 (E_RNA) where: Base-Base interactions energy: -615.367 where: short stacking energy: -276.278 Base-Backbone interact. energy: 1.710 local terms energy: -305.859662 where: bonds (distance) C4'-P energy: -56.871 bonds (distance) P-C4' energy: -75.748 flat angles C4'-P-C4' energy: -59.300 flat angles P-C4'-P energy: -46.539 tors. eta vs tors. theta energy: -67.402 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -1014.780544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.780544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.980544 (E_RNA) where: Base-Base interactions energy: -577.675 where: short stacking energy: -240.866 Base-Backbone interact. energy: -1.059 local terms energy: -299.246223 where: bonds (distance) C4'-P energy: -56.855 bonds (distance) P-C4' energy: -69.820 flat angles C4'-P-C4' energy: -75.499 flat angles P-C4'-P energy: -45.717 tors. eta vs tors. theta energy: -51.355 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -913.650999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.650999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.850999 (E_RNA) where: Base-Base interactions energy: -514.764 where: short stacking energy: -196.839 Base-Backbone interact. energy: 1.007 local terms energy: -263.093550 where: bonds (distance) C4'-P energy: -66.057 bonds (distance) P-C4' energy: -53.949 flat angles C4'-P-C4' energy: -63.440 flat angles P-C4'-P energy: -36.219 tors. eta vs tors. theta energy: -43.429 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -965.056336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.056336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.456336 (E_RNA) where: Base-Base interactions energy: -532.479 where: short stacking energy: -198.492 Base-Backbone interact. energy: -1.052 local terms energy: -229.925270 where: bonds (distance) C4'-P energy: -45.604 bonds (distance) P-C4' energy: -51.224 flat angles C4'-P-C4' energy: -56.096 flat angles P-C4'-P energy: -28.781 tors. eta vs tors. theta energy: -48.221 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -855.911486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.911486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.511486 (E_RNA) where: Base-Base interactions energy: -503.835 where: short stacking energy: -187.748 Base-Backbone interact. energy: 0.754 local terms energy: -248.430385 where: bonds (distance) C4'-P energy: -44.596 bonds (distance) P-C4' energy: -66.690 flat angles C4'-P-C4' energy: -59.589 flat angles P-C4'-P energy: -43.248 tors. eta vs tors. theta energy: -34.307 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -705.485655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.485655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.485655 (E_RNA) where: Base-Base interactions energy: -358.663 where: short stacking energy: -158.419 Base-Backbone interact. energy: -0.271 local terms energy: -229.551221 where: bonds (distance) C4'-P energy: -48.841 bonds (distance) P-C4' energy: -59.215 flat angles C4'-P-C4' energy: -61.096 flat angles P-C4'-P energy: -37.272 tors. eta vs tors. theta energy: -23.128 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -647.626211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.626211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.026211 (E_RNA) where: Base-Base interactions energy: -322.426 where: short stacking energy: -125.749 Base-Backbone interact. energy: -1.965 local terms energy: -193.634921 where: bonds (distance) C4'-P energy: -42.908 bonds (distance) P-C4' energy: -63.154 flat angles C4'-P-C4' energy: -50.773 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -11.767 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -1399.205999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.205999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.005999 (E_RNA) where: Base-Base interactions energy: -816.372 where: short stacking energy: -318.340 Base-Backbone interact. energy: 0.263 local terms energy: -341.896998 where: bonds (distance) C4'-P energy: -76.799 bonds (distance) P-C4' energy: -61.561 flat angles C4'-P-C4' energy: -71.168 flat angles P-C4'-P energy: -47.649 tors. eta vs tors. theta energy: -84.719 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -1311.266403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.266403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.666403 (E_RNA) where: Base-Base interactions energy: -767.739 where: short stacking energy: -343.422 Base-Backbone interact. energy: -2.408 local terms energy: -339.519361 where: bonds (distance) C4'-P energy: -64.717 bonds (distance) P-C4' energy: -61.009 flat angles C4'-P-C4' energy: -72.021 flat angles P-C4'-P energy: -47.376 tors. eta vs tors. theta energy: -94.396 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -1201.534097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.534097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.734097 (E_RNA) where: Base-Base interactions energy: -694.841 where: short stacking energy: -280.423 Base-Backbone interact. energy: -2.155 local terms energy: -313.737302 where: bonds (distance) C4'-P energy: -55.964 bonds (distance) P-C4' energy: -66.248 flat angles C4'-P-C4' energy: -67.978 flat angles P-C4'-P energy: -45.563 tors. eta vs tors. theta energy: -77.985 Dist. restrs. and SS energy: -190.800 (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: 21 Temperature: 1.050000 Total energy: -1071.666454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.666454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.266454 (E_RNA) where: Base-Base interactions energy: -651.498 where: short stacking energy: -253.445 Base-Backbone interact. energy: 1.120 local terms energy: -262.888448 where: bonds (distance) C4'-P energy: -45.397 bonds (distance) P-C4' energy: -52.426 flat angles C4'-P-C4' energy: -59.451 flat angles P-C4'-P energy: -45.965 tors. eta vs tors. theta energy: -59.650 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -1077.316885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.316885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.516885 (E_RNA) where: Base-Base interactions energy: -629.201 where: short stacking energy: -265.254 Base-Backbone interact. energy: 0.745 local terms energy: -303.060986 where: bonds (distance) C4'-P energy: -66.291 bonds (distance) P-C4' energy: -63.179 flat angles C4'-P-C4' energy: -68.643 flat angles P-C4'-P energy: -37.316 tors. eta vs tors. theta energy: -67.632 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -1050.267627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.267627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.867627 (E_RNA) where: Base-Base interactions energy: -577.691 where: short stacking energy: -236.017 Base-Backbone interact. energy: 0.385 local terms energy: -269.561567 where: bonds (distance) C4'-P energy: -64.529 bonds (distance) P-C4' energy: -58.196 flat angles C4'-P-C4' energy: -57.079 flat angles P-C4'-P energy: -38.518 tors. eta vs tors. theta energy: -51.240 Dist. restrs. and SS energy: -203.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -858.149165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.149165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.149165 (E_RNA) where: Base-Base interactions energy: -465.774 where: short stacking energy: -181.707 Base-Backbone interact. energy: -0.977 local terms energy: -256.397743 where: bonds (distance) C4'-P energy: -62.552 bonds (distance) P-C4' energy: -61.532 flat angles C4'-P-C4' energy: -52.140 flat angles P-C4'-P energy: -30.526 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -861.960461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.960461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.560461 (E_RNA) where: Base-Base interactions energy: -464.299 where: short stacking energy: -168.158 Base-Backbone interact. energy: 1.491 local terms energy: -249.752333 where: bonds (distance) C4'-P energy: -61.326 bonds (distance) P-C4' energy: -65.578 flat angles C4'-P-C4' energy: -55.853 flat angles P-C4'-P energy: -35.531 tors. eta vs tors. theta energy: -31.464 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -694.065345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.065345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.665345 (E_RNA) where: Base-Base interactions energy: -361.288 where: short stacking energy: -152.291 Base-Backbone interact. energy: -3.198 local terms energy: -225.178454 where: bonds (distance) C4'-P energy: -61.127 bonds (distance) P-C4' energy: -52.512 flat angles C4'-P-C4' energy: -59.907 flat angles P-C4'-P energy: -35.996 tors. eta vs tors. theta energy: -15.636 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -788.824178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.824178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.424178 (E_RNA) where: Base-Base interactions energy: -424.300 where: short stacking energy: -163.473 Base-Backbone interact. energy: -1.463 local terms energy: -195.660658 where: bonds (distance) C4'-P energy: -48.094 bonds (distance) P-C4' energy: -50.355 flat angles C4'-P-C4' energy: -56.129 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -26.554 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -1377.719214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.719214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.719214 (E_RNA) where: Base-Base interactions energy: -810.704 where: short stacking energy: -315.484 Base-Backbone interact. energy: -0.281 local terms energy: -332.733793 where: bonds (distance) C4'-P energy: -63.216 bonds (distance) P-C4' energy: -72.860 flat angles C4'-P-C4' energy: -66.095 flat angles P-C4'-P energy: -48.861 tors. eta vs tors. theta energy: -81.701 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -1324.156556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.156556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.356556 (E_RNA) where: Base-Base interactions energy: -775.923 where: short stacking energy: -335.479 Base-Backbone interact. energy: -2.285 local terms energy: -346.148747 where: bonds (distance) C4'-P energy: -61.986 bonds (distance) P-C4' energy: -66.707 flat angles C4'-P-C4' energy: -75.261 flat angles P-C4'-P energy: -44.279 tors. eta vs tors. theta energy: -97.915 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -1194.958882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.958882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.758882 (E_RNA) where: Base-Base interactions energy: -677.595 where: short stacking energy: -298.963 Base-Backbone interact. energy: -1.270 local terms energy: -319.894073 where: bonds (distance) C4'-P energy: -52.893 bonds (distance) P-C4' energy: -71.260 flat angles C4'-P-C4' energy: -70.862 flat angles P-C4'-P energy: -48.865 tors. eta vs tors. theta energy: -76.014 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -1095.865439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.865439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.465439 (E_RNA) where: Base-Base interactions energy: -639.957 where: short stacking energy: -270.458 Base-Backbone interact. energy: 4.452 local terms energy: -301.960392 where: bonds (distance) C4'-P energy: -62.311 bonds (distance) P-C4' energy: -75.489 flat angles C4'-P-C4' energy: -56.720 flat angles P-C4'-P energy: -51.742 tors. eta vs tors. theta energy: -55.698 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -1105.814858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.814858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.014858 (E_RNA) where: Base-Base interactions energy: -656.365 where: short stacking energy: -273.999 Base-Backbone interact. energy: -0.991 local terms energy: -302.658873 where: bonds (distance) C4'-P energy: -62.561 bonds (distance) P-C4' energy: -65.589 flat angles C4'-P-C4' energy: -67.418 flat angles P-C4'-P energy: -42.687 tors. eta vs tors. theta energy: -64.404 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -1069.716532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.716532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.316532 (E_RNA) where: Base-Base interactions energy: -593.605 where: short stacking energy: -234.173 Base-Backbone interact. energy: 2.314 local terms energy: -266.026131 where: bonds (distance) C4'-P energy: -53.410 bonds (distance) P-C4' energy: -58.391 flat angles C4'-P-C4' energy: -63.582 flat angles P-C4'-P energy: -38.111 tors. eta vs tors. theta energy: -52.532 Dist. restrs. and SS energy: -212.400 (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: 22 Temperature: 1.200000 Total energy: -892.732302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.732302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.132302 (E_RNA) where: Base-Base interactions energy: -488.985 where: short stacking energy: -191.557 Base-Backbone interact. energy: 4.817 local terms energy: -242.963402 where: bonds (distance) C4'-P energy: -60.076 bonds (distance) P-C4' energy: -61.597 flat angles C4'-P-C4' energy: -56.735 flat angles P-C4'-P energy: -34.630 tors. eta vs tors. theta energy: -29.926 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -779.103412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.103412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.503412 (E_RNA) where: Base-Base interactions energy: -410.335 where: short stacking energy: -177.099 Base-Backbone interact. energy: -1.983 local terms energy: -237.185352 where: bonds (distance) C4'-P energy: -48.926 bonds (distance) P-C4' energy: -66.151 flat angles C4'-P-C4' energy: -56.372 flat angles P-C4'-P energy: -37.678 tors. eta vs tors. theta energy: -28.060 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -867.906287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.906287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.706287 (E_RNA) where: Base-Base interactions energy: -464.674 where: short stacking energy: -177.492 Base-Backbone interact. energy: 1.213 local terms energy: -244.244711 where: bonds (distance) C4'-P energy: -64.297 bonds (distance) P-C4' energy: -54.232 flat angles C4'-P-C4' energy: -60.981 flat angles P-C4'-P energy: -31.773 tors. eta vs tors. theta energy: -32.962 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -755.399023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.399023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.199023 (E_RNA) where: Base-Base interactions energy: -413.253 where: short stacking energy: -174.782 Base-Backbone interact. energy: 1.761 local terms energy: -201.706998 where: bonds (distance) C4'-P energy: -39.277 bonds (distance) P-C4' energy: -64.656 flat angles C4'-P-C4' energy: -43.177 flat angles P-C4'-P energy: -33.827 tors. eta vs tors. theta energy: -20.770 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -1408.961231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.961231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.561231 (E_RNA) where: Base-Base interactions energy: -825.599 where: short stacking energy: -335.419 Base-Backbone interact. energy: -0.403 local terms energy: -343.558747 where: bonds (distance) C4'-P energy: -62.743 bonds (distance) P-C4' energy: -69.019 flat angles C4'-P-C4' energy: -75.422 flat angles P-C4'-P energy: -47.349 tors. eta vs tors. theta energy: -89.026 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -1328.853690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.853690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.853690 (E_RNA) where: Base-Base interactions energy: -780.443 where: short stacking energy: -344.245 Base-Backbone interact. energy: -0.537 local terms energy: -349.873094 where: bonds (distance) C4'-P energy: -54.928 bonds (distance) P-C4' energy: -60.222 flat angles C4'-P-C4' energy: -82.000 flat angles P-C4'-P energy: -54.390 tors. eta vs tors. theta energy: -98.333 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -1194.472940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.472940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.872940 (E_RNA) where: Base-Base interactions energy: -679.574 where: short stacking energy: -304.011 Base-Backbone interact. energy: 0.084 local terms energy: -322.382916 where: bonds (distance) C4'-P energy: -66.397 bonds (distance) P-C4' energy: -63.020 flat angles C4'-P-C4' energy: -76.269 flat angles P-C4'-P energy: -43.584 tors. eta vs tors. theta energy: -73.113 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -1064.684841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.684841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.084841 (E_RNA) where: Base-Base interactions energy: -612.869 where: short stacking energy: -270.657 Base-Backbone interact. energy: 0.162 local terms energy: -295.377011 where: bonds (distance) C4'-P energy: -66.295 bonds (distance) P-C4' energy: -61.059 flat angles C4'-P-C4' energy: -55.583 flat angles P-C4'-P energy: -49.262 tors. eta vs tors. theta energy: -63.178 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -1083.561577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.561577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.761577 (E_RNA) where: Base-Base interactions energy: -658.884 where: short stacking energy: -270.602 Base-Backbone interact. energy: 0.866 local terms energy: -270.743012 where: bonds (distance) C4'-P energy: -62.857 bonds (distance) P-C4' energy: -58.649 flat angles C4'-P-C4' energy: -57.925 flat angles P-C4'-P energy: -37.895 tors. eta vs tors. theta energy: -53.418 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -1209.251664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.251664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.851664 (E_RNA) where: Base-Base interactions energy: -685.222 where: short stacking energy: -281.314 Base-Backbone interact. energy: 0.145 local terms energy: -293.774316 where: bonds (distance) C4'-P energy: -56.189 bonds (distance) P-C4' energy: -61.410 flat angles C4'-P-C4' energy: -56.768 flat angles P-C4'-P energy: -40.630 tors. eta vs tors. theta energy: -78.777 Dist. restrs. and SS energy: -230.400 (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: 23 Temperature: 1.200000 Total energy: -936.521433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.521433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.321433 (E_RNA) where: Base-Base interactions energy: -507.443 where: short stacking energy: -204.803 Base-Backbone interact. energy: -2.408 local terms energy: -239.470542 where: bonds (distance) C4'-P energy: -61.249 bonds (distance) P-C4' energy: -51.453 flat angles C4'-P-C4' energy: -59.696 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -929.672029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.672029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.272029 (E_RNA) where: Base-Base interactions energy: -499.308 where: short stacking energy: -198.268 Base-Backbone interact. energy: -1.121 local terms energy: -252.842378 where: bonds (distance) C4'-P energy: -55.886 bonds (distance) P-C4' energy: -64.812 flat angles C4'-P-C4' energy: -52.131 flat angles P-C4'-P energy: -38.817 tors. eta vs tors. theta energy: -41.197 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -901.109969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.109969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.909969 (E_RNA) where: Base-Base interactions energy: -490.301 where: short stacking energy: -180.120 Base-Backbone interact. energy: 0.371 local terms energy: -250.979376 where: bonds (distance) C4'-P energy: -57.797 bonds (distance) P-C4' energy: -60.720 flat angles C4'-P-C4' energy: -64.750 flat angles P-C4'-P energy: -30.267 tors. eta vs tors. theta energy: -37.445 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -860.849769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.849769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.449769 (E_RNA) where: Base-Base interactions energy: -463.393 where: short stacking energy: -193.975 Base-Backbone interact. energy: -3.000 local terms energy: -236.057213 where: bonds (distance) C4'-P energy: -58.206 bonds (distance) P-C4' energy: -55.003 flat angles C4'-P-C4' energy: -42.500 flat angles P-C4'-P energy: -41.273 tors. eta vs tors. theta energy: -39.076 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -1417.351928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.351928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.951928 (E_RNA) where: Base-Base interactions energy: -834.100 where: short stacking energy: -331.894 Base-Backbone interact. energy: 1.329 local terms energy: -345.180918 where: bonds (distance) C4'-P energy: -64.797 bonds (distance) P-C4' energy: -77.335 flat angles C4'-P-C4' energy: -76.048 flat angles P-C4'-P energy: -40.729 tors. eta vs tors. theta energy: -86.272 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -1321.858050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.858050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.658050 (E_RNA) where: Base-Base interactions energy: -762.889 where: short stacking energy: -328.495 Base-Backbone interact. energy: -1.714 local terms energy: -361.055025 where: bonds (distance) C4'-P energy: -71.275 bonds (distance) P-C4' energy: -73.963 flat angles C4'-P-C4' energy: -73.336 flat angles P-C4'-P energy: -51.641 tors. eta vs tors. theta energy: -90.840 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -1204.286412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.286412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.886412 (E_RNA) where: Base-Base interactions energy: -692.048 where: short stacking energy: -297.084 Base-Backbone interact. energy: -1.755 local terms energy: -325.083577 where: bonds (distance) C4'-P energy: -55.830 bonds (distance) P-C4' energy: -69.248 flat angles C4'-P-C4' energy: -77.710 flat angles P-C4'-P energy: -44.732 tors. eta vs tors. theta energy: -77.564 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -1090.153238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.153238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.353238 (E_RNA) where: Base-Base interactions energy: -640.097 where: short stacking energy: -268.324 Base-Backbone interact. energy: 0.254 local terms energy: -295.510501 where: bonds (distance) C4'-P energy: -56.632 bonds (distance) P-C4' energy: -70.109 flat angles C4'-P-C4' energy: -68.800 flat angles P-C4'-P energy: -33.151 tors. eta vs tors. theta energy: -66.818 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -1179.779693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.779693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.179693 (E_RNA) where: Base-Base interactions energy: -673.244 where: short stacking energy: -266.105 Base-Backbone interact. energy: -1.093 local terms energy: -276.842720 where: bonds (distance) C4'-P energy: -57.023 bonds (distance) P-C4' energy: -67.023 flat angles C4'-P-C4' energy: -56.506 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -69.802 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -1066.368913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.368913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.368913 (E_RNA) where: Base-Base interactions energy: -631.740 where: short stacking energy: -245.391 Base-Backbone interact. energy: -2.804 local terms energy: -269.824681 where: bonds (distance) C4'-P energy: -52.202 bonds (distance) P-C4' energy: -55.239 flat angles C4'-P-C4' energy: -62.848 flat angles P-C4'-P energy: -38.282 tors. eta vs tors. theta energy: -61.254 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -981.877658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.877658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.477658 (E_RNA) where: Base-Base interactions energy: -560.278 where: short stacking energy: -219.894 Base-Backbone interact. energy: -0.473 local terms energy: -217.727241 where: bonds (distance) C4'-P energy: -43.505 bonds (distance) P-C4' energy: -56.309 flat angles C4'-P-C4' energy: -44.930 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: -203.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -952.104513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.104513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.904513 (E_RNA) where: Base-Base interactions energy: -487.508 where: short stacking energy: -200.368 Base-Backbone interact. energy: -0.707 local terms energy: -276.689642 where: bonds (distance) C4'-P energy: -51.710 bonds (distance) P-C4' energy: -67.411 flat angles C4'-P-C4' energy: -69.969 flat angles P-C4'-P energy: -42.845 tors. eta vs tors. theta energy: -44.755 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -896.897836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.897836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.097836 (E_RNA) where: Base-Base interactions energy: -483.119 where: short stacking energy: -183.211 Base-Backbone interact. energy: -1.029 local terms energy: -230.950097 where: bonds (distance) C4'-P energy: -39.717 bonds (distance) P-C4' energy: -54.149 flat angles C4'-P-C4' energy: -60.836 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -52.031 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -898.632792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.632792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.832792 (E_RNA) where: Base-Base interactions energy: -499.068 where: short stacking energy: -192.638 Base-Backbone interact. energy: -1.376 local terms energy: -243.389593 where: bonds (distance) C4'-P energy: -60.770 bonds (distance) P-C4' energy: -52.132 flat angles C4'-P-C4' energy: -54.975 flat angles P-C4'-P energy: -31.794 tors. eta vs tors. theta energy: -43.719 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -1406.259408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.259408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.259408 (E_RNA) where: Base-Base interactions energy: -826.904 where: short stacking energy: -324.472 Base-Backbone interact. energy: -2.144 local terms energy: -343.211767 where: bonds (distance) C4'-P energy: -70.320 bonds (distance) P-C4' energy: -68.275 flat angles C4'-P-C4' energy: -71.549 flat angles P-C4'-P energy: -49.122 tors. eta vs tors. theta energy: -83.946 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -1314.621850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.621850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.621850 (E_RNA) where: Base-Base interactions energy: -774.400 where: short stacking energy: -347.117 Base-Backbone interact. energy: -0.663 local terms energy: -341.558451 where: bonds (distance) C4'-P energy: -55.248 bonds (distance) P-C4' energy: -66.734 flat angles C4'-P-C4' energy: -76.938 flat angles P-C4'-P energy: -49.367 tors. eta vs tors. theta energy: -93.270 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -1213.246646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.246646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.046646 (E_RNA) where: Base-Base interactions energy: -678.810 where: short stacking energy: -294.027 Base-Backbone interact. energy: -1.930 local terms energy: -336.306159 where: bonds (distance) C4'-P energy: -70.885 bonds (distance) P-C4' energy: -64.539 flat angles C4'-P-C4' energy: -69.825 flat angles P-C4'-P energy: -46.765 tors. eta vs tors. theta energy: -84.291 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -1284.428395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.428395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.828395 (E_RNA) where: Base-Base interactions energy: -747.938 where: short stacking energy: -300.071 Base-Backbone interact. energy: -2.358 local terms energy: -287.531892 where: bonds (distance) C4'-P energy: -52.538 bonds (distance) P-C4' energy: -65.487 flat angles C4'-P-C4' energy: -62.558 flat angles P-C4'-P energy: -35.414 tors. eta vs tors. theta energy: -71.534 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -1072.510778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.510778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.910778 (E_RNA) where: Base-Base interactions energy: -625.765 where: short stacking energy: -266.431 Base-Backbone interact. energy: 1.784 local terms energy: -291.930097 where: bonds (distance) C4'-P energy: -61.615 bonds (distance) P-C4' energy: -56.661 flat angles C4'-P-C4' energy: -68.330 flat angles P-C4'-P energy: -43.707 tors. eta vs tors. theta energy: -61.618 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -1106.998753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.998753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.398753 (E_RNA) where: Base-Base interactions energy: -653.017 where: short stacking energy: -250.398 Base-Backbone interact. energy: -4.152 local terms energy: -284.229605 where: bonds (distance) C4'-P energy: -48.390 bonds (distance) P-C4' energy: -62.191 flat angles C4'-P-C4' energy: -65.728 flat angles P-C4'-P energy: -48.027 tors. eta vs tors. theta energy: -59.893 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -1029.870253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.870253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.670253 (E_RNA) where: Base-Base interactions energy: -560.711 where: short stacking energy: -228.760 Base-Backbone interact. energy: -0.553 local terms energy: -263.406610 where: bonds (distance) C4'-P energy: -59.000 bonds (distance) P-C4' energy: -68.113 flat angles C4'-P-C4' energy: -63.367 flat angles P-C4'-P energy: -29.724 tors. eta vs tors. theta energy: -43.203 Dist. restrs. and SS energy: -205.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -942.031249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.031249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.431249 (E_RNA) where: Base-Base interactions energy: -518.572 where: short stacking energy: -205.130 Base-Backbone interact. energy: 3.479 local terms energy: -243.337590 where: bonds (distance) C4'-P energy: -63.565 bonds (distance) P-C4' energy: -52.240 flat angles C4'-P-C4' energy: -62.489 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -48.492 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -941.226775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.226775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.826775 (E_RNA) where: Base-Base interactions energy: -506.083 where: short stacking energy: -196.585 Base-Backbone interact. energy: -0.123 local terms energy: -249.621054 where: bonds (distance) C4'-P energy: -50.458 bonds (distance) P-C4' energy: -65.376 flat angles C4'-P-C4' energy: -55.251 flat angles P-C4'-P energy: -39.453 tors. eta vs tors. theta energy: -39.083 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -887.040302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.040302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.640302 (E_RNA) where: Base-Base interactions energy: -498.378 where: short stacking energy: -190.741 Base-Backbone interact. energy: -1.575 local terms energy: -228.687186 where: bonds (distance) C4'-P energy: -54.484 bonds (distance) P-C4' energy: -69.732 flat angles C4'-P-C4' energy: -49.791 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -35.980 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1401.945859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.945859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.945859 (E_RNA) where: Base-Base interactions energy: -836.655 where: short stacking energy: -330.874 Base-Backbone interact. energy: -1.277 local terms energy: -330.013644 where: bonds (distance) C4'-P energy: -70.943 bonds (distance) P-C4' energy: -71.313 flat angles C4'-P-C4' energy: -69.418 flat angles P-C4'-P energy: -39.794 tors. eta vs tors. theta energy: -78.547 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -1311.464246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.464246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.864246 (E_RNA) where: Base-Base interactions energy: -768.783 where: short stacking energy: -335.158 Base-Backbone interact. energy: -0.061 local terms energy: -341.021083 where: bonds (distance) C4'-P energy: -61.361 bonds (distance) P-C4' energy: -70.009 flat angles C4'-P-C4' energy: -73.948 flat angles P-C4'-P energy: -53.306 tors. eta vs tors. theta energy: -82.397 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -1349.882568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.882568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.082568 (E_RNA) where: Base-Base interactions energy: -770.657 where: short stacking energy: -318.265 Base-Backbone interact. energy: -3.158 local terms energy: -331.268177 where: bonds (distance) C4'-P energy: -64.752 bonds (distance) P-C4' energy: -65.239 flat angles C4'-P-C4' energy: -74.174 flat angles P-C4'-P energy: -41.751 tors. eta vs tors. theta energy: -85.351 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -1174.080160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.080160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.680160 (E_RNA) where: Base-Base interactions energy: -672.055 where: short stacking energy: -282.478 Base-Backbone interact. energy: -1.467 local terms energy: -306.158540 where: bonds (distance) C4'-P energy: -57.844 bonds (distance) P-C4' energy: -57.039 flat angles C4'-P-C4' energy: -73.218 flat angles P-C4'-P energy: -42.012 tors. eta vs tors. theta energy: -76.046 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -1064.411933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.411933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.411933 (E_RNA) where: Base-Base interactions energy: -607.217 where: short stacking energy: -263.049 Base-Backbone interact. energy: -0.060 local terms energy: -304.135026 where: bonds (distance) C4'-P energy: -56.306 bonds (distance) P-C4' energy: -71.488 flat angles C4'-P-C4' energy: -65.572 flat angles P-C4'-P energy: -45.994 tors. eta vs tors. theta energy: -64.775 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -1067.961352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.961352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.761352 (E_RNA) where: Base-Base interactions energy: -606.539 where: short stacking energy: -235.753 Base-Backbone interact. energy: 0.519 local terms energy: -292.741459 where: bonds (distance) C4'-P energy: -54.633 bonds (distance) P-C4' energy: -66.797 flat angles C4'-P-C4' energy: -63.261 flat angles P-C4'-P energy: -43.807 tors. eta vs tors. theta energy: -64.244 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -1101.762607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.762607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.962607 (E_RNA) where: Base-Base interactions energy: -614.332 where: short stacking energy: -258.564 Base-Backbone interact. energy: -0.824 local terms energy: -268.805928 where: bonds (distance) C4'-P energy: -65.792 bonds (distance) P-C4' energy: -56.168 flat angles C4'-P-C4' energy: -61.766 flat angles P-C4'-P energy: -32.830 tors. eta vs tors. theta energy: -52.251 Dist. restrs. and SS energy: -217.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -1033.559900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.559900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.959900 (E_RNA) where: Base-Base interactions energy: -583.107 where: short stacking energy: -222.030 Base-Backbone interact. energy: 0.030 local terms energy: -257.883339 where: bonds (distance) C4'-P energy: -44.971 bonds (distance) P-C4' energy: -60.330 flat angles C4'-P-C4' energy: -57.573 flat angles P-C4'-P energy: -40.448 tors. eta vs tors. theta energy: -54.560 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -949.242978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.242978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.442978 (E_RNA) where: Base-Base interactions energy: -549.054 where: short stacking energy: -211.402 Base-Backbone interact. energy: 5.819 local terms energy: -242.208319 where: bonds (distance) C4'-P energy: -59.059 bonds (distance) P-C4' energy: -39.474 flat angles C4'-P-C4' energy: -59.473 flat angles P-C4'-P energy: -43.619 tors. eta vs tors. theta energy: -40.584 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -931.552400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.552400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.952400 (E_RNA) where: Base-Base interactions energy: -506.268 where: short stacking energy: -208.782 Base-Backbone interact. energy: 1.605 local terms energy: -243.289466 where: bonds (distance) C4'-P energy: -60.027 bonds (distance) P-C4' energy: -39.527 flat angles C4'-P-C4' energy: -60.864 flat angles P-C4'-P energy: -44.936 tors. eta vs tors. theta energy: -37.935 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -1376.284760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.284760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.484760 (E_RNA) where: Base-Base interactions energy: -816.297 where: short stacking energy: -346.599 Base-Backbone interact. energy: -2.668 local terms energy: -330.519815 where: bonds (distance) C4'-P energy: -57.382 bonds (distance) P-C4' energy: -58.175 flat angles C4'-P-C4' energy: -71.483 flat angles P-C4'-P energy: -52.812 tors. eta vs tors. theta energy: -90.668 Dist. restrs. and SS energy: -226.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -1370.533554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.533554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.733554 (E_RNA) where: Base-Base interactions energy: -797.598 where: short stacking energy: -308.221 Base-Backbone interact. energy: -4.521 local terms energy: -323.614277 where: bonds (distance) C4'-P energy: -58.417 bonds (distance) P-C4' energy: -69.307 flat angles C4'-P-C4' energy: -70.417 flat angles P-C4'-P energy: -43.505 tors. eta vs tors. theta energy: -81.969 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -1293.328290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.328290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.328290 (E_RNA) where: Base-Base interactions energy: -759.495 where: short stacking energy: -323.378 Base-Backbone interact. energy: 1.726 local terms energy: -337.559039 where: bonds (distance) C4'-P energy: -67.067 bonds (distance) P-C4' energy: -56.411 flat angles C4'-P-C4' energy: -73.461 flat angles P-C4'-P energy: -50.063 tors. eta vs tors. theta energy: -90.557 Dist. restrs. and SS energy: -198.000 (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: 27 Temperature: 1.050000 Total energy: -1163.601478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.601478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.601478 (E_RNA) where: Base-Base interactions energy: -635.049 where: short stacking energy: -266.460 Base-Backbone interact. energy: -1.939 local terms energy: -328.612714 where: bonds (distance) C4'-P energy: -68.876 bonds (distance) P-C4' energy: -62.989 flat angles C4'-P-C4' energy: -69.414 flat angles P-C4'-P energy: -53.340 tors. eta vs tors. theta energy: -73.994 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -1106.083960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.083960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.683960 (E_RNA) where: Base-Base interactions energy: -669.524 where: short stacking energy: -268.891 Base-Backbone interact. energy: 1.156 local terms energy: -279.316058 where: bonds (distance) C4'-P energy: -47.333 bonds (distance) P-C4' energy: -59.046 flat angles C4'-P-C4' energy: -69.822 flat angles P-C4'-P energy: -37.250 tors. eta vs tors. theta energy: -65.865 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -1139.890397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.890397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.290397 (E_RNA) where: Base-Base interactions energy: -607.984 where: short stacking energy: -244.452 Base-Backbone interact. energy: -0.274 local terms energy: -303.032197 where: bonds (distance) C4'-P energy: -66.385 bonds (distance) P-C4' energy: -66.496 flat angles C4'-P-C4' energy: -64.860 flat angles P-C4'-P energy: -44.988 tors. eta vs tors. theta energy: -60.303 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -1039.460788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.460788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.460788 (E_RNA) where: Base-Base interactions energy: -612.584 where: short stacking energy: -238.574 Base-Backbone interact. energy: -0.550 local terms energy: -255.326907 where: bonds (distance) C4'-P energy: -52.810 bonds (distance) P-C4' energy: -57.689 flat angles C4'-P-C4' energy: -57.486 flat angles P-C4'-P energy: -30.591 tors. eta vs tors. theta energy: -56.751 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -1047.393911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.393911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.593911 (E_RNA) where: Base-Base interactions energy: -593.722 where: short stacking energy: -240.876 Base-Backbone interact. energy: 0.719 local terms energy: -254.591441 where: bonds (distance) C4'-P energy: -45.447 bonds (distance) P-C4' energy: -62.351 flat angles C4'-P-C4' energy: -52.677 flat angles P-C4'-P energy: -29.459 tors. eta vs tors. theta energy: -64.657 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -935.848030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.848030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.448030 (E_RNA) where: Base-Base interactions energy: -527.959 where: short stacking energy: -219.721 Base-Backbone interact. energy: 1.494 local terms energy: -241.983060 where: bonds (distance) C4'-P energy: -61.226 bonds (distance) P-C4' energy: -53.990 flat angles C4'-P-C4' energy: -55.872 flat angles P-C4'-P energy: -30.138 tors. eta vs tors. theta energy: -40.756 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -976.844173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.844173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.844173 (E_RNA) where: Base-Base interactions energy: -530.750 where: short stacking energy: -202.941 Base-Backbone interact. energy: -2.011 local terms energy: -255.082719 where: bonds (distance) C4'-P energy: -55.176 bonds (distance) P-C4' energy: -63.734 flat angles C4'-P-C4' energy: -52.584 flat angles P-C4'-P energy: -30.348 tors. eta vs tors. theta energy: -53.241 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -1392.045646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.045646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.045646 (E_RNA) where: Base-Base interactions energy: -824.948 where: short stacking energy: -335.756 Base-Backbone interact. energy: -1.814 local terms energy: -331.284234 where: bonds (distance) C4'-P energy: -65.541 bonds (distance) P-C4' energy: -69.843 flat angles C4'-P-C4' energy: -67.001 flat angles P-C4'-P energy: -41.301 tors. eta vs tors. theta energy: -87.598 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -1382.455362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.455362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.055362 (E_RNA) where: Base-Base interactions energy: -813.700 where: short stacking energy: -314.200 Base-Backbone interact. energy: -0.994 local terms energy: -319.360972 where: bonds (distance) C4'-P energy: -61.038 bonds (distance) P-C4' energy: -60.519 flat angles C4'-P-C4' energy: -67.159 flat angles P-C4'-P energy: -44.063 tors. eta vs tors. theta energy: -86.581 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -1328.789286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.789286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.189286 (E_RNA) where: Base-Base interactions energy: -772.116 where: short stacking energy: -341.820 Base-Backbone interact. energy: -0.883 local terms energy: -354.190103 where: bonds (distance) C4'-P energy: -58.892 bonds (distance) P-C4' energy: -73.613 flat angles C4'-P-C4' energy: -73.716 flat angles P-C4'-P energy: -52.284 tors. eta vs tors. theta energy: -95.685 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -1213.901389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.901389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.101389 (E_RNA) where: Base-Base interactions energy: -702.252 where: short stacking energy: -298.450 Base-Backbone interact. energy: -0.830 local terms energy: -311.019779 where: bonds (distance) C4'-P energy: -62.722 bonds (distance) P-C4' energy: -61.370 flat angles C4'-P-C4' energy: -70.490 flat angles P-C4'-P energy: -44.909 tors. eta vs tors. theta energy: -71.529 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -1207.027415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.027415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.427415 (E_RNA) where: Base-Base interactions energy: -660.624 where: short stacking energy: -252.673 Base-Backbone interact. energy: -1.351 local terms energy: -316.452915 where: bonds (distance) C4'-P energy: -63.548 bonds (distance) P-C4' energy: -61.719 flat angles C4'-P-C4' energy: -65.404 flat angles P-C4'-P energy: -54.173 tors. eta vs tors. theta energy: -71.609 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -1098.144164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.144164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.344164 (E_RNA) where: Base-Base interactions energy: -636.211 where: short stacking energy: -282.578 Base-Backbone interact. energy: -1.613 local terms energy: -305.520290 where: bonds (distance) C4'-P energy: -52.930 bonds (distance) P-C4' energy: -65.869 flat angles C4'-P-C4' energy: -70.920 flat angles P-C4'-P energy: -40.894 tors. eta vs tors. theta energy: -74.908 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -1049.493958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.493958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.093958 (E_RNA) where: Base-Base interactions energy: -630.478 where: short stacking energy: -251.043 Base-Backbone interact. energy: 0.561 local terms energy: -252.176687 where: bonds (distance) C4'-P energy: -35.567 bonds (distance) P-C4' energy: -60.461 flat angles C4'-P-C4' energy: -64.477 flat angles P-C4'-P energy: -33.043 tors. eta vs tors. theta energy: -58.629 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -1043.872357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.872357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.472357 (E_RNA) where: Base-Base interactions energy: -600.588 where: short stacking energy: -229.836 Base-Backbone interact. energy: -2.050 local terms energy: -237.833939 where: bonds (distance) C4'-P energy: -53.086 bonds (distance) P-C4' energy: -52.137 flat angles C4'-P-C4' energy: -57.514 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: -203.400 (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: 28 Temperature: 1.300000 Total energy: -994.583933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.583933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.783933 (E_RNA) where: Base-Base interactions energy: -589.196 where: short stacking energy: -238.433 Base-Backbone interact. energy: -1.372 local terms energy: -231.215767 where: bonds (distance) C4'-P energy: -52.808 bonds (distance) P-C4' energy: -45.647 flat angles C4'-P-C4' energy: -49.679 flat angles P-C4'-P energy: -29.923 tors. eta vs tors. theta energy: -53.159 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -979.590796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.590796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.790796 (E_RNA) where: Base-Base interactions energy: -547.435 where: short stacking energy: -212.705 Base-Backbone interact. energy: -1.520 local terms energy: -239.836164 where: bonds (distance) C4'-P energy: -46.521 bonds (distance) P-C4' energy: -67.213 flat angles C4'-P-C4' energy: -41.163 flat angles P-C4'-P energy: -33.577 tors. eta vs tors. theta energy: -51.362 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1394.946959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.946959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.146959 (E_RNA) where: Base-Base interactions energy: -815.662 where: short stacking energy: -340.765 Base-Backbone interact. energy: -0.486 local terms energy: -342.998949 where: bonds (distance) C4'-P energy: -64.127 bonds (distance) P-C4' energy: -67.749 flat angles C4'-P-C4' energy: -75.775 flat angles P-C4'-P energy: -46.609 tors. eta vs tors. theta energy: -88.738 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -1377.693508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.693508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.093508 (E_RNA) where: Base-Base interactions energy: -800.480 where: short stacking energy: -330.957 Base-Backbone interact. energy: -2.010 local terms energy: -328.602874 where: bonds (distance) C4'-P energy: -66.336 bonds (distance) P-C4' energy: -59.888 flat angles C4'-P-C4' energy: -65.866 flat angles P-C4'-P energy: -49.735 tors. eta vs tors. theta energy: -86.779 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -1304.735619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.735619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.135619 (E_RNA) where: Base-Base interactions energy: -770.565 where: short stacking energy: -312.265 Base-Backbone interact. energy: -0.725 local terms energy: -331.845616 where: bonds (distance) C4'-P energy: -68.623 bonds (distance) P-C4' energy: -68.419 flat angles C4'-P-C4' energy: -62.321 flat angles P-C4'-P energy: -48.265 tors. eta vs tors. theta energy: -84.216 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -1246.770893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.770893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.170893 (E_RNA) where: Base-Base interactions energy: -691.680 where: short stacking energy: -287.777 Base-Backbone interact. energy: 0.843 local terms energy: -327.334131 where: bonds (distance) C4'-P energy: -66.367 bonds (distance) P-C4' energy: -69.875 flat angles C4'-P-C4' energy: -58.254 flat angles P-C4'-P energy: -50.526 tors. eta vs tors. theta energy: -82.312 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -1176.122053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.122053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.522053 (E_RNA) where: Base-Base interactions energy: -677.268 where: short stacking energy: -277.843 Base-Backbone interact. energy: -0.384 local terms energy: -305.869805 where: bonds (distance) C4'-P energy: -71.628 bonds (distance) P-C4' energy: -60.782 flat angles C4'-P-C4' energy: -64.128 flat angles P-C4'-P energy: -39.004 tors. eta vs tors. theta energy: -70.328 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -1092.552698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.552698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.752698 (E_RNA) where: Base-Base interactions energy: -651.383 where: short stacking energy: -283.461 Base-Backbone interact. energy: 4.254 local terms energy: -290.623431 where: bonds (distance) C4'-P energy: -57.050 bonds (distance) P-C4' energy: -61.387 flat angles C4'-P-C4' energy: -68.581 flat angles P-C4'-P energy: -33.005 tors. eta vs tors. theta energy: -70.601 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -989.341640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.341640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.741640 (E_RNA) where: Base-Base interactions energy: -545.193 where: short stacking energy: -217.741 Base-Backbone interact. energy: 0.270 local terms energy: -269.818052 where: bonds (distance) C4'-P energy: -64.615 bonds (distance) P-C4' energy: -61.810 flat angles C4'-P-C4' energy: -61.878 flat angles P-C4'-P energy: -38.877 tors. eta vs tors. theta energy: -42.638 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -1067.926425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.926425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.926425 (E_RNA) where: Base-Base interactions energy: -583.977 where: short stacking energy: -221.607 Base-Backbone interact. energy: -0.391 local terms energy: -276.558722 where: bonds (distance) C4'-P energy: -49.535 bonds (distance) P-C4' energy: -65.721 flat angles C4'-P-C4' energy: -66.235 flat angles P-C4'-P energy: -45.898 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: -207.000 (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: 29 Temperature: 1.300000 Total energy: -958.892602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.892602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.292602 (E_RNA) where: Base-Base interactions energy: -562.003 where: short stacking energy: -241.430 Base-Backbone interact. energy: -1.176 local terms energy: -230.113961 where: bonds (distance) C4'-P energy: -34.431 bonds (distance) P-C4' energy: -52.519 flat angles C4'-P-C4' energy: -59.713 flat angles P-C4'-P energy: -34.155 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -988.999920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.999920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.799920 (E_RNA) where: Base-Base interactions energy: -551.351 where: short stacking energy: -228.754 Base-Backbone interact. energy: -0.058 local terms energy: -241.390586 where: bonds (distance) C4'-P energy: -42.758 bonds (distance) P-C4' energy: -62.603 flat angles C4'-P-C4' energy: -46.882 flat angles P-C4'-P energy: -35.119 tors. eta vs tors. theta energy: -54.028 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -1444.564188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.564188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.564188 (E_RNA) where: Base-Base interactions energy: -841.223 where: short stacking energy: -348.120 Base-Backbone interact. energy: -1.924 local terms energy: -349.417855 where: bonds (distance) C4'-P energy: -63.251 bonds (distance) P-C4' energy: -66.337 flat angles C4'-P-C4' energy: -78.511 flat angles P-C4'-P energy: -44.988 tors. eta vs tors. theta energy: -96.330 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -1372.143400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.143400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.943400 (E_RNA) where: Base-Base interactions energy: -791.749 where: short stacking energy: -317.616 Base-Backbone interact. energy: -1.017 local terms energy: -338.177378 where: bonds (distance) C4'-P energy: -68.944 bonds (distance) P-C4' energy: -71.000 flat angles C4'-P-C4' energy: -73.381 flat angles P-C4'-P energy: -42.896 tors. eta vs tors. theta energy: -81.956 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -1295.092266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.092266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.092266 (E_RNA) where: Base-Base interactions energy: -763.477 where: short stacking energy: -334.951 Base-Backbone interact. energy: 0.300 local terms energy: -333.915017 where: bonds (distance) C4'-P energy: -68.284 bonds (distance) P-C4' energy: -64.041 flat angles C4'-P-C4' energy: -70.500 flat angles P-C4'-P energy: -40.641 tors. eta vs tors. theta energy: -90.449 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -1250.208766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.208766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.608766 (E_RNA) where: Base-Base interactions energy: -698.864 where: short stacking energy: -280.095 Base-Backbone interact. energy: 1.682 local terms energy: -324.426907 where: bonds (distance) C4'-P energy: -64.488 bonds (distance) P-C4' energy: -63.496 flat angles C4'-P-C4' energy: -68.078 flat angles P-C4'-P energy: -48.177 tors. eta vs tors. theta energy: -80.188 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -1189.211677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.211677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.611677 (E_RNA) where: Base-Base interactions energy: -713.417 where: short stacking energy: -276.677 Base-Backbone interact. energy: -0.001 local terms energy: -283.193985 where: bonds (distance) C4'-P energy: -52.369 bonds (distance) P-C4' energy: -58.314 flat angles C4'-P-C4' energy: -53.768 flat angles P-C4'-P energy: -39.520 tors. eta vs tors. theta energy: -79.223 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -1104.920888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.920888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.120888 (E_RNA) where: Base-Base interactions energy: -647.724 where: short stacking energy: -270.417 Base-Backbone interact. energy: 2.452 local terms energy: -295.848323 where: bonds (distance) C4'-P energy: -63.795 bonds (distance) P-C4' energy: -58.878 flat angles C4'-P-C4' energy: -56.982 flat angles P-C4'-P energy: -41.800 tors. eta vs tors. theta energy: -74.393 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -1115.837428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.837428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.037428 (E_RNA) where: Base-Base interactions energy: -614.991 where: short stacking energy: -262.673 Base-Backbone interact. energy: -0.727 local terms energy: -291.318808 where: bonds (distance) C4'-P energy: -47.771 bonds (distance) P-C4' energy: -59.343 flat angles C4'-P-C4' energy: -67.893 flat angles P-C4'-P energy: -43.499 tors. eta vs tors. theta energy: -72.813 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -940.948264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.948264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.148264 (E_RNA) where: Base-Base interactions energy: -507.983 where: short stacking energy: -224.642 Base-Backbone interact. energy: 0.358 local terms energy: -260.522512 where: bonds (distance) C4'-P energy: -65.571 bonds (distance) P-C4' energy: -60.228 flat angles C4'-P-C4' energy: -64.993 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -43.437 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -1038.440611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.440611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.440611 (E_RNA) where: Base-Base interactions energy: -575.879 where: short stacking energy: -234.594 Base-Backbone interact. energy: 0.954 local terms energy: -256.515326 where: bonds (distance) C4'-P energy: -56.990 bonds (distance) P-C4' energy: -45.199 flat angles C4'-P-C4' energy: -65.372 flat angles P-C4'-P energy: -38.183 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: -207.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -928.186792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.186792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.186792 (E_RNA) where: Base-Base interactions energy: -509.654 where: short stacking energy: -205.216 Base-Backbone interact. energy: -1.587 local terms energy: -227.945804 where: bonds (distance) C4'-P energy: -58.527 bonds (distance) P-C4' energy: -49.432 flat angles C4'-P-C4' energy: -47.256 flat angles P-C4'-P energy: -31.182 tors. eta vs tors. theta energy: -41.549 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1463.586556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.586556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.786556 (E_RNA) where: Base-Base interactions energy: -838.963 where: short stacking energy: -337.768 Base-Backbone interact. energy: -0.943 local terms energy: -369.881035 where: bonds (distance) C4'-P energy: -69.648 bonds (distance) P-C4' energy: -69.215 flat angles C4'-P-C4' energy: -79.970 flat angles P-C4'-P energy: -53.313 tors. eta vs tors. theta energy: -97.736 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -1375.155928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.155928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.555928 (E_RNA) where: Base-Base interactions energy: -795.481 where: short stacking energy: -310.045 Base-Backbone interact. energy: -2.330 local terms energy: -330.745435 where: bonds (distance) C4'-P energy: -57.933 bonds (distance) P-C4' energy: -69.811 flat angles C4'-P-C4' energy: -69.161 flat angles P-C4'-P energy: -45.991 tors. eta vs tors. theta energy: -87.850 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -1323.786318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.786318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.186318 (E_RNA) where: Base-Base interactions energy: -780.799 where: short stacking energy: -328.562 Base-Backbone interact. energy: -1.086 local terms energy: -340.300358 where: bonds (distance) C4'-P energy: -63.216 bonds (distance) P-C4' energy: -68.343 flat angles C4'-P-C4' energy: -71.875 flat angles P-C4'-P energy: -44.650 tors. eta vs tors. theta energy: -92.216 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -1249.187913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.187913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.387913 (E_RNA) where: Base-Base interactions energy: -711.080 where: short stacking energy: -287.809 Base-Backbone interact. energy: 1.372 local terms energy: -321.680452 where: bonds (distance) C4'-P energy: -64.116 bonds (distance) P-C4' energy: -54.711 flat angles C4'-P-C4' energy: -64.743 flat angles P-C4'-P energy: -57.740 tors. eta vs tors. theta energy: -80.370 Dist. restrs. and SS energy: -217.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -1180.205364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.205364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.405364 (E_RNA) where: Base-Base interactions energy: -674.949 where: short stacking energy: -282.689 Base-Backbone interact. energy: -0.165 local terms energy: -305.291672 where: bonds (distance) C4'-P energy: -58.724 bonds (distance) P-C4' energy: -60.159 flat angles C4'-P-C4' energy: -73.454 flat angles P-C4'-P energy: -46.118 tors. eta vs tors. theta energy: -66.837 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -1144.158977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.158977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.758977 (E_RNA) where: Base-Base interactions energy: -642.378 where: short stacking energy: -273.384 Base-Backbone interact. energy: -1.065 local terms energy: -288.315885 where: bonds (distance) C4'-P energy: -42.698 bonds (distance) P-C4' energy: -59.939 flat angles C4'-P-C4' energy: -66.245 flat angles P-C4'-P energy: -40.296 tors. eta vs tors. theta energy: -79.139 Dist. restrs. and SS energy: -212.400 (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: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -1021.428972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.428972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.428972 (E_RNA) where: Base-Base interactions energy: -585.194 where: short stacking energy: -224.990 Base-Backbone interact. energy: 1.340 local terms energy: -275.575221 where: bonds (distance) C4'-P energy: -49.280 bonds (distance) P-C4' energy: -66.866 flat angles C4'-P-C4' energy: -63.214 flat angles P-C4'-P energy: -41.362 tors. eta vs tors. theta energy: -54.854 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -1069.698530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.698530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.898530 (E_RNA) where: Base-Base interactions energy: -599.975 where: short stacking energy: -246.804 Base-Backbone interact. energy: -0.525 local terms energy: -260.398440 where: bonds (distance) C4'-P energy: -57.892 bonds (distance) P-C4' energy: -58.885 flat angles C4'-P-C4' energy: -45.078 flat angles P-C4'-P energy: -40.582 tors. eta vs tors. theta energy: -57.962 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -934.766275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.766275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.566275 (E_RNA) where: Base-Base interactions energy: -523.920 where: short stacking energy: -215.304 Base-Backbone interact. energy: 0.684 local terms energy: -242.330622 where: bonds (distance) C4'-P energy: -58.278 bonds (distance) P-C4' energy: -56.278 flat angles C4'-P-C4' energy: -55.729 flat angles P-C4'-P energy: -32.669 tors. eta vs tors. theta energy: -39.376 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -967.648828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.648828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.648828 (E_RNA) where: Base-Base interactions energy: -536.538 where: short stacking energy: -203.564 Base-Backbone interact. energy: 2.680 local terms energy: -235.790751 where: bonds (distance) C4'-P energy: -42.235 bonds (distance) P-C4' energy: -64.798 flat angles C4'-P-C4' energy: -52.752 flat angles P-C4'-P energy: -36.445 tors. eta vs tors. theta energy: -39.560 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1438.512052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.512052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.512052 (E_RNA) where: Base-Base interactions energy: -835.913 where: short stacking energy: -346.430 Base-Backbone interact. energy: 0.321 local terms energy: -350.920287 where: bonds (distance) C4'-P energy: -67.734 bonds (distance) P-C4' energy: -56.177 flat angles C4'-P-C4' energy: -75.544 flat angles P-C4'-P energy: -55.131 tors. eta vs tors. theta energy: -96.334 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -1372.840761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.840761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.840761 (E_RNA) where: Base-Base interactions energy: -794.889 where: short stacking energy: -328.361 Base-Backbone interact. energy: -0.220 local terms energy: -334.732284 where: bonds (distance) C4'-P energy: -61.879 bonds (distance) P-C4' energy: -70.447 flat angles C4'-P-C4' energy: -72.993 flat angles P-C4'-P energy: -43.936 tors. eta vs tors. theta energy: -85.477 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -1320.363076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.363076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.763076 (E_RNA) where: Base-Base interactions energy: -768.239 where: short stacking energy: -326.060 Base-Backbone interact. energy: 1.198 local terms energy: -351.722821 where: bonds (distance) C4'-P energy: -61.367 bonds (distance) P-C4' energy: -76.623 flat angles C4'-P-C4' energy: -71.443 flat angles P-C4'-P energy: -58.479 tors. eta vs tors. theta energy: -83.812 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -1257.151531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.151531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.551531 (E_RNA) where: Base-Base interactions energy: -726.108 where: short stacking energy: -306.209 Base-Backbone interact. energy: -0.487 local terms energy: -301.956706 where: bonds (distance) C4'-P energy: -55.474 bonds (distance) P-C4' energy: -63.506 flat angles C4'-P-C4' energy: -63.292 flat angles P-C4'-P energy: -44.439 tors. eta vs tors. theta energy: -75.245 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -1182.697830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.697830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.497830 (E_RNA) where: Base-Base interactions energy: -668.571 where: short stacking energy: -293.524 Base-Backbone interact. energy: -0.463 local terms energy: -317.464750 where: bonds (distance) C4'-P energy: -77.943 bonds (distance) P-C4' energy: -52.330 flat angles C4'-P-C4' energy: -67.034 flat angles P-C4'-P energy: -46.487 tors. eta vs tors. theta energy: -73.671 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -1191.960110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.960110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.360110 (E_RNA) where: Base-Base interactions energy: -692.540 where: short stacking energy: -292.966 Base-Backbone interact. energy: -0.597 local terms energy: -279.223326 where: bonds (distance) C4'-P energy: -59.917 bonds (distance) P-C4' energy: -56.978 flat angles C4'-P-C4' energy: -62.926 flat angles P-C4'-P energy: -28.062 tors. eta vs tors. theta energy: -71.340 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -1085.753321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.753321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.353321 (E_RNA) where: Base-Base interactions energy: -614.645 where: short stacking energy: -246.808 Base-Backbone interact. energy: -2.897 local terms energy: -255.810994 where: bonds (distance) C4'-P energy: -55.088 bonds (distance) P-C4' energy: -59.010 flat angles C4'-P-C4' energy: -64.957 flat angles P-C4'-P energy: -28.611 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: -212.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -949.971329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.971329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.171329 (E_RNA) where: Base-Base interactions energy: -506.922 where: short stacking energy: -215.121 Base-Backbone interact. energy: 0.940 local terms energy: -280.190205 where: bonds (distance) C4'-P energy: -58.658 bonds (distance) P-C4' energy: -69.126 flat angles C4'-P-C4' energy: -73.378 flat angles P-C4'-P energy: -29.912 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -994.325186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.325186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.325186 (E_RNA) where: Base-Base interactions energy: -562.835 where: short stacking energy: -212.785 Base-Backbone interact. energy: 1.002 local terms energy: -234.492027 where: bonds (distance) C4'-P energy: -49.169 bonds (distance) P-C4' energy: -53.491 flat angles C4'-P-C4' energy: -62.481 flat angles P-C4'-P energy: -33.455 tors. eta vs tors. theta energy: -35.897 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -935.751317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.751317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.551317 (E_RNA) where: Base-Base interactions energy: -503.326 where: short stacking energy: -209.048 Base-Backbone interact. energy: -0.970 local terms energy: -253.255529 where: bonds (distance) C4'-P energy: -49.946 bonds (distance) P-C4' energy: -54.163 flat angles C4'-P-C4' energy: -53.699 flat angles P-C4'-P energy: -43.098 tors. eta vs tors. theta energy: -52.350 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1450.642437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.642437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.242437 (E_RNA) where: Base-Base interactions energy: -839.573 where: short stacking energy: -346.562 Base-Backbone interact. energy: -1.820 local terms energy: -360.848919 where: bonds (distance) C4'-P energy: -62.024 bonds (distance) P-C4' energy: -73.435 flat angles C4'-P-C4' energy: -74.091 flat angles P-C4'-P energy: -49.329 tors. eta vs tors. theta energy: -101.970 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -1355.657483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.657483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.857483 (E_RNA) where: Base-Base interactions energy: -796.849 where: short stacking energy: -317.511 Base-Backbone interact. energy: 0.767 local terms energy: -323.775503 where: bonds (distance) C4'-P energy: -58.801 bonds (distance) P-C4' energy: -67.383 flat angles C4'-P-C4' energy: -67.074 flat angles P-C4'-P energy: -42.620 tors. eta vs tors. theta energy: -87.898 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -1344.879260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.879260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.079260 (E_RNA) where: Base-Base interactions energy: -771.919 where: short stacking energy: -347.541 Base-Backbone interact. energy: -1.240 local terms energy: -371.920804 where: bonds (distance) C4'-P energy: -64.407 bonds (distance) P-C4' energy: -65.199 flat angles C4'-P-C4' energy: -81.585 flat angles P-C4'-P energy: -52.010 tors. eta vs tors. theta energy: -108.720 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -1282.974810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.974810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.974810 (E_RNA) where: Base-Base interactions energy: -726.497 where: short stacking energy: -301.978 Base-Backbone interact. energy: -1.836 local terms energy: -329.641197 where: bonds (distance) C4'-P energy: -56.697 bonds (distance) P-C4' energy: -58.495 flat angles C4'-P-C4' energy: -73.220 flat angles P-C4'-P energy: -54.969 tors. eta vs tors. theta energy: -86.260 Dist. restrs. and SS energy: -225.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -1201.881018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.881018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.481018 (E_RNA) where: Base-Base interactions energy: -684.868 where: short stacking energy: -304.772 Base-Backbone interact. energy: 0.036 local terms energy: -322.648915 where: bonds (distance) C4'-P energy: -59.649 bonds (distance) P-C4' energy: -66.320 flat angles C4'-P-C4' energy: -68.270 flat angles P-C4'-P energy: -50.696 tors. eta vs tors. theta energy: -77.713 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -1125.042727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.042727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.442727 (E_RNA) where: Base-Base interactions energy: -630.231 where: short stacking energy: -258.140 Base-Backbone interact. energy: -0.637 local terms energy: -283.575150 where: bonds (distance) C4'-P energy: -56.049 bonds (distance) P-C4' energy: -60.543 flat angles C4'-P-C4' energy: -69.805 flat angles P-C4'-P energy: -36.281 tors. eta vs tors. theta energy: -60.897 Dist. restrs. and SS energy: -210.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -1129.917326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.917326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.317326 (E_RNA) where: Base-Base interactions energy: -623.995 where: short stacking energy: -243.672 Base-Backbone interact. energy: 2.156 local terms energy: -288.477636 where: bonds (distance) C4'-P energy: -57.141 bonds (distance) P-C4' energy: -66.425 flat angles C4'-P-C4' energy: -63.102 flat angles P-C4'-P energy: -36.940 tors. eta vs tors. theta energy: -64.869 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -1048.307316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.307316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.907316 (E_RNA) where: Base-Base interactions energy: -589.633 where: short stacking energy: -240.685 Base-Backbone interact. energy: -0.440 local terms energy: -263.835168 where: bonds (distance) C4'-P energy: -50.641 bonds (distance) P-C4' energy: -63.558 flat angles C4'-P-C4' energy: -64.017 flat angles P-C4'-P energy: -36.098 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: -194.400 (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: 9 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -923.713040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.713040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.313040 (E_RNA) where: Base-Base interactions energy: -503.737 where: short stacking energy: -211.833 Base-Backbone interact. energy: 0.052 local terms energy: -252.627548 where: bonds (distance) C4'-P energy: -60.547 bonds (distance) P-C4' energy: -56.848 flat angles C4'-P-C4' energy: -63.345 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -44.329 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -964.204945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.204945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.004945 (E_RNA) where: Base-Base interactions energy: -529.557 where: short stacking energy: -215.843 Base-Backbone interact. energy: -1.158 local terms energy: -246.289529 where: bonds (distance) C4'-P energy: -57.049 bonds (distance) P-C4' energy: -54.017 flat angles C4'-P-C4' energy: -50.741 flat angles P-C4'-P energy: -40.914 tors. eta vs tors. theta energy: -43.569 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1458.955437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.955437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.755437 (E_RNA) where: Base-Base interactions energy: -846.041 where: short stacking energy: -348.051 Base-Backbone interact. energy: -2.047 local terms energy: -360.667174 where: bonds (distance) C4'-P energy: -73.632 bonds (distance) P-C4' energy: -65.408 flat angles C4'-P-C4' energy: -76.419 flat angles P-C4'-P energy: -49.968 tors. eta vs tors. theta energy: -95.240 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -1354.050516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.050516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.450516 (E_RNA) where: Base-Base interactions energy: -783.189 where: short stacking energy: -325.198 Base-Backbone interact. energy: -0.809 local terms energy: -332.452314 where: bonds (distance) C4'-P energy: -68.858 bonds (distance) P-C4' energy: -65.896 flat angles C4'-P-C4' energy: -69.219 flat angles P-C4'-P energy: -45.414 tors. eta vs tors. theta energy: -83.066 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -1312.960304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.960304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.760304 (E_RNA) where: Base-Base interactions energy: -774.607 where: short stacking energy: -327.393 Base-Backbone interact. energy: -1.012 local terms energy: -332.141381 where: bonds (distance) C4'-P energy: -69.021 bonds (distance) P-C4' energy: -63.664 flat angles C4'-P-C4' energy: -70.684 flat angles P-C4'-P energy: -45.055 tors. eta vs tors. theta energy: -83.717 Dist. restrs. and SS energy: -205.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -1279.963244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.963244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.363244 (E_RNA) where: Base-Base interactions energy: -719.394 where: short stacking energy: -298.388 Base-Backbone interact. energy: -0.033 local terms energy: -331.937158 where: bonds (distance) C4'-P energy: -69.538 bonds (distance) P-C4' energy: -66.251 flat angles C4'-P-C4' energy: -61.538 flat angles P-C4'-P energy: -44.708 tors. eta vs tors. theta energy: -89.901 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -1191.568287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.568287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.568287 (E_RNA) where: Base-Base interactions energy: -684.547 where: short stacking energy: -277.151 Base-Backbone interact. energy: -1.748 local terms energy: -316.273207 where: bonds (distance) C4'-P energy: -54.766 bonds (distance) P-C4' energy: -69.606 flat angles C4'-P-C4' energy: -67.053 flat angles P-C4'-P energy: -45.830 tors. eta vs tors. theta energy: -79.017 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -1153.704008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.704008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.104008 (E_RNA) where: Base-Base interactions energy: -644.581 where: short stacking energy: -250.592 Base-Backbone interact. energy: -1.222 local terms energy: -297.301124 where: bonds (distance) C4'-P energy: -64.617 bonds (distance) P-C4' energy: -52.945 flat angles C4'-P-C4' energy: -70.398 flat angles P-C4'-P energy: -39.929 tors. eta vs tors. theta energy: -69.411 Dist. restrs. and SS energy: -210.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -1127.056763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.056763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.856763 (E_RNA) where: Base-Base interactions energy: -605.769 where: short stacking energy: -235.793 Base-Backbone interact. energy: -1.367 local terms energy: -296.720699 where: bonds (distance) C4'-P energy: -69.867 bonds (distance) P-C4' energy: -62.289 flat angles C4'-P-C4' energy: -62.977 flat angles P-C4'-P energy: -37.950 tors. eta vs tors. theta energy: -63.638 Dist. restrs. and SS energy: -223.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -1029.298043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.298043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.698043 (E_RNA) where: Base-Base interactions energy: -574.282 where: short stacking energy: -242.407 Base-Backbone interact. energy: 1.695 local terms energy: -264.111193 where: bonds (distance) C4'-P energy: -51.405 bonds (distance) P-C4' energy: -62.548 flat angles C4'-P-C4' energy: -56.834 flat angles P-C4'-P energy: -41.456 tors. eta vs tors. theta energy: -51.868 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -1040.485308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.485308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.085308 (E_RNA) where: Base-Base interactions energy: -566.973 where: short stacking energy: -241.966 Base-Backbone interact. energy: 0.674 local terms energy: -288.787035 where: bonds (distance) C4'-P energy: -64.127 bonds (distance) P-C4' energy: -59.270 flat angles C4'-P-C4' energy: -65.263 flat angles P-C4'-P energy: -39.112 tors. eta vs tors. theta energy: -61.016 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -940.151207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.151207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.151207 (E_RNA) where: Base-Base interactions energy: -505.687 where: short stacking energy: -198.590 Base-Backbone interact. energy: -1.140 local terms energy: -262.323614 where: bonds (distance) C4'-P energy: -58.997 bonds (distance) P-C4' energy: -47.007 flat angles C4'-P-C4' energy: -62.691 flat angles P-C4'-P energy: -45.090 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1481.731435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.731435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.531435 (E_RNA) where: Base-Base interactions energy: -865.451 where: short stacking energy: -352.977 Base-Backbone interact. energy: -0.700 local terms energy: -365.380528 where: bonds (distance) C4'-P energy: -62.902 bonds (distance) P-C4' energy: -70.569 flat angles C4'-P-C4' energy: -76.386 flat angles P-C4'-P energy: -55.930 tors. eta vs tors. theta energy: -99.593 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -1363.831608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.831608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.031608 (E_RNA) where: Base-Base interactions energy: -780.458 where: short stacking energy: -328.294 Base-Backbone interact. energy: -1.517 local terms energy: -337.056437 where: bonds (distance) C4'-P energy: -69.451 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -65.930 flat angles P-C4'-P energy: -49.403 tors. eta vs tors. theta energy: -86.963 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -1334.372955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.372955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.772955 (E_RNA) where: Base-Base interactions energy: -775.866 where: short stacking energy: -323.238 Base-Backbone interact. energy: -2.389 local terms energy: -354.518307 where: bonds (distance) C4'-P energy: -61.684 bonds (distance) P-C4' energy: -68.851 flat angles C4'-P-C4' energy: -73.405 flat angles P-C4'-P energy: -50.469 tors. eta vs tors. theta energy: -100.109 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -1295.209800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.209800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.409800 (E_RNA) where: Base-Base interactions energy: -755.288 where: short stacking energy: -305.996 Base-Backbone interact. energy: 1.038 local terms energy: -314.159724 where: bonds (distance) C4'-P energy: -66.655 bonds (distance) P-C4' energy: -59.660 flat angles C4'-P-C4' energy: -60.397 flat angles P-C4'-P energy: -49.032 tors. eta vs tors. theta energy: -78.416 Dist. restrs. and SS energy: -226.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -1199.745501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.745501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.345501 (E_RNA) where: Base-Base interactions energy: -695.542 where: short stacking energy: -289.217 Base-Backbone interact. energy: -0.533 local terms energy: -309.270296 where: bonds (distance) C4'-P energy: -66.322 bonds (distance) P-C4' energy: -69.766 flat angles C4'-P-C4' energy: -69.718 flat angles P-C4'-P energy: -31.203 tors. eta vs tors. theta energy: -72.262 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -1202.773840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.773840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.373840 (E_RNA) where: Base-Base interactions energy: -703.441 where: short stacking energy: -292.529 Base-Backbone interact. energy: -1.489 local terms energy: -276.443610 where: bonds (distance) C4'-P energy: -52.660 bonds (distance) P-C4' energy: -53.216 flat angles C4'-P-C4' energy: -58.794 flat angles P-C4'-P energy: -38.795 tors. eta vs tors. theta energy: -72.978 Dist. restrs. and SS energy: -221.400 (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: 35 Temperature: 1.200000 Total energy: -1131.470542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.470542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.070542 (E_RNA) where: Base-Base interactions energy: -633.548 where: short stacking energy: -258.321 Base-Backbone interact. energy: -1.917 local terms energy: -283.606137 where: bonds (distance) C4'-P energy: -59.209 bonds (distance) P-C4' energy: -57.853 flat angles C4'-P-C4' energy: -75.285 flat angles P-C4'-P energy: -29.881 tors. eta vs tors. theta energy: -61.378 Dist. restrs. and SS energy: -212.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -1033.404728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.404728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.804728 (E_RNA) where: Base-Base interactions energy: -580.622 where: short stacking energy: -250.708 Base-Backbone interact. energy: -0.697 local terms energy: -268.485965 where: bonds (distance) C4'-P energy: -41.220 bonds (distance) P-C4' energy: -63.821 flat angles C4'-P-C4' energy: -64.108 flat angles P-C4'-P energy: -34.897 tors. eta vs tors. theta energy: -64.439 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -1037.053729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.053729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.853729 (E_RNA) where: Base-Base interactions energy: -575.052 where: short stacking energy: -220.783 Base-Backbone interact. energy: -0.221 local terms energy: -256.581075 where: bonds (distance) C4'-P energy: -50.974 bonds (distance) P-C4' energy: -54.582 flat angles C4'-P-C4' energy: -55.620 flat angles P-C4'-P energy: -39.912 tors. eta vs tors. theta energy: -55.493 Dist. restrs. and SS energy: -205.200 (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: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -949.552651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.552651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.152651 (E_RNA) where: Base-Base interactions energy: -505.726 where: short stacking energy: -191.397 Base-Backbone interact. energy: -1.029 local terms energy: -275.398013 where: bonds (distance) C4'-P energy: -56.604 bonds (distance) P-C4' energy: -68.983 flat angles C4'-P-C4' energy: -53.924 flat angles P-C4'-P energy: -46.775 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1465.557901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.557901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.557901 (E_RNA) where: Base-Base interactions energy: -876.884 where: short stacking energy: -358.008 Base-Backbone interact. energy: -1.954 local terms energy: -334.719818 where: bonds (distance) C4'-P energy: -59.825 bonds (distance) P-C4' energy: -68.923 flat angles C4'-P-C4' energy: -67.378 flat angles P-C4'-P energy: -38.339 tors. eta vs tors. theta energy: -100.254 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -1345.724904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.724904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.124904 (E_RNA) where: Base-Base interactions energy: -783.577 where: short stacking energy: -317.663 Base-Backbone interact. energy: -1.923 local terms energy: -313.624908 where: bonds (distance) C4'-P energy: -61.928 bonds (distance) P-C4' energy: -58.858 flat angles C4'-P-C4' energy: -71.611 flat angles P-C4'-P energy: -38.817 tors. eta vs tors. theta energy: -82.411 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -1323.240935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.240935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.640935 (E_RNA) where: Base-Base interactions energy: -742.065 where: short stacking energy: -328.649 Base-Backbone interact. energy: -1.138 local terms energy: -351.437739 where: bonds (distance) C4'-P energy: -59.269 bonds (distance) P-C4' energy: -67.841 flat angles C4'-P-C4' energy: -70.239 flat angles P-C4'-P energy: -58.598 tors. eta vs tors. theta energy: -95.491 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -1291.638927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.638927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.438927 (E_RNA) where: Base-Base interactions energy: -769.212 where: short stacking energy: -317.773 Base-Backbone interact. energy: 0.152 local terms energy: -326.378717 where: bonds (distance) C4'-P energy: -57.633 bonds (distance) P-C4' energy: -62.544 flat angles C4'-P-C4' energy: -75.099 flat angles P-C4'-P energy: -36.587 tors. eta vs tors. theta energy: -94.515 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -1246.060874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.060874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.060874 (E_RNA) where: Base-Base interactions energy: -703.103 where: short stacking energy: -282.811 Base-Backbone interact. energy: -0.654 local terms energy: -317.304020 where: bonds (distance) C4'-P energy: -61.760 bonds (distance) P-C4' energy: -57.924 flat angles C4'-P-C4' energy: -67.991 flat angles P-C4'-P energy: -42.098 tors. eta vs tors. theta energy: -87.531 Dist. restrs. and SS energy: -225.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -1205.444299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.444299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.644299 (E_RNA) where: Base-Base interactions energy: -704.162 where: short stacking energy: -306.225 Base-Backbone interact. energy: -1.046 local terms energy: -309.436066 where: bonds (distance) C4'-P energy: -58.309 bonds (distance) P-C4' energy: -58.937 flat angles C4'-P-C4' energy: -64.985 flat angles P-C4'-P energy: -40.582 tors. eta vs tors. theta energy: -86.622 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -1128.440302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.440302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.440302 (E_RNA) where: Base-Base interactions energy: -637.486 where: short stacking energy: -254.293 Base-Backbone interact. energy: -0.330 local terms energy: -274.624452 where: bonds (distance) C4'-P energy: -56.149 bonds (distance) P-C4' energy: -63.312 flat angles C4'-P-C4' energy: -55.864 flat angles P-C4'-P energy: -36.558 tors. eta vs tors. theta energy: -62.741 Dist. restrs. and SS energy: -216.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -1036.945784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.945784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.145784 (E_RNA) where: Base-Base interactions energy: -573.697 where: short stacking energy: -252.610 Base-Backbone interact. energy: 0.950 local terms energy: -282.398119 where: bonds (distance) C4'-P energy: -64.260 bonds (distance) P-C4' energy: -44.521 flat angles C4'-P-C4' energy: -72.678 flat angles P-C4'-P energy: -32.373 tors. eta vs tors. theta energy: -68.566 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -1055.060595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.060595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.460595 (E_RNA) where: Base-Base interactions energy: -597.022 where: short stacking energy: -256.141 Base-Backbone interact. energy: 0.853 local terms energy: -257.292234 where: bonds (distance) C4'-P energy: -47.219 bonds (distance) P-C4' energy: -57.946 flat angles C4'-P-C4' energy: -55.941 flat angles P-C4'-P energy: -39.357 tors. eta vs tors. theta energy: -56.830 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -935.677695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.677695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.877695 (E_RNA) where: Base-Base interactions energy: -505.022 where: short stacking energy: -190.726 Base-Backbone interact. energy: -1.837 local terms energy: -247.018559 where: bonds (distance) C4'-P energy: -53.928 bonds (distance) P-C4' energy: -56.835 flat angles C4'-P-C4' energy: -56.900 flat angles P-C4'-P energy: -42.728 tors. eta vs tors. theta energy: -36.628 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1477.421731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.421731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.421731 (E_RNA) where: Base-Base interactions energy: -871.983 where: short stacking energy: -347.950 Base-Backbone interact. energy: 0.260 local terms energy: -353.699172 where: bonds (distance) C4'-P energy: -56.992 bonds (distance) P-C4' energy: -69.034 flat angles C4'-P-C4' energy: -77.675 flat angles P-C4'-P energy: -55.502 tors. eta vs tors. theta energy: -94.498 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -1361.471372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.471372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.271372 (E_RNA) where: Base-Base interactions energy: -784.156 where: short stacking energy: -318.592 Base-Backbone interact. energy: -1.586 local terms energy: -334.528675 where: bonds (distance) C4'-P energy: -63.685 bonds (distance) P-C4' energy: -74.673 flat angles C4'-P-C4' energy: -60.490 flat angles P-C4'-P energy: -52.633 tors. eta vs tors. theta energy: -83.048 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -1336.282381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.282381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.882381 (E_RNA) where: Base-Base interactions energy: -752.213 where: short stacking energy: -320.456 Base-Backbone interact. energy: 0.806 local terms energy: -354.475725 where: bonds (distance) C4'-P energy: -66.482 bonds (distance) P-C4' energy: -61.320 flat angles C4'-P-C4' energy: -73.376 flat angles P-C4'-P energy: -50.939 tors. eta vs tors. theta energy: -102.358 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -1261.749469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.749469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.149469 (E_RNA) where: Base-Base interactions energy: -695.567 where: short stacking energy: -283.545 Base-Backbone interact. energy: -1.662 local terms energy: -335.919955 where: bonds (distance) C4'-P energy: -66.101 bonds (distance) P-C4' energy: -71.439 flat angles C4'-P-C4' energy: -64.878 flat angles P-C4'-P energy: -52.394 tors. eta vs tors. theta energy: -81.107 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -1254.183342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.183342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.583342 (E_RNA) where: Base-Base interactions energy: -734.919 where: short stacking energy: -305.651 Base-Backbone interact. energy: -1.695 local terms energy: -315.969891 where: bonds (distance) C4'-P energy: -58.638 bonds (distance) P-C4' energy: -53.290 flat angles C4'-P-C4' energy: -66.090 flat angles P-C4'-P energy: -49.468 tors. eta vs tors. theta energy: -88.484 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -1158.025333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.025333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.825333 (E_RNA) where: Base-Base interactions energy: -649.062 where: short stacking energy: -260.387 Base-Backbone interact. energy: 3.660 local terms energy: -298.423042 where: bonds (distance) C4'-P energy: -55.765 bonds (distance) P-C4' energy: -57.611 flat angles C4'-P-C4' energy: -66.561 flat angles P-C4'-P energy: -48.801 tors. eta vs tors. theta energy: -69.686 Dist. restrs. and SS energy: -214.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -1175.266248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.266248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.466248 (E_RNA) where: Base-Base interactions energy: -688.218 where: short stacking energy: -299.778 Base-Backbone interact. energy: 5.773 local terms energy: -302.020829 where: bonds (distance) C4'-P energy: -57.345 bonds (distance) P-C4' energy: -55.169 flat angles C4'-P-C4' energy: -61.838 flat angles P-C4'-P energy: -41.847 tors. eta vs tors. theta energy: -85.823 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -1125.103174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.103174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.103174 (E_RNA) where: Base-Base interactions energy: -637.352 where: short stacking energy: -263.602 Base-Backbone interact. energy: 0.137 local terms energy: -271.888576 where: bonds (distance) C4'-P energy: -61.724 bonds (distance) P-C4' energy: -46.141 flat angles C4'-P-C4' energy: -62.739 flat angles P-C4'-P energy: -42.893 tors. eta vs tors. theta energy: -58.391 Dist. restrs. and SS energy: -216.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -1012.694310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.694310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.494310 (E_RNA) where: Base-Base interactions energy: -559.388 where: short stacking energy: -241.425 Base-Backbone interact. energy: 0.983 local terms energy: -276.089484 where: bonds (distance) C4'-P energy: -57.290 bonds (distance) P-C4' energy: -66.620 flat angles C4'-P-C4' energy: -51.555 flat angles P-C4'-P energy: -45.606 tors. eta vs tors. theta energy: -55.018 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -958.720397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.720397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.520397 (E_RNA) where: Base-Base interactions energy: -530.564 where: short stacking energy: -203.453 Base-Backbone interact. energy: -0.265 local terms energy: -240.690830 where: bonds (distance) C4'-P energy: -56.696 bonds (distance) P-C4' energy: -50.510 flat angles C4'-P-C4' energy: -65.161 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1462.653186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.653186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.853186 (E_RNA) where: Base-Base interactions energy: -846.958 where: short stacking energy: -347.784 Base-Backbone interact. energy: -0.337 local terms energy: -370.557995 where: bonds (distance) C4'-P energy: -71.680 bonds (distance) P-C4' energy: -72.892 flat angles C4'-P-C4' energy: -74.280 flat angles P-C4'-P energy: -47.994 tors. eta vs tors. theta energy: -103.712 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -1372.458158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.458158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.658158 (E_RNA) where: Base-Base interactions energy: -791.723 where: short stacking energy: -328.933 Base-Backbone interact. energy: -0.291 local terms energy: -335.643451 where: bonds (distance) C4'-P energy: -63.531 bonds (distance) P-C4' energy: -61.953 flat angles C4'-P-C4' energy: -71.685 flat angles P-C4'-P energy: -44.490 tors. eta vs tors. theta energy: -93.986 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -1320.604038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.604038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.404038 (E_RNA) where: Base-Base interactions energy: -743.959 where: short stacking energy: -294.154 Base-Backbone interact. energy: -2.452 local terms energy: -341.993318 where: bonds (distance) C4'-P energy: -62.160 bonds (distance) P-C4' energy: -71.589 flat angles C4'-P-C4' energy: -68.125 flat angles P-C4'-P energy: -56.654 tors. eta vs tors. theta energy: -83.465 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -1280.942449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.942449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.342449 (E_RNA) where: Base-Base interactions energy: -712.309 where: short stacking energy: -307.562 Base-Backbone interact. energy: -0.277 local terms energy: -339.756785 where: bonds (distance) C4'-P energy: -67.224 bonds (distance) P-C4' energy: -74.856 flat angles C4'-P-C4' energy: -71.147 flat angles P-C4'-P energy: -44.227 tors. eta vs tors. theta energy: -82.303 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -1238.706148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.706148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.906148 (E_RNA) where: Base-Base interactions energy: -718.187 where: short stacking energy: -305.498 Base-Backbone interact. energy: -0.147 local terms energy: -311.572178 where: bonds (distance) C4'-P energy: -61.581 bonds (distance) P-C4' energy: -65.048 flat angles C4'-P-C4' energy: -68.839 flat angles P-C4'-P energy: -31.868 tors. eta vs tors. theta energy: -84.236 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -1170.282043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.282043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.682043 (E_RNA) where: Base-Base interactions energy: -656.955 where: short stacking energy: -271.067 Base-Backbone interact. energy: -1.146 local terms energy: -301.580925 where: bonds (distance) C4'-P energy: -48.316 bonds (distance) P-C4' energy: -66.664 flat angles C4'-P-C4' energy: -66.564 flat angles P-C4'-P energy: -46.034 tors. eta vs tors. theta energy: -74.003 Dist. restrs. and SS energy: -210.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -1145.934111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.934111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.734111 (E_RNA) where: Base-Base interactions energy: -673.496 where: short stacking energy: -283.624 Base-Backbone interact. energy: -0.088 local terms energy: -285.149763 where: bonds (distance) C4'-P energy: -50.501 bonds (distance) P-C4' energy: -61.724 flat angles C4'-P-C4' energy: -58.598 flat angles P-C4'-P energy: -40.182 tors. eta vs tors. theta energy: -74.144 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -1106.426769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.426769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.826769 (E_RNA) where: Base-Base interactions energy: -631.504 where: short stacking energy: -263.564 Base-Backbone interact. energy: -0.702 local terms energy: -272.621324 where: bonds (distance) C4'-P energy: -49.377 bonds (distance) P-C4' energy: -50.791 flat angles C4'-P-C4' energy: -62.655 flat angles P-C4'-P energy: -35.713 tors. eta vs tors. theta energy: -74.085 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -1028.716452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.716452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.716452 (E_RNA) where: Base-Base interactions energy: -582.432 where: short stacking energy: -228.320 Base-Backbone interact. energy: -2.407 local terms energy: -245.877491 where: bonds (distance) C4'-P energy: -53.888 bonds (distance) P-C4' energy: -55.324 flat angles C4'-P-C4' energy: -45.124 flat angles P-C4'-P energy: -43.663 tors. eta vs tors. theta energy: -47.878 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -946.684844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.684844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.684844 (E_RNA) where: Base-Base interactions energy: -514.465 where: short stacking energy: -195.267 Base-Backbone interact. energy: -0.673 local terms energy: -251.546557 where: bonds (distance) C4'-P energy: -61.560 bonds (distance) P-C4' energy: -61.053 flat angles C4'-P-C4' energy: -55.860 flat angles P-C4'-P energy: -36.430 tors. eta vs tors. theta energy: -36.644 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1490.122251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.122251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.522251 (E_RNA) where: Base-Base interactions energy: -860.823 where: short stacking energy: -356.865 Base-Backbone interact. energy: -1.283 local terms energy: -372.416114 where: bonds (distance) C4'-P energy: -70.246 bonds (distance) P-C4' energy: -63.235 flat angles C4'-P-C4' energy: -82.064 flat angles P-C4'-P energy: -49.838 tors. eta vs tors. theta energy: -107.033 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -1352.191523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.191523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.591523 (E_RNA) where: Base-Base interactions energy: -789.727 where: short stacking energy: -326.345 Base-Backbone interact. energy: -1.736 local terms energy: -332.127849 where: bonds (distance) C4'-P energy: -64.845 bonds (distance) P-C4' energy: -60.329 flat angles C4'-P-C4' energy: -65.339 flat angles P-C4'-P energy: -52.602 tors. eta vs tors. theta energy: -89.013 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -1342.748941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.748941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.748941 (E_RNA) where: Base-Base interactions energy: -770.379 where: short stacking energy: -320.573 Base-Backbone interact. energy: -0.037 local terms energy: -329.333004 where: bonds (distance) C4'-P energy: -49.541 bonds (distance) P-C4' energy: -63.204 flat angles C4'-P-C4' energy: -73.956 flat angles P-C4'-P energy: -49.116 tors. eta vs tors. theta energy: -93.517 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -1262.432518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.432518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.432518 (E_RNA) where: Base-Base interactions energy: -707.276 where: short stacking energy: -299.326 Base-Backbone interact. energy: -0.646 local terms energy: -329.511359 where: bonds (distance) C4'-P energy: -70.527 bonds (distance) P-C4' energy: -66.591 flat angles C4'-P-C4' energy: -62.470 flat angles P-C4'-P energy: -43.799 tors. eta vs tors. theta energy: -86.126 Dist. restrs. and SS energy: -225.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -1243.417537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.417537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.617537 (E_RNA) where: Base-Base interactions energy: -723.298 where: short stacking energy: -288.348 Base-Backbone interact. energy: -1.362 local terms energy: -309.956641 where: bonds (distance) C4'-P energy: -56.348 bonds (distance) P-C4' energy: -56.204 flat angles C4'-P-C4' energy: -65.192 flat angles P-C4'-P energy: -48.014 tors. eta vs tors. theta energy: -84.198 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -1154.837140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.837140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.837140 (E_RNA) where: Base-Base interactions energy: -649.005 where: short stacking energy: -268.128 Base-Backbone interact. energy: 0.279 local terms energy: -290.111191 where: bonds (distance) C4'-P energy: -56.397 bonds (distance) P-C4' energy: -56.818 flat angles C4'-P-C4' energy: -64.227 flat angles P-C4'-P energy: -49.897 tors. eta vs tors. theta energy: -62.771 Dist. restrs. and SS energy: -216.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -1136.812524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.812524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.412524 (E_RNA) where: Base-Base interactions energy: -661.927 where: short stacking energy: -275.444 Base-Backbone interact. energy: 3.050 local terms energy: -283.535512 where: bonds (distance) C4'-P energy: -54.988 bonds (distance) P-C4' energy: -64.450 flat angles C4'-P-C4' energy: -69.000 flat angles P-C4'-P energy: -33.333 tors. eta vs tors. theta energy: -61.764 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -1141.166594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.166594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.766594 (E_RNA) where: Base-Base interactions energy: -641.730 where: short stacking energy: -281.839 Base-Backbone interact. energy: -1.256 local terms energy: -294.779946 where: bonds (distance) C4'-P energy: -56.881 bonds (distance) P-C4' energy: -61.056 flat angles C4'-P-C4' energy: -71.082 flat angles P-C4'-P energy: -42.603 tors. eta vs tors. theta energy: -63.158 Dist. restrs. and SS energy: -203.400 (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: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -1071.463994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.463994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.663994 (E_RNA) where: Base-Base interactions energy: -622.818 where: short stacking energy: -255.294 Base-Backbone interact. energy: 1.822 local terms energy: -259.668212 where: bonds (distance) C4'-P energy: -52.844 bonds (distance) P-C4' energy: -39.715 flat angles C4'-P-C4' energy: -66.563 flat angles P-C4'-P energy: -32.053 tors. eta vs tors. theta energy: -68.493 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -984.811068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.811068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.411068 (E_RNA) where: Base-Base interactions energy: -555.582 where: short stacking energy: -241.508 Base-Backbone interact. energy: -0.071 local terms energy: -243.757970 where: bonds (distance) C4'-P energy: -40.308 bonds (distance) P-C4' energy: -53.487 flat angles C4'-P-C4' energy: -61.771 flat angles P-C4'-P energy: -33.915 tors. eta vs tors. theta energy: -54.277 Dist. restrs. and SS energy: -185.400 (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: 40 Temperature: 0.900000 Total energy: -1489.617062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.617062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.417062 (E_RNA) where: Base-Base interactions energy: -853.750 where: short stacking energy: -353.022 Base-Backbone interact. energy: 0.279 local terms energy: -376.945663 where: bonds (distance) C4'-P energy: -73.376 bonds (distance) P-C4' energy: -64.565 flat angles C4'-P-C4' energy: -81.190 flat angles P-C4'-P energy: -53.334 tors. eta vs tors. theta energy: -104.480 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -1361.285516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.285516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.485516 (E_RNA) where: Base-Base interactions energy: -767.916 where: short stacking energy: -316.931 Base-Backbone interact. energy: -3.094 local terms energy: -363.475498 where: bonds (distance) C4'-P energy: -71.060 bonds (distance) P-C4' energy: -67.766 flat angles C4'-P-C4' energy: -78.812 flat angles P-C4'-P energy: -52.590 tors. eta vs tors. theta energy: -93.247 Dist. restrs. and SS energy: -226.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -1346.878305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.878305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.278305 (E_RNA) where: Base-Base interactions energy: -775.486 where: short stacking energy: -321.068 Base-Backbone interact. energy: -0.471 local terms energy: -324.320765 where: bonds (distance) C4'-P energy: -71.856 bonds (distance) P-C4' energy: -52.879 flat angles C4'-P-C4' energy: -68.486 flat angles P-C4'-P energy: -42.443 tors. eta vs tors. theta energy: -88.657 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -1281.277583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.277583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.677583 (E_RNA) where: Base-Base interactions energy: -731.793 where: short stacking energy: -311.080 Base-Backbone interact. energy: 0.871 local terms energy: -330.756274 where: bonds (distance) C4'-P energy: -51.731 bonds (distance) P-C4' energy: -68.656 flat angles C4'-P-C4' energy: -66.431 flat angles P-C4'-P energy: -56.973 tors. eta vs tors. theta energy: -86.965 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -1247.778854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.778854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.978854 (E_RNA) where: Base-Base interactions energy: -703.144 where: short stacking energy: -294.271 Base-Backbone interact. energy: -1.647 local terms energy: -334.188292 where: bonds (distance) C4'-P energy: -63.808 bonds (distance) P-C4' energy: -70.870 flat angles C4'-P-C4' energy: -66.626 flat angles P-C4'-P energy: -48.356 tors. eta vs tors. theta energy: -84.529 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -1188.096675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.096675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.896675 (E_RNA) where: Base-Base interactions energy: -702.521 where: short stacking energy: -287.769 Base-Backbone interact. energy: -2.321 local terms energy: -278.054926 where: bonds (distance) C4'-P energy: -43.945 bonds (distance) P-C4' energy: -54.547 flat angles C4'-P-C4' energy: -63.575 flat angles P-C4'-P energy: -44.175 tors. eta vs tors. theta energy: -71.812 Dist. restrs. and SS energy: -205.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -1153.453496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.453496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.053496 (E_RNA) where: Base-Base interactions energy: -648.488 where: short stacking energy: -258.821 Base-Backbone interact. energy: -1.624 local terms energy: -281.942136 where: bonds (distance) C4'-P energy: -58.202 bonds (distance) P-C4' energy: -63.918 flat angles C4'-P-C4' energy: -58.828 flat angles P-C4'-P energy: -29.319 tors. eta vs tors. theta energy: -71.675 Dist. restrs. and SS energy: -221.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -1108.026574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.026574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.226574 (E_RNA) where: Base-Base interactions energy: -617.694 where: short stacking energy: -252.090 Base-Backbone interact. energy: 0.126 local terms energy: -299.658423 where: bonds (distance) C4'-P energy: -61.974 bonds (distance) P-C4' energy: -60.694 flat angles C4'-P-C4' energy: -67.905 flat angles P-C4'-P energy: -47.672 tors. eta vs tors. theta energy: -61.414 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -1066.460993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.460993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.260993 (E_RNA) where: Base-Base interactions energy: -597.478 where: short stacking energy: -245.086 Base-Backbone interact. energy: -0.113 local terms energy: -272.670274 where: bonds (distance) C4'-P energy: -52.421 bonds (distance) P-C4' energy: -63.003 flat angles C4'-P-C4' energy: -62.645 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -69.198 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -970.281752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.281752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.481752 (E_RNA) where: Base-Base interactions energy: -531.433 where: short stacking energy: -213.557 Base-Backbone interact. energy: -0.445 local terms energy: -256.604306 where: bonds (distance) C4'-P energy: -43.638 bonds (distance) P-C4' energy: -59.363 flat angles C4'-P-C4' energy: -68.992 flat angles P-C4'-P energy: -30.581 tors. eta vs tors. theta energy: -54.030 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1495.059699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.059699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.659699 (E_RNA) where: Base-Base interactions energy: -868.963 where: short stacking energy: -355.773 Base-Backbone interact. energy: -0.734 local terms energy: -367.963189 where: bonds (distance) C4'-P energy: -67.192 bonds (distance) P-C4' energy: -66.946 flat angles C4'-P-C4' energy: -73.808 flat angles P-C4'-P energy: -55.022 tors. eta vs tors. theta energy: -104.996 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -1355.238806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.238806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.438806 (E_RNA) where: Base-Base interactions energy: -759.550 where: short stacking energy: -323.137 Base-Backbone interact. energy: -0.514 local terms energy: -359.375286 where: bonds (distance) C4'-P energy: -64.475 bonds (distance) P-C4' energy: -78.802 flat angles C4'-P-C4' energy: -83.840 flat angles P-C4'-P energy: -41.418 tors. eta vs tors. theta energy: -90.840 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -1336.193724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.193724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.993724 (E_RNA) where: Base-Base interactions energy: -765.238 where: short stacking energy: -291.309 Base-Backbone interact. energy: -1.030 local terms energy: -337.725811 where: bonds (distance) C4'-P energy: -74.268 bonds (distance) P-C4' energy: -63.296 flat angles C4'-P-C4' energy: -71.369 flat angles P-C4'-P energy: -43.931 tors. eta vs tors. theta energy: -84.861 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -1296.467711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.467711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.867711 (E_RNA) where: Base-Base interactions energy: -750.541 where: short stacking energy: -314.239 Base-Backbone interact. energy: 2.722 local terms energy: -320.049055 where: bonds (distance) C4'-P energy: -59.363 bonds (distance) P-C4' energy: -58.028 flat angles C4'-P-C4' energy: -73.095 flat angles P-C4'-P energy: -38.478 tors. eta vs tors. theta energy: -91.086 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -1259.716062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.716062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.316062 (E_RNA) where: Base-Base interactions energy: -723.395 where: short stacking energy: -312.226 Base-Backbone interact. energy: -1.052 local terms energy: -322.868615 where: bonds (distance) C4'-P energy: -67.169 bonds (distance) P-C4' energy: -57.282 flat angles C4'-P-C4' energy: -72.544 flat angles P-C4'-P energy: -37.389 tors. eta vs tors. theta energy: -88.484 Dist. restrs. and SS energy: -212.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -1180.353229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.353229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.353229 (E_RNA) where: Base-Base interactions energy: -677.580 where: short stacking energy: -281.102 Base-Backbone interact. energy: 7.127 local terms energy: -293.901008 where: bonds (distance) C4'-P energy: -61.676 bonds (distance) P-C4' energy: -53.026 flat angles C4'-P-C4' energy: -68.395 flat angles P-C4'-P energy: -43.356 tors. eta vs tors. theta energy: -67.448 Dist. restrs. and SS energy: -216.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -1166.004605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.004605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.204605 (E_RNA) where: Base-Base interactions energy: -668.368 where: short stacking energy: -274.251 Base-Backbone interact. energy: -0.366 local terms energy: -288.470675 where: bonds (distance) C4'-P energy: -54.307 bonds (distance) P-C4' energy: -50.136 flat angles C4'-P-C4' energy: -67.557 flat angles P-C4'-P energy: -47.180 tors. eta vs tors. theta energy: -69.291 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -1143.167638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.167638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.767638 (E_RNA) where: Base-Base interactions energy: -663.953 where: short stacking energy: -267.263 Base-Backbone interact. energy: 0.635 local terms energy: -276.449925 where: bonds (distance) C4'-P energy: -49.135 bonds (distance) P-C4' energy: -56.030 flat angles C4'-P-C4' energy: -61.276 flat angles P-C4'-P energy: -35.690 tors. eta vs tors. theta energy: -74.319 Dist. restrs. and SS energy: -203.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -1102.636030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.636030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.236030 (E_RNA) where: Base-Base interactions energy: -625.777 where: short stacking energy: -249.205 Base-Backbone interact. energy: -0.681 local terms energy: -272.778051 where: bonds (distance) C4'-P energy: -46.542 bonds (distance) P-C4' energy: -64.797 flat angles C4'-P-C4' energy: -52.554 flat angles P-C4'-P energy: -34.869 tors. eta vs tors. theta energy: -74.016 Dist. restrs. and SS energy: -203.400 (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: 41 Temperature: 1.350000 Total energy: -986.153225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.153225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.553225 (E_RNA) where: Base-Base interactions energy: -532.971 where: short stacking energy: -217.908 Base-Backbone interact. energy: 1.927 local terms energy: -271.509700 where: bonds (distance) C4'-P energy: -66.504 bonds (distance) P-C4' energy: -50.736 flat angles C4'-P-C4' energy: -63.548 flat angles P-C4'-P energy: -37.045 tors. eta vs tors. theta energy: -53.677 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1505.588287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.588287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.388287 (E_RNA) where: Base-Base interactions energy: -873.170 where: short stacking energy: -362.216 Base-Backbone interact. energy: -2.751 local terms energy: -370.466733 where: bonds (distance) C4'-P energy: -60.113 bonds (distance) P-C4' energy: -74.728 flat angles C4'-P-C4' energy: -77.035 flat angles P-C4'-P energy: -46.403 tors. eta vs tors. theta energy: -112.187 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -1348.676114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.676114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.676114 (E_RNA) where: Base-Base interactions energy: -784.863 where: short stacking energy: -320.055 Base-Backbone interact. energy: -1.241 local terms energy: -319.571670 where: bonds (distance) C4'-P energy: -62.722 bonds (distance) P-C4' energy: -66.064 flat angles C4'-P-C4' energy: -74.520 flat angles P-C4'-P energy: -35.136 tors. eta vs tors. theta energy: -81.130 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -1349.273409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.273409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.273409 (E_RNA) where: Base-Base interactions energy: -775.672 where: short stacking energy: -309.237 Base-Backbone interact. energy: -0.944 local terms energy: -329.658113 where: bonds (distance) C4'-P energy: -60.726 bonds (distance) P-C4' energy: -65.649 flat angles C4'-P-C4' energy: -68.894 flat angles P-C4'-P energy: -51.397 tors. eta vs tors. theta energy: -82.993 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -1292.824833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.824833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.224833 (E_RNA) where: Base-Base interactions energy: -741.857 where: short stacking energy: -331.174 Base-Backbone interact. energy: -2.046 local terms energy: -329.322195 where: bonds (distance) C4'-P energy: -65.779 bonds (distance) P-C4' energy: -56.152 flat angles C4'-P-C4' energy: -65.748 flat angles P-C4'-P energy: -44.051 tors. eta vs tors. theta energy: -97.592 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -1308.967122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.967122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.567122 (E_RNA) where: Base-Base interactions energy: -750.710 where: short stacking energy: -332.011 Base-Backbone interact. energy: 1.628 local terms energy: -347.485858 where: bonds (distance) C4'-P energy: -66.764 bonds (distance) P-C4' energy: -65.857 flat angles C4'-P-C4' energy: -77.163 flat angles P-C4'-P energy: -48.851 tors. eta vs tors. theta energy: -88.851 Dist. restrs. and SS energy: -212.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -1199.877965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.877965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.077965 (E_RNA) where: Base-Base interactions energy: -672.803 where: short stacking energy: -283.108 Base-Backbone interact. energy: 0.440 local terms energy: -291.715250 where: bonds (distance) C4'-P energy: -55.372 bonds (distance) P-C4' energy: -66.796 flat angles C4'-P-C4' energy: -61.073 flat angles P-C4'-P energy: -32.741 tors. eta vs tors. theta energy: -75.734 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -1156.046401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.046401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.646401 (E_RNA) where: Base-Base interactions energy: -651.897 where: short stacking energy: -270.952 Base-Backbone interact. energy: -0.644 local terms energy: -291.106166 where: bonds (distance) C4'-P energy: -56.325 bonds (distance) P-C4' energy: -57.872 flat angles C4'-P-C4' energy: -65.110 flat angles P-C4'-P energy: -40.512 tors. eta vs tors. theta energy: -71.288 Dist. restrs. and SS energy: -212.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -1185.385756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.385756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.185756 (E_RNA) where: Base-Base interactions energy: -684.039 where: short stacking energy: -289.759 Base-Backbone interact. energy: -0.743 local terms energy: -295.403445 where: bonds (distance) C4'-P energy: -50.862 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -73.542 flat angles P-C4'-P energy: -37.377 tors. eta vs tors. theta energy: -81.732 Dist. restrs. and SS energy: -205.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -1123.057464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.057464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.657464 (E_RNA) where: Base-Base interactions energy: -637.186 where: short stacking energy: -249.495 Base-Backbone interact. energy: -1.988 local terms energy: -271.483343 where: bonds (distance) C4'-P energy: -46.977 bonds (distance) P-C4' energy: -64.793 flat angles C4'-P-C4' energy: -59.356 flat angles P-C4'-P energy: -39.848 tors. eta vs tors. theta energy: -60.510 Dist. restrs. and SS energy: -212.400 (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: 42 Temperature: 1.350000 Total energy: -991.773854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.773854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.573854 (E_RNA) where: Base-Base interactions energy: -540.182 where: short stacking energy: -215.842 Base-Backbone interact. energy: -1.356 local terms energy: -263.035533 where: bonds (distance) C4'-P energy: -58.482 bonds (distance) P-C4' energy: -45.674 flat angles C4'-P-C4' energy: -68.627 flat angles P-C4'-P energy: -40.026 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1524.518152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.518152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.918152 (E_RNA) where: Base-Base interactions energy: -888.067 where: short stacking energy: -379.063 Base-Backbone interact. energy: -0.586 local terms energy: -380.264656 where: bonds (distance) C4'-P energy: -72.814 bonds (distance) P-C4' energy: -60.937 flat angles C4'-P-C4' energy: -81.302 flat angles P-C4'-P energy: -49.342 tors. eta vs tors. theta energy: -115.869 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -1346.264533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.264533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.864533 (E_RNA) where: Base-Base interactions energy: -765.659 where: short stacking energy: -324.871 Base-Backbone interact. energy: -1.405 local terms energy: -339.800776 where: bonds (distance) C4'-P energy: -64.458 bonds (distance) P-C4' energy: -69.021 flat angles C4'-P-C4' energy: -68.429 flat angles P-C4'-P energy: -50.555 tors. eta vs tors. theta energy: -87.339 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -1324.847554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.847554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.447554 (E_RNA) where: Base-Base interactions energy: -763.099 where: short stacking energy: -320.153 Base-Backbone interact. energy: -1.666 local terms energy: -311.682999 where: bonds (distance) C4'-P energy: -55.899 bonds (distance) P-C4' energy: -52.744 flat angles C4'-P-C4' energy: -68.373 flat angles P-C4'-P energy: -47.546 tors. eta vs tors. theta energy: -87.122 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -1313.294007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.294007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.894007 (E_RNA) where: Base-Base interactions energy: -763.419 where: short stacking energy: -315.687 Base-Backbone interact. energy: 0.944 local terms energy: -338.419734 where: bonds (distance) C4'-P energy: -64.389 bonds (distance) P-C4' energy: -61.125 flat angles C4'-P-C4' energy: -69.393 flat angles P-C4'-P energy: -53.003 tors. eta vs tors. theta energy: -90.510 Dist. restrs. and SS energy: -212.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -1283.283336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.283336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.683336 (E_RNA) where: Base-Base interactions energy: -741.804 where: short stacking energy: -296.815 Base-Backbone interact. energy: -2.203 local terms energy: -310.675754 where: bonds (distance) C4'-P energy: -61.677 bonds (distance) P-C4' energy: -56.111 flat angles C4'-P-C4' energy: -69.518 flat angles P-C4'-P energy: -40.643 tors. eta vs tors. theta energy: -82.727 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -1226.223805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.223805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.623805 (E_RNA) where: Base-Base interactions energy: -692.262 where: short stacking energy: -273.432 Base-Backbone interact. energy: -0.120 local terms energy: -296.242282 where: bonds (distance) C4'-P energy: -58.141 bonds (distance) P-C4' energy: -57.080 flat angles C4'-P-C4' energy: -75.102 flat angles P-C4'-P energy: -33.194 tors. eta vs tors. theta energy: -72.726 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -1129.978827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.978827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.978827 (E_RNA) where: Base-Base interactions energy: -638.691 where: short stacking energy: -265.528 Base-Backbone interact. energy: -0.368 local terms energy: -283.919303 where: bonds (distance) C4'-P energy: -49.160 bonds (distance) P-C4' energy: -56.238 flat angles C4'-P-C4' energy: -71.009 flat angles P-C4'-P energy: -38.205 tors. eta vs tors. theta energy: -69.307 Dist. restrs. and SS energy: -207.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -1198.464900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.464900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.864900 (E_RNA) where: Base-Base interactions energy: -679.795 where: short stacking energy: -271.058 Base-Backbone interact. energy: -1.097 local terms energy: -306.972690 where: bonds (distance) C4'-P energy: -71.170 bonds (distance) P-C4' energy: -57.075 flat angles C4'-P-C4' energy: -60.015 flat angles P-C4'-P energy: -49.833 tors. eta vs tors. theta energy: -68.879 Dist. restrs. and SS energy: -210.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -1118.959687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.959687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.159687 (E_RNA) where: Base-Base interactions energy: -641.551 where: short stacking energy: -266.504 Base-Backbone interact. energy: 0.899 local terms energy: -269.507349 where: bonds (distance) C4'-P energy: -52.992 bonds (distance) P-C4' energy: -47.247 flat angles C4'-P-C4' energy: -58.412 flat angles P-C4'-P energy: -42.462 tors. eta vs tors. theta energy: -68.394 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -959.630647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.630647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.030647 (E_RNA) where: Base-Base interactions energy: -536.512 where: short stacking energy: -229.534 Base-Backbone interact. energy: -3.425 local terms energy: -245.093990 where: bonds (distance) C4'-P energy: -57.824 bonds (distance) P-C4' energy: -50.509 flat angles C4'-P-C4' energy: -50.403 flat angles P-C4'-P energy: -34.235 tors. eta vs tors. theta energy: -52.123 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1520.999032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.999032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.399032 (E_RNA) where: Base-Base interactions energy: -889.463 where: short stacking energy: -368.854 Base-Backbone interact. energy: -1.517 local terms energy: -374.419070 where: bonds (distance) C4'-P energy: -62.285 bonds (distance) P-C4' energy: -65.277 flat angles C4'-P-C4' energy: -79.861 flat angles P-C4'-P energy: -52.925 tors. eta vs tors. theta energy: -114.071 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -1373.973578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.973578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.373578 (E_RNA) where: Base-Base interactions energy: -788.625 where: short stacking energy: -301.150 Base-Backbone interact. energy: -3.668 local terms energy: -335.080040 where: bonds (distance) C4'-P energy: -57.906 bonds (distance) P-C4' energy: -68.464 flat angles C4'-P-C4' energy: -74.113 flat angles P-C4'-P energy: -50.701 tors. eta vs tors. theta energy: -83.896 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -1358.869673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.869673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.869673 (E_RNA) where: Base-Base interactions energy: -780.447 where: short stacking energy: -325.508 Base-Backbone interact. energy: -0.628 local terms energy: -361.795014 where: bonds (distance) C4'-P energy: -65.764 bonds (distance) P-C4' energy: -70.627 flat angles C4'-P-C4' energy: -80.344 flat angles P-C4'-P energy: -47.926 tors. eta vs tors. theta energy: -97.133 Dist. restrs. and SS energy: -216.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -1310.980704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.980704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.780704 (E_RNA) where: Base-Base interactions energy: -755.714 where: short stacking energy: -316.789 Base-Backbone interact. energy: 0.097 local terms energy: -314.164127 where: bonds (distance) C4'-P energy: -60.202 bonds (distance) P-C4' energy: -60.330 flat angles C4'-P-C4' energy: -74.161 flat angles P-C4'-P energy: -35.191 tors. eta vs tors. theta energy: -84.281 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -1281.608052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.608052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.808052 (E_RNA) where: Base-Base interactions energy: -737.772 where: short stacking energy: -308.331 Base-Backbone interact. energy: -1.605 local terms energy: -315.431390 where: bonds (distance) C4'-P energy: -62.278 bonds (distance) P-C4' energy: -55.724 flat angles C4'-P-C4' energy: -70.633 flat angles P-C4'-P energy: -41.521 tors. eta vs tors. theta energy: -85.275 Dist. restrs. and SS energy: -226.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -1283.088245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.088245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.488245 (E_RNA) where: Base-Base interactions energy: -738.410 where: short stacking energy: -301.915 Base-Backbone interact. energy: 0.414 local terms energy: -307.491997 where: bonds (distance) C4'-P energy: -58.144 bonds (distance) P-C4' energy: -60.442 flat angles C4'-P-C4' energy: -71.770 flat angles P-C4'-P energy: -43.578 tors. eta vs tors. theta energy: -73.557 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -1198.096165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.096165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.696165 (E_RNA) where: Base-Base interactions energy: -693.010 where: short stacking energy: -272.836 Base-Backbone interact. energy: -0.597 local terms energy: -301.089705 where: bonds (distance) C4'-P energy: -57.461 bonds (distance) P-C4' energy: -46.617 flat angles C4'-P-C4' energy: -73.603 flat angles P-C4'-P energy: -46.915 tors. eta vs tors. theta energy: -76.493 Dist. restrs. and SS energy: -203.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -1131.682100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.682100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.482100 (E_RNA) where: Base-Base interactions energy: -641.805 where: short stacking energy: -259.927 Base-Backbone interact. energy: -0.277 local terms energy: -275.399621 where: bonds (distance) C4'-P energy: -56.746 bonds (distance) P-C4' energy: -46.854 flat angles C4'-P-C4' energy: -61.622 flat angles P-C4'-P energy: -38.904 tors. eta vs tors. theta energy: -71.273 Dist. restrs. and SS energy: -214.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -1147.959942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.959942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.359942 (E_RNA) where: Base-Base interactions energy: -665.192 where: short stacking energy: -257.381 Base-Backbone interact. energy: -1.644 local terms energy: -270.523528 where: bonds (distance) C4'-P energy: -53.500 bonds (distance) P-C4' energy: -42.709 flat angles C4'-P-C4' energy: -63.427 flat angles P-C4'-P energy: -35.314 tors. eta vs tors. theta energy: -75.574 Dist. restrs. and SS energy: -210.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -959.697816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.697816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.897816 (E_RNA) where: Base-Base interactions energy: -531.271 where: short stacking energy: -219.959 Base-Backbone interact. energy: 1.139 local terms energy: -247.765932 where: bonds (distance) C4'-P energy: -52.951 bonds (distance) P-C4' energy: -55.427 flat angles C4'-P-C4' energy: -59.041 flat angles P-C4'-P energy: -30.795 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1537.484503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.484503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.884503 (E_RNA) where: Base-Base interactions energy: -905.722 where: short stacking energy: -369.502 Base-Backbone interact. energy: -1.150 local terms energy: -375.012236 where: bonds (distance) C4'-P energy: -69.383 bonds (distance) P-C4' energy: -70.779 flat angles C4'-P-C4' energy: -73.524 flat angles P-C4'-P energy: -44.064 tors. eta vs tors. theta energy: -117.263 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -1411.117745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.117745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.517745 (E_RNA) where: Base-Base interactions energy: -816.341 where: short stacking energy: -317.692 Base-Backbone interact. energy: -0.201 local terms energy: -338.975461 where: bonds (distance) C4'-P energy: -61.668 bonds (distance) P-C4' energy: -67.241 flat angles C4'-P-C4' energy: -70.388 flat angles P-C4'-P energy: -50.580 tors. eta vs tors. theta energy: -89.098 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -1351.329253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.329253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.529253 (E_RNA) where: Base-Base interactions energy: -790.254 where: short stacking energy: -326.897 Base-Backbone interact. energy: 0.547 local terms energy: -352.822732 where: bonds (distance) C4'-P energy: -65.709 bonds (distance) P-C4' energy: -72.929 flat angles C4'-P-C4' energy: -73.180 flat angles P-C4'-P energy: -50.386 tors. eta vs tors. theta energy: -90.619 Dist. restrs. and SS energy: -208.800 (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: 45 Temperature: 1.050000 Total energy: -1310.831877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.831877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.831877 (E_RNA) where: Base-Base interactions energy: -753.774 where: short stacking energy: -299.882 Base-Backbone interact. energy: -1.282 local terms energy: -321.775763 where: bonds (distance) C4'-P energy: -59.835 bonds (distance) P-C4' energy: -64.177 flat angles C4'-P-C4' energy: -66.630 flat angles P-C4'-P energy: -57.398 tors. eta vs tors. theta energy: -73.735 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -1267.686905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.686905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.086905 (E_RNA) where: Base-Base interactions energy: -728.344 where: short stacking energy: -302.757 Base-Backbone interact. energy: 2.008 local terms energy: -321.751301 where: bonds (distance) C4'-P energy: -74.275 bonds (distance) P-C4' energy: -54.104 flat angles C4'-P-C4' energy: -75.359 flat angles P-C4'-P energy: -34.443 tors. eta vs tors. theta energy: -83.570 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -1246.259786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.259786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.459786 (E_RNA) where: Base-Base interactions energy: -705.989 where: short stacking energy: -276.554 Base-Backbone interact. energy: -0.374 local terms energy: -304.096840 where: bonds (distance) C4'-P energy: -63.031 bonds (distance) P-C4' energy: -63.328 flat angles C4'-P-C4' energy: -60.853 flat angles P-C4'-P energy: -47.119 tors. eta vs tors. theta energy: -69.766 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -1212.993129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.993129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.793129 (E_RNA) where: Base-Base interactions energy: -688.023 where: short stacking energy: -285.839 Base-Backbone interact. energy: -1.439 local terms energy: -309.331020 where: bonds (distance) C4'-P energy: -42.668 bonds (distance) P-C4' energy: -67.858 flat angles C4'-P-C4' energy: -70.403 flat angles P-C4'-P energy: -49.871 tors. eta vs tors. theta energy: -78.531 Dist. restrs. and SS energy: -214.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -1173.909764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.909764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.309764 (E_RNA) where: Base-Base interactions energy: -663.905 where: short stacking energy: -271.507 Base-Backbone interact. energy: 1.404 local terms energy: -300.809230 where: bonds (distance) C4'-P energy: -72.840 bonds (distance) P-C4' energy: -51.540 flat angles C4'-P-C4' energy: -63.980 flat angles P-C4'-P energy: -37.061 tors. eta vs tors. theta energy: -75.387 Dist. restrs. and SS energy: -210.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -1089.307309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.307309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.107309 (E_RNA) where: Base-Base interactions energy: -625.132 where: short stacking energy: -252.250 Base-Backbone interact. energy: 1.966 local terms energy: -251.942054 where: bonds (distance) C4'-P energy: -46.027 bonds (distance) P-C4' energy: -51.535 flat angles C4'-P-C4' energy: -68.124 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -64.388 Dist. restrs. and SS energy: -214.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -986.929644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.929644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.729644 (E_RNA) where: Base-Base interactions energy: -543.171 where: short stacking energy: -222.418 Base-Backbone interact. energy: -0.854 local terms energy: -255.704720 where: bonds (distance) C4'-P energy: -61.276 bonds (distance) P-C4' energy: -52.882 flat angles C4'-P-C4' energy: -57.319 flat angles P-C4'-P energy: -32.637 tors. eta vs tors. theta energy: -51.589 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1506.926263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.926263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.526263 (E_RNA) where: Base-Base interactions energy: -872.586 where: short stacking energy: -372.924 Base-Backbone interact. energy: -0.830 local terms energy: -376.110888 where: bonds (distance) C4'-P energy: -61.981 bonds (distance) P-C4' energy: -73.597 flat angles C4'-P-C4' energy: -74.622 flat angles P-C4'-P energy: -49.992 tors. eta vs tors. theta energy: -115.919 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -1432.314095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.314095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.914095 (E_RNA) where: Base-Base interactions energy: -815.374 where: short stacking energy: -335.143 Base-Backbone interact. energy: -3.391 local terms energy: -356.149029 where: bonds (distance) C4'-P energy: -56.938 bonds (distance) P-C4' energy: -73.509 flat angles C4'-P-C4' energy: -74.998 flat angles P-C4'-P energy: -51.827 tors. eta vs tors. theta energy: -98.876 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -1347.397270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.397270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.997270 (E_RNA) where: Base-Base interactions energy: -799.475 where: short stacking energy: -317.211 Base-Backbone interact. energy: -2.007 local terms energy: -306.515636 where: bonds (distance) C4'-P energy: -62.997 bonds (distance) P-C4' energy: -55.357 flat angles C4'-P-C4' energy: -53.000 flat angles P-C4'-P energy: -45.611 tors. eta vs tors. theta energy: -89.551 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -1320.740569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.740569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.740569 (E_RNA) where: Base-Base interactions energy: -768.920 where: short stacking energy: -330.099 Base-Backbone interact. energy: -0.949 local terms energy: -334.872139 where: bonds (distance) C4'-P energy: -54.646 bonds (distance) P-C4' energy: -61.872 flat angles C4'-P-C4' energy: -74.561 flat angles P-C4'-P energy: -51.404 tors. eta vs tors. theta energy: -92.389 Dist. restrs. and SS energy: -216.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -1272.308237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.308237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.108237 (E_RNA) where: Base-Base interactions energy: -748.834 where: short stacking energy: -299.340 Base-Backbone interact. energy: -1.914 local terms energy: -280.360003 where: bonds (distance) C4'-P energy: -49.823 bonds (distance) P-C4' energy: -57.409 flat angles C4'-P-C4' energy: -62.827 flat angles P-C4'-P energy: -35.347 tors. eta vs tors. theta energy: -74.955 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -1242.112192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.112192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.312192 (E_RNA) where: Base-Base interactions energy: -696.411 where: short stacking energy: -278.544 Base-Backbone interact. energy: -1.668 local terms energy: -317.233196 where: bonds (distance) C4'-P energy: -71.196 bonds (distance) P-C4' energy: -54.566 flat angles C4'-P-C4' energy: -71.468 flat angles P-C4'-P energy: -40.399 tors. eta vs tors. theta energy: -79.605 Dist. restrs. and SS energy: -226.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -1168.290833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.290833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.690833 (E_RNA) where: Base-Base interactions energy: -689.226 where: short stacking energy: -273.525 Base-Backbone interact. energy: 0.384 local terms energy: -268.848818 where: bonds (distance) C4'-P energy: -41.629 bonds (distance) P-C4' energy: -51.396 flat angles C4'-P-C4' energy: -70.126 flat angles P-C4'-P energy: -38.374 tors. eta vs tors. theta energy: -67.324 Dist. restrs. and SS energy: -210.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -1126.210530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.210530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.210530 (E_RNA) where: Base-Base interactions energy: -618.970 where: short stacking energy: -261.812 Base-Backbone interact. energy: -0.873 local terms energy: -299.367502 where: bonds (distance) C4'-P energy: -54.438 bonds (distance) P-C4' energy: -56.467 flat angles C4'-P-C4' energy: -80.925 flat angles P-C4'-P energy: -36.128 tors. eta vs tors. theta energy: -71.410 Dist. restrs. and SS energy: -207.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -1097.642098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.642098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.842098 (E_RNA) where: Base-Base interactions energy: -630.007 where: short stacking energy: -268.552 Base-Backbone interact. energy: -0.640 local terms energy: -258.194756 where: bonds (distance) C4'-P energy: -59.578 bonds (distance) P-C4' energy: -37.755 flat angles C4'-P-C4' energy: -56.404 flat angles P-C4'-P energy: -36.066 tors. eta vs tors. theta energy: -68.391 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -979.909732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.909732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.909732 (E_RNA) where: Base-Base interactions energy: -576.711 where: short stacking energy: -243.018 Base-Backbone interact. energy: 0.876 local terms energy: -224.075173 where: bonds (distance) C4'-P energy: -39.183 bonds (distance) P-C4' energy: -36.355 flat angles C4'-P-C4' energy: -51.535 flat angles P-C4'-P energy: -38.234 tors. eta vs tors. theta energy: -58.768 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1509.555639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.555639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.355639 (E_RNA) where: Base-Base interactions energy: -899.137 where: short stacking energy: -353.164 Base-Backbone interact. energy: 0.162 local terms energy: -360.381013 where: bonds (distance) C4'-P energy: -66.361 bonds (distance) P-C4' energy: -68.424 flat angles C4'-P-C4' energy: -81.545 flat angles P-C4'-P energy: -38.625 tors. eta vs tors. theta energy: -105.426 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -1428.213411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.213411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.813411 (E_RNA) where: Base-Base interactions energy: -829.962 where: short stacking energy: -334.240 Base-Backbone interact. energy: -2.119 local terms energy: -338.732647 where: bonds (distance) C4'-P energy: -67.829 bonds (distance) P-C4' energy: -69.547 flat angles C4'-P-C4' energy: -67.627 flat angles P-C4'-P energy: -36.276 tors. eta vs tors. theta energy: -97.454 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -1336.687723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.687723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.487723 (E_RNA) where: Base-Base interactions energy: -767.380 where: short stacking energy: -304.025 Base-Backbone interact. energy: 0.560 local terms energy: -337.667580 where: bonds (distance) C4'-P energy: -61.460 bonds (distance) P-C4' energy: -68.777 flat angles C4'-P-C4' energy: -73.305 flat angles P-C4'-P energy: -48.318 tors. eta vs tors. theta energy: -85.807 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -1298.682055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.682055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.882055 (E_RNA) where: Base-Base interactions energy: -713.207 where: short stacking energy: -301.168 Base-Backbone interact. energy: 0.994 local terms energy: -341.669743 where: bonds (distance) C4'-P energy: -71.067 bonds (distance) P-C4' energy: -68.200 flat angles C4'-P-C4' energy: -76.881 flat angles P-C4'-P energy: -47.822 tors. eta vs tors. theta energy: -77.699 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -1300.311420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.311420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.311420 (E_RNA) where: Base-Base interactions energy: -759.320 where: short stacking energy: -310.992 Base-Backbone interact. energy: -0.532 local terms energy: -324.459925 where: bonds (distance) C4'-P energy: -53.370 bonds (distance) P-C4' energy: -57.483 flat angles C4'-P-C4' energy: -71.285 flat angles P-C4'-P energy: -49.928 tors. eta vs tors. theta energy: -92.394 Dist. restrs. and SS energy: -216.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -1246.175621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.175621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.375621 (E_RNA) where: Base-Base interactions energy: -709.970 where: short stacking energy: -287.209 Base-Backbone interact. energy: -1.048 local terms energy: -308.357842 where: bonds (distance) C4'-P energy: -54.756 bonds (distance) P-C4' energy: -65.711 flat angles C4'-P-C4' energy: -65.171 flat angles P-C4'-P energy: -39.875 tors. eta vs tors. theta energy: -82.845 Dist. restrs. and SS energy: -226.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -1218.304697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.304697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.904697 (E_RNA) where: Base-Base interactions energy: -693.077 where: short stacking energy: -287.534 Base-Backbone interact. energy: -0.955 local terms energy: -311.873144 where: bonds (distance) C4'-P energy: -53.029 bonds (distance) P-C4' energy: -66.900 flat angles C4'-P-C4' energy: -70.238 flat angles P-C4'-P energy: -41.309 tors. eta vs tors. theta energy: -80.397 Dist. restrs. and SS energy: -212.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -1184.804608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.804608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.404608 (E_RNA) where: Base-Base interactions energy: -686.169 where: short stacking energy: -290.156 Base-Backbone interact. energy: -0.246 local terms energy: -285.989028 where: bonds (distance) C4'-P energy: -62.161 bonds (distance) P-C4' energy: -47.205 flat angles C4'-P-C4' energy: -68.003 flat angles P-C4'-P energy: -32.719 tors. eta vs tors. theta energy: -75.900 Dist. restrs. and SS energy: -212.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -1099.701493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.701493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.901493 (E_RNA) where: Base-Base interactions energy: -619.808 where: short stacking energy: -244.407 Base-Backbone interact. energy: -1.155 local terms energy: -269.938405 where: bonds (distance) C4'-P energy: -53.639 bonds (distance) P-C4' energy: -59.464 flat angles C4'-P-C4' energy: -53.807 flat angles P-C4'-P energy: -43.825 tors. eta vs tors. theta energy: -59.203 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -972.164547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.164547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.564547 (E_RNA) where: Base-Base interactions energy: -542.161 where: short stacking energy: -215.742 Base-Backbone interact. energy: 0.425 local terms energy: -246.829380 where: bonds (distance) C4'-P energy: -53.660 bonds (distance) P-C4' energy: -58.781 flat angles C4'-P-C4' energy: -60.529 flat angles P-C4'-P energy: -29.287 tors. eta vs tors. theta energy: -44.573 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1512.080525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.080525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.880525 (E_RNA) where: Base-Base interactions energy: -895.985 where: short stacking energy: -379.363 Base-Backbone interact. energy: 1.364 local terms energy: -358.259545 where: bonds (distance) C4'-P energy: -68.195 bonds (distance) P-C4' energy: -55.381 flat angles C4'-P-C4' energy: -77.124 flat angles P-C4'-P energy: -53.753 tors. eta vs tors. theta energy: -103.806 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -1423.640993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.640993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.240993 (E_RNA) where: Base-Base interactions energy: -821.739 where: short stacking energy: -330.288 Base-Backbone interact. energy: -1.540 local terms energy: -342.961289 where: bonds (distance) C4'-P energy: -69.368 bonds (distance) P-C4' energy: -67.401 flat angles C4'-P-C4' energy: -69.790 flat angles P-C4'-P energy: -38.210 tors. eta vs tors. theta energy: -98.191 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -1319.388432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.388432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.388432 (E_RNA) where: Base-Base interactions energy: -762.776 where: short stacking energy: -321.705 Base-Backbone interact. energy: 0.477 local terms energy: -323.089521 where: bonds (distance) C4'-P energy: -62.800 bonds (distance) P-C4' energy: -57.905 flat angles C4'-P-C4' energy: -72.654 flat angles P-C4'-P energy: -44.379 tors. eta vs tors. theta energy: -85.351 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -1318.104525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.104525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.904525 (E_RNA) where: Base-Base interactions energy: -769.354 where: short stacking energy: -330.152 Base-Backbone interact. energy: 1.132 local terms energy: -308.682103 where: bonds (distance) C4'-P energy: -61.381 bonds (distance) P-C4' energy: -46.146 flat angles C4'-P-C4' energy: -69.649 flat angles P-C4'-P energy: -36.979 tors. eta vs tors. theta energy: -94.527 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -1322.795510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.795510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.195510 (E_RNA) where: Base-Base interactions energy: -785.511 where: short stacking energy: -325.044 Base-Backbone interact. energy: -0.701 local terms energy: -325.983041 where: bonds (distance) C4'-P energy: -54.286 bonds (distance) P-C4' energy: -69.005 flat angles C4'-P-C4' energy: -72.434 flat angles P-C4'-P energy: -34.859 tors. eta vs tors. theta energy: -95.399 Dist. restrs. and SS energy: -210.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -1272.373580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.373580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.773580 (E_RNA) where: Base-Base interactions energy: -728.587 where: short stacking energy: -302.227 Base-Backbone interact. energy: -2.016 local terms energy: -313.170583 where: bonds (distance) C4'-P energy: -58.484 bonds (distance) P-C4' energy: -58.384 flat angles C4'-P-C4' energy: -57.346 flat angles P-C4'-P energy: -43.199 tors. eta vs tors. theta energy: -95.757 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -1192.342864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.342864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.542864 (E_RNA) where: Base-Base interactions energy: -670.580 where: short stacking energy: -276.388 Base-Backbone interact. energy: 0.847 local terms energy: -313.809662 where: bonds (distance) C4'-P energy: -62.965 bonds (distance) P-C4' energy: -64.636 flat angles C4'-P-C4' energy: -66.552 flat angles P-C4'-P energy: -39.512 tors. eta vs tors. theta energy: -80.145 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -1144.187644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.187644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.987644 (E_RNA) where: Base-Base interactions energy: -655.500 where: short stacking energy: -259.155 Base-Backbone interact. energy: -1.462 local terms energy: -282.025652 where: bonds (distance) C4'-P energy: -57.870 bonds (distance) P-C4' energy: -61.690 flat angles C4'-P-C4' energy: -62.878 flat angles P-C4'-P energy: -42.930 tors. eta vs tors. theta energy: -56.658 Dist. restrs. and SS energy: -205.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -1070.613804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.613804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.813804 (E_RNA) where: Base-Base interactions energy: -582.865 where: short stacking energy: -230.116 Base-Backbone interact. energy: 0.351 local terms energy: -279.299604 where: bonds (distance) C4'-P energy: -59.693 bonds (distance) P-C4' energy: -65.608 flat angles C4'-P-C4' energy: -59.290 flat angles P-C4'-P energy: -40.444 tors. eta vs tors. theta energy: -54.265 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -978.230376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.230376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.830376 (E_RNA) where: Base-Base interactions energy: -547.650 where: short stacking energy: -223.041 Base-Backbone interact. energy: 4.758 local terms energy: -249.938589 where: bonds (distance) C4'-P energy: -56.216 bonds (distance) P-C4' energy: -46.250 flat angles C4'-P-C4' energy: -60.007 flat angles P-C4'-P energy: -39.354 tors. eta vs tors. theta energy: -48.111 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1522.334754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.334754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.734754 (E_RNA) where: Base-Base interactions energy: -890.065 where: short stacking energy: -362.593 Base-Backbone interact. energy: -0.516 local terms energy: -376.153525 where: bonds (distance) C4'-P energy: -67.874 bonds (distance) P-C4' energy: -72.015 flat angles C4'-P-C4' energy: -82.069 flat angles P-C4'-P energy: -51.943 tors. eta vs tors. theta energy: -102.253 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -1435.293607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.293607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.893607 (E_RNA) where: Base-Base interactions energy: -814.464 where: short stacking energy: -330.315 Base-Backbone interact. energy: -3.270 local terms energy: -360.159616 where: bonds (distance) C4'-P energy: -71.996 bonds (distance) P-C4' energy: -68.999 flat angles C4'-P-C4' energy: -71.946 flat angles P-C4'-P energy: -46.222 tors. eta vs tors. theta energy: -100.997 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -1363.498809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.498809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.498809 (E_RNA) where: Base-Base interactions energy: -780.726 where: short stacking energy: -321.601 Base-Backbone interact. energy: -1.298 local terms energy: -338.474192 where: bonds (distance) C4'-P energy: -64.676 bonds (distance) P-C4' energy: -67.417 flat angles C4'-P-C4' energy: -67.070 flat angles P-C4'-P energy: -50.142 tors. eta vs tors. theta energy: -89.169 Dist. restrs. and SS energy: -243.000 (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: 10 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -1332.683513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.683513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.283513 (E_RNA) where: Base-Base interactions energy: -782.950 where: short stacking energy: -319.831 Base-Backbone interact. energy: 0.711 local terms energy: -338.044570 where: bonds (distance) C4'-P energy: -59.063 bonds (distance) P-C4' energy: -67.540 flat angles C4'-P-C4' energy: -71.400 flat angles P-C4'-P energy: -46.768 tors. eta vs tors. theta energy: -93.274 Dist. restrs. and SS energy: -212.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -1313.142613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.142613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.142613 (E_RNA) where: Base-Base interactions energy: -755.214 where: short stacking energy: -292.429 Base-Backbone interact. energy: -1.304 local terms energy: -313.625440 where: bonds (distance) C4'-P energy: -61.850 bonds (distance) P-C4' energy: -60.028 flat angles C4'-P-C4' energy: -69.308 flat angles P-C4'-P energy: -40.880 tors. eta vs tors. theta energy: -81.559 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -1289.727584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.727584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.127584 (E_RNA) where: Base-Base interactions energy: -759.451 where: short stacking energy: -318.025 Base-Backbone interact. energy: -1.813 local terms energy: -299.863661 where: bonds (distance) C4'-P energy: -60.692 bonds (distance) P-C4' energy: -55.452 flat angles C4'-P-C4' energy: -62.986 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -92.544 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -1187.919265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.919265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.519265 (E_RNA) where: Base-Base interactions energy: -682.356 where: short stacking energy: -277.964 Base-Backbone interact. energy: 1.819 local terms energy: -294.982612 where: bonds (distance) C4'-P energy: -52.149 bonds (distance) P-C4' energy: -64.746 flat angles C4'-P-C4' energy: -52.808 flat angles P-C4'-P energy: -49.213 tors. eta vs tors. theta energy: -76.067 Dist. restrs. and SS energy: -212.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -1149.222294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.222294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.822294 (E_RNA) where: Base-Base interactions energy: -644.623 where: short stacking energy: -267.194 Base-Backbone interact. energy: 1.354 local terms energy: -302.553891 where: bonds (distance) C4'-P energy: -47.692 bonds (distance) P-C4' energy: -66.770 flat angles C4'-P-C4' energy: -58.906 flat angles P-C4'-P energy: -51.201 tors. eta vs tors. theta energy: -77.984 Dist. restrs. and SS energy: -203.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -1084.201418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.201418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.201418 (E_RNA) where: Base-Base interactions energy: -610.617 where: short stacking energy: -247.639 Base-Backbone interact. energy: -0.731 local terms energy: -265.853300 where: bonds (distance) C4'-P energy: -46.684 bonds (distance) P-C4' energy: -49.616 flat angles C4'-P-C4' energy: -63.567 flat angles P-C4'-P energy: -36.541 tors. eta vs tors. theta energy: -69.444 Dist. restrs. and SS energy: -207.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -997.880697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.880697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.080697 (E_RNA) where: Base-Base interactions energy: -542.595 where: short stacking energy: -227.551 Base-Backbone interact. energy: -0.239 local terms energy: -273.246696 where: bonds (distance) C4'-P energy: -55.045 bonds (distance) P-C4' energy: -64.280 flat angles C4'-P-C4' energy: -56.144 flat angles P-C4'-P energy: -36.527 tors. eta vs tors. theta energy: -61.251 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1498.171213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.171213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.771213 (E_RNA) where: Base-Base interactions energy: -886.604 where: short stacking energy: -355.943 Base-Backbone interact. energy: -0.718 local terms energy: -353.449701 where: bonds (distance) C4'-P energy: -69.876 bonds (distance) P-C4' energy: -60.941 flat angles C4'-P-C4' energy: -71.347 flat angles P-C4'-P energy: -49.479 tors. eta vs tors. theta energy: -101.806 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -1426.416544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.416544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.816544 (E_RNA) where: Base-Base interactions energy: -823.613 where: short stacking energy: -340.780 Base-Backbone interact. energy: 0.666 local terms energy: -347.869739 where: bonds (distance) C4'-P energy: -61.416 bonds (distance) P-C4' energy: -66.433 flat angles C4'-P-C4' energy: -74.392 flat angles P-C4'-P energy: -43.965 tors. eta vs tors. theta energy: -101.663 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -1349.223301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.223301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.423301 (E_RNA) where: Base-Base interactions energy: -780.585 where: short stacking energy: -317.676 Base-Backbone interact. energy: -1.057 local terms energy: -331.781826 where: bonds (distance) C4'-P energy: -70.334 bonds (distance) P-C4' energy: -64.418 flat angles C4'-P-C4' energy: -68.802 flat angles P-C4'-P energy: -42.354 tors. eta vs tors. theta energy: -85.874 Dist. restrs. and SS energy: -235.800 (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: 10 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -1339.544643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.544643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.744643 (E_RNA) where: Base-Base interactions energy: -782.091 where: short stacking energy: -320.077 Base-Backbone interact. energy: -1.327 local terms energy: -329.327120 where: bonds (distance) C4'-P energy: -66.402 bonds (distance) P-C4' energy: -57.615 flat angles C4'-P-C4' energy: -66.293 flat angles P-C4'-P energy: -50.698 tors. eta vs tors. theta energy: -88.318 Dist. restrs. and SS energy: -226.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -1316.934352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.934352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.134352 (E_RNA) where: Base-Base interactions energy: -756.661 where: short stacking energy: -306.419 Base-Backbone interact. energy: 3.560 local terms energy: -319.033191 where: bonds (distance) C4'-P energy: -57.856 bonds (distance) P-C4' energy: -65.223 flat angles C4'-P-C4' energy: -69.690 flat angles P-C4'-P energy: -45.380 tors. eta vs tors. theta energy: -80.884 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -1240.916483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.916483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.516483 (E_RNA) where: Base-Base interactions energy: -705.455 where: short stacking energy: -304.929 Base-Backbone interact. energy: -2.539 local terms energy: -311.522446 where: bonds (distance) C4'-P energy: -54.578 bonds (distance) P-C4' energy: -56.808 flat angles C4'-P-C4' energy: -72.993 flat angles P-C4'-P energy: -46.421 tors. eta vs tors. theta energy: -80.723 Dist. restrs. and SS energy: -221.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -1183.461235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.461235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.661235 (E_RNA) where: Base-Base interactions energy: -687.539 where: short stacking energy: -291.330 Base-Backbone interact. energy: 0.588 local terms energy: -287.710760 where: bonds (distance) C4'-P energy: -47.291 bonds (distance) P-C4' energy: -59.291 flat angles C4'-P-C4' energy: -72.275 flat angles P-C4'-P energy: -37.745 tors. eta vs tors. theta energy: -71.109 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -1160.615302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.615302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.415302 (E_RNA) where: Base-Base interactions energy: -677.017 where: short stacking energy: -268.532 Base-Backbone interact. energy: 0.139 local terms energy: -269.537331 where: bonds (distance) C4'-P energy: -51.455 bonds (distance) P-C4' energy: -59.861 flat angles C4'-P-C4' energy: -49.138 flat angles P-C4'-P energy: -36.226 tors. eta vs tors. theta energy: -72.858 Dist. restrs. and SS energy: -214.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -1191.190370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.190370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.990370 (E_RNA) where: Base-Base interactions energy: -673.649 where: short stacking energy: -261.535 Base-Backbone interact. energy: 0.581 local terms energy: -276.921524 where: bonds (distance) C4'-P energy: -52.296 bonds (distance) P-C4' energy: -50.603 flat angles C4'-P-C4' energy: -66.473 flat angles P-C4'-P energy: -41.377 tors. eta vs tors. theta energy: -66.172 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -992.955364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.955364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.155364 (E_RNA) where: Base-Base interactions energy: -556.104 where: short stacking energy: -225.021 Base-Backbone interact. energy: -1.513 local terms energy: -253.537989 where: bonds (distance) C4'-P energy: -55.114 bonds (distance) P-C4' energy: -53.817 flat angles C4'-P-C4' energy: -60.099 flat angles P-C4'-P energy: -32.673 tors. eta vs tors. theta energy: -51.834 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1506.784459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.784459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.584459 (E_RNA) where: Base-Base interactions energy: -882.445 where: short stacking energy: -368.452 Base-Backbone interact. energy: -0.641 local terms energy: -364.498792 where: bonds (distance) C4'-P energy: -64.304 bonds (distance) P-C4' energy: -67.539 flat angles C4'-P-C4' energy: -72.996 flat angles P-C4'-P energy: -53.031 tors. eta vs tors. theta energy: -106.630 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -1428.836531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.836531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.636531 (E_RNA) where: Base-Base interactions energy: -822.498 where: short stacking energy: -340.194 Base-Backbone interact. energy: -0.344 local terms energy: -346.794171 where: bonds (distance) C4'-P energy: -60.955 bonds (distance) P-C4' energy: -62.962 flat angles C4'-P-C4' energy: -75.339 flat angles P-C4'-P energy: -54.984 tors. eta vs tors. theta energy: -92.554 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -1324.450342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.450342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.650342 (E_RNA) where: Base-Base interactions energy: -747.457 where: short stacking energy: -305.354 Base-Backbone interact. energy: -0.696 local terms energy: -331.497303 where: bonds (distance) C4'-P energy: -57.730 bonds (distance) P-C4' energy: -59.914 flat angles C4'-P-C4' energy: -70.652 flat angles P-C4'-P energy: -51.838 tors. eta vs tors. theta energy: -91.364 Dist. restrs. and SS energy: -244.800 (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: 10 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -1341.483214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.483214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.883214 (E_RNA) where: Base-Base interactions energy: -781.831 where: short stacking energy: -315.908 Base-Backbone interact. energy: -2.490 local terms energy: -328.562107 where: bonds (distance) C4'-P energy: -58.940 bonds (distance) P-C4' energy: -64.560 flat angles C4'-P-C4' energy: -57.534 flat angles P-C4'-P energy: -48.407 tors. eta vs tors. theta energy: -99.122 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -1319.863041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.863041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.863041 (E_RNA) where: Base-Base interactions energy: -761.701 where: short stacking energy: -309.096 Base-Backbone interact. energy: 2.723 local terms energy: -317.885617 where: bonds (distance) C4'-P energy: -58.897 bonds (distance) P-C4' energy: -62.060 flat angles C4'-P-C4' energy: -72.523 flat angles P-C4'-P energy: -44.413 tors. eta vs tors. theta energy: -79.993 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -1275.769074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.769074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.969074 (E_RNA) where: Base-Base interactions energy: -715.213 where: short stacking energy: -296.491 Base-Backbone interact. energy: 0.364 local terms energy: -334.119833 where: bonds (distance) C4'-P energy: -59.501 bonds (distance) P-C4' energy: -61.868 flat angles C4'-P-C4' energy: -75.747 flat angles P-C4'-P energy: -50.154 tors. eta vs tors. theta energy: -86.850 Dist. restrs. and SS energy: -226.800 (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: 51 Temperature: 1.200000 Total energy: -1154.656795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.656795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.056795 (E_RNA) where: Base-Base interactions energy: -643.184 where: short stacking energy: -266.980 Base-Backbone interact. energy: -1.805 local terms energy: -299.068614 where: bonds (distance) C4'-P energy: -53.514 bonds (distance) P-C4' energy: -62.780 flat angles C4'-P-C4' energy: -65.635 flat angles P-C4'-P energy: -45.912 tors. eta vs tors. theta energy: -71.227 Dist. restrs. and SS energy: -210.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -1250.882083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.882083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.682083 (E_RNA) where: Base-Base interactions energy: -722.132 where: short stacking energy: -292.568 Base-Backbone interact. energy: -0.806 local terms energy: -277.743086 where: bonds (distance) C4'-P energy: -44.904 bonds (distance) P-C4' energy: -56.930 flat angles C4'-P-C4' energy: -60.102 flat angles P-C4'-P energy: -36.659 tors. eta vs tors. theta energy: -79.148 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -1131.356712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.356712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.756712 (E_RNA) where: Base-Base interactions energy: -635.086 where: short stacking energy: -257.743 Base-Backbone interact. energy: 2.652 local terms energy: -288.322735 where: bonds (distance) C4'-P energy: -60.145 bonds (distance) P-C4' energy: -63.874 flat angles C4'-P-C4' energy: -50.946 flat angles P-C4'-P energy: -43.515 tors. eta vs tors. theta energy: -69.842 Dist. restrs. and SS energy: -210.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -969.651379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.651379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.451379 (E_RNA) where: Base-Base interactions energy: -543.927 where: short stacking energy: -226.728 Base-Backbone interact. energy: 1.081 local terms energy: -239.605106 where: bonds (distance) C4'-P energy: -43.006 bonds (distance) P-C4' energy: -49.456 flat angles C4'-P-C4' energy: -57.769 flat angles P-C4'-P energy: -28.123 tors. eta vs tors. theta energy: -61.252 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1521.918964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.918964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.518964 (E_RNA) where: Base-Base interactions energy: -888.354 where: short stacking energy: -360.225 Base-Backbone interact. energy: -1.858 local terms energy: -374.307665 where: bonds (distance) C4'-P energy: -70.229 bonds (distance) P-C4' energy: -67.541 flat angles C4'-P-C4' energy: -73.328 flat angles P-C4'-P energy: -61.814 tors. eta vs tors. theta energy: -101.395 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1431.488117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.488117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.088117 (E_RNA) where: Base-Base interactions energy: -831.525 where: short stacking energy: -330.173 Base-Backbone interact. energy: -1.572 local terms energy: -340.991162 where: bonds (distance) C4'-P energy: -60.418 bonds (distance) P-C4' energy: -67.525 flat angles C4'-P-C4' energy: -73.157 flat angles P-C4'-P energy: -49.670 tors. eta vs tors. theta energy: -90.222 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -1412.658353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.658353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.258353 (E_RNA) where: Base-Base interactions energy: -831.645 where: short stacking energy: -333.715 Base-Backbone interact. energy: 1.872 local terms energy: -352.485774 where: bonds (distance) C4'-P energy: -72.035 bonds (distance) P-C4' energy: -63.856 flat angles C4'-P-C4' energy: -76.086 flat angles P-C4'-P energy: -48.864 tors. eta vs tors. theta energy: -91.644 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -1332.437124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.437124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.237124 (E_RNA) where: Base-Base interactions energy: -784.157 where: short stacking energy: -326.988 Base-Backbone interact. energy: -0.416 local terms energy: -315.663948 where: bonds (distance) C4'-P energy: -41.241 bonds (distance) P-C4' energy: -65.774 flat angles C4'-P-C4' energy: -73.582 flat angles P-C4'-P energy: -44.769 tors. eta vs tors. theta energy: -90.298 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -1356.316107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.316107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.316107 (E_RNA) where: Base-Base interactions energy: -781.435 where: short stacking energy: -312.043 Base-Backbone interact. energy: 2.385 local terms energy: -325.265846 where: bonds (distance) C4'-P energy: -69.497 bonds (distance) P-C4' energy: -63.495 flat angles C4'-P-C4' energy: -60.233 flat angles P-C4'-P energy: -44.840 tors. eta vs tors. theta energy: -87.202 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -1274.088508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.088508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.488508 (E_RNA) where: Base-Base interactions energy: -703.895 where: short stacking energy: -294.836 Base-Backbone interact. energy: -0.223 local terms energy: -341.370659 where: bonds (distance) C4'-P energy: -61.741 bonds (distance) P-C4' energy: -67.165 flat angles C4'-P-C4' energy: -70.951 flat angles P-C4'-P energy: -55.691 tors. eta vs tors. theta energy: -85.824 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -1290.387375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.387375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.187375 (E_RNA) where: Base-Base interactions energy: -762.578 where: short stacking energy: -304.341 Base-Backbone interact. energy: 1.267 local terms energy: -278.875850 where: bonds (distance) C4'-P energy: -53.181 bonds (distance) P-C4' energy: -39.624 flat angles C4'-P-C4' energy: -58.966 flat angles P-C4'-P energy: -45.145 tors. eta vs tors. theta energy: -81.960 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -1185.171658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.171658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.371658 (E_RNA) where: Base-Base interactions energy: -680.890 where: short stacking energy: -283.618 Base-Backbone interact. energy: 0.112 local terms energy: -295.594083 where: bonds (distance) C4'-P energy: -57.082 bonds (distance) P-C4' energy: -49.938 flat angles C4'-P-C4' energy: -68.735 flat angles P-C4'-P energy: -42.180 tors. eta vs tors. theta energy: -77.659 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -1134.961315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.961315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.961315 (E_RNA) where: Base-Base interactions energy: -636.927 where: short stacking energy: -261.663 Base-Backbone interact. energy: 2.021 local terms energy: -284.054854 where: bonds (distance) C4'-P energy: -61.893 bonds (distance) P-C4' energy: -54.948 flat angles C4'-P-C4' energy: -48.695 flat angles P-C4'-P energy: -44.111 tors. eta vs tors. theta energy: -74.407 Dist. restrs. and SS energy: -216.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -974.432444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.432444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.632444 (E_RNA) where: Base-Base interactions energy: -550.129 where: short stacking energy: -230.075 Base-Backbone interact. energy: -0.411 local terms energy: -242.091920 where: bonds (distance) C4'-P energy: -35.192 bonds (distance) P-C4' energy: -60.816 flat angles C4'-P-C4' energy: -58.736 flat angles P-C4'-P energy: -36.161 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1509.122408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.122408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.722408 (E_RNA) where: Base-Base interactions energy: -881.037 where: short stacking energy: -351.530 Base-Backbone interact. energy: -0.684 local terms energy: -370.000696 where: bonds (distance) C4'-P energy: -66.805 bonds (distance) P-C4' energy: -69.859 flat angles C4'-P-C4' energy: -78.629 flat angles P-C4'-P energy: -47.800 tors. eta vs tors. theta energy: -106.908 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1430.680155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.680155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.680155 (E_RNA) where: Base-Base interactions energy: -838.226 where: short stacking energy: -344.330 Base-Backbone interact. energy: -2.505 local terms energy: -355.949226 where: bonds (distance) C4'-P energy: -63.710 bonds (distance) P-C4' energy: -65.728 flat angles C4'-P-C4' energy: -78.367 flat angles P-C4'-P energy: -50.572 tors. eta vs tors. theta energy: -97.572 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -1392.340529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.340529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.540529 (E_RNA) where: Base-Base interactions energy: -811.774 where: short stacking energy: -316.182 Base-Backbone interact. energy: -2.107 local terms energy: -324.659164 where: bonds (distance) C4'-P energy: -71.660 bonds (distance) P-C4' energy: -61.561 flat angles C4'-P-C4' energy: -62.953 flat angles P-C4'-P energy: -38.585 tors. eta vs tors. theta energy: -89.901 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -1377.261220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.261220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.061220 (E_RNA) where: Base-Base interactions energy: -800.705 where: short stacking energy: -328.093 Base-Backbone interact. energy: 2.983 local terms energy: -329.338797 where: bonds (distance) C4'-P energy: -63.620 bonds (distance) P-C4' energy: -59.274 flat angles C4'-P-C4' energy: -71.288 flat angles P-C4'-P energy: -41.607 tors. eta vs tors. theta energy: -93.551 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -1284.080935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.080935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.880935 (E_RNA) where: Base-Base interactions energy: -721.985 where: short stacking energy: -289.296 Base-Backbone interact. energy: -2.238 local terms energy: -318.657727 where: bonds (distance) C4'-P energy: -58.004 bonds (distance) P-C4' energy: -61.147 flat angles C4'-P-C4' energy: -71.412 flat angles P-C4'-P energy: -42.127 tors. eta vs tors. theta energy: -85.968 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -1296.804274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.804274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.804274 (E_RNA) where: Base-Base interactions energy: -719.050 where: short stacking energy: -281.932 Base-Backbone interact. energy: -1.033 local terms energy: -324.722013 where: bonds (distance) C4'-P energy: -68.106 bonds (distance) P-C4' energy: -59.634 flat angles C4'-P-C4' energy: -77.372 flat angles P-C4'-P energy: -37.519 tors. eta vs tors. theta energy: -82.091 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -1226.005696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.005696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.005696 (E_RNA) where: Base-Base interactions energy: -689.060 where: short stacking energy: -275.886 Base-Backbone interact. energy: 0.809 local terms energy: -312.754943 where: bonds (distance) C4'-P energy: -63.746 bonds (distance) P-C4' energy: -59.881 flat angles C4'-P-C4' energy: -71.239 flat angles P-C4'-P energy: -39.340 tors. eta vs tors. theta energy: -78.548 Dist. restrs. and SS energy: -225.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -1193.869280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.869280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.869280 (E_RNA) where: Base-Base interactions energy: -674.465 where: short stacking energy: -278.686 Base-Backbone interact. energy: 0.730 local terms energy: -304.134146 where: bonds (distance) C4'-P energy: -58.480 bonds (distance) P-C4' energy: -53.227 flat angles C4'-P-C4' energy: -69.436 flat angles P-C4'-P energy: -49.832 tors. eta vs tors. theta energy: -73.159 Dist. restrs. and SS energy: -216.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -1134.996719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.996719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.596719 (E_RNA) where: Base-Base interactions energy: -655.948 where: short stacking energy: -279.064 Base-Backbone interact. energy: -1.654 local terms energy: -273.993909 where: bonds (distance) C4'-P energy: -39.421 bonds (distance) P-C4' energy: -44.724 flat angles C4'-P-C4' energy: -64.942 flat angles P-C4'-P energy: -51.895 tors. eta vs tors. theta energy: -73.011 Dist. restrs. and SS energy: -203.400 (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: 53 Temperature: 1.350000 Total energy: -959.490613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.490613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.690613 (E_RNA) where: Base-Base interactions energy: -521.250 where: short stacking energy: -228.514 Base-Backbone interact. energy: -2.967 local terms energy: -253.473400 where: bonds (distance) C4'-P energy: -46.472 bonds (distance) P-C4' energy: -63.252 flat angles C4'-P-C4' energy: -62.456 flat angles P-C4'-P energy: -35.548 tors. eta vs tors. theta energy: -45.745 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1505.300119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.300119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.900119 (E_RNA) where: Base-Base interactions energy: -894.418 where: short stacking energy: -358.674 Base-Backbone interact. energy: 0.390 local terms energy: -353.872446 where: bonds (distance) C4'-P energy: -66.754 bonds (distance) P-C4' energy: -65.082 flat angles C4'-P-C4' energy: -78.509 flat angles P-C4'-P energy: -43.768 tors. eta vs tors. theta energy: -99.759 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1430.757593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.757593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.757593 (E_RNA) where: Base-Base interactions energy: -835.670 where: short stacking energy: -334.374 Base-Backbone interact. energy: -2.188 local terms energy: -358.899391 where: bonds (distance) C4'-P energy: -66.986 bonds (distance) P-C4' energy: -69.104 flat angles C4'-P-C4' energy: -76.950 flat angles P-C4'-P energy: -42.732 tors. eta vs tors. theta energy: -103.128 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -1395.473152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.473152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.673152 (E_RNA) where: Base-Base interactions energy: -800.195 where: short stacking energy: -325.273 Base-Backbone interact. energy: -1.566 local terms energy: -339.912066 where: bonds (distance) C4'-P energy: -54.701 bonds (distance) P-C4' energy: -71.625 flat angles C4'-P-C4' energy: -73.857 flat angles P-C4'-P energy: -46.838 tors. eta vs tors. theta energy: -92.891 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -1376.342060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.342060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.142060 (E_RNA) where: Base-Base interactions energy: -790.412 where: short stacking energy: -328.474 Base-Backbone interact. energy: -0.421 local terms energy: -335.308751 where: bonds (distance) C4'-P energy: -51.274 bonds (distance) P-C4' energy: -68.517 flat angles C4'-P-C4' energy: -72.397 flat angles P-C4'-P energy: -50.087 tors. eta vs tors. theta energy: -93.034 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -1293.865071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.865071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.065071 (E_RNA) where: Base-Base interactions energy: -739.949 where: short stacking energy: -309.140 Base-Backbone interact. energy: -2.764 local terms energy: -315.352435 where: bonds (distance) C4'-P energy: -62.954 bonds (distance) P-C4' energy: -62.809 flat angles C4'-P-C4' energy: -58.074 flat angles P-C4'-P energy: -40.951 tors. eta vs tors. theta energy: -90.565 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -1286.053879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.053879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.053879 (E_RNA) where: Base-Base interactions energy: -713.341 where: short stacking energy: -283.165 Base-Backbone interact. energy: -0.460 local terms energy: -329.252182 where: bonds (distance) C4'-P energy: -62.484 bonds (distance) P-C4' energy: -62.373 flat angles C4'-P-C4' energy: -73.967 flat angles P-C4'-P energy: -40.565 tors. eta vs tors. theta energy: -89.863 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -1238.327252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.327252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.327252 (E_RNA) where: Base-Base interactions energy: -713.199 where: short stacking energy: -292.289 Base-Backbone interact. energy: -1.080 local terms energy: -290.048248 where: bonds (distance) C4'-P energy: -42.123 bonds (distance) P-C4' energy: -57.722 flat angles C4'-P-C4' energy: -72.632 flat angles P-C4'-P energy: -32.911 tors. eta vs tors. theta energy: -84.660 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -1202.397733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.397733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.797733 (E_RNA) where: Base-Base interactions energy: -686.267 where: short stacking energy: -272.640 Base-Backbone interact. energy: -1.574 local terms energy: -285.957080 where: bonds (distance) C4'-P energy: -47.078 bonds (distance) P-C4' energy: -65.026 flat angles C4'-P-C4' energy: -60.845 flat angles P-C4'-P energy: -32.986 tors. eta vs tors. theta energy: -80.022 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -1110.878183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.878183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.478183 (E_RNA) where: Base-Base interactions energy: -625.843 where: short stacking energy: -243.058 Base-Backbone interact. energy: -0.592 local terms energy: -272.043941 where: bonds (distance) C4'-P energy: -41.867 bonds (distance) P-C4' energy: -59.700 flat angles C4'-P-C4' energy: -67.426 flat angles P-C4'-P energy: -38.685 tors. eta vs tors. theta energy: -64.365 Dist. restrs. and SS energy: -212.400 (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: 54 Temperature: 1.350000 Total energy: -972.733081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.733081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.333081 (E_RNA) where: Base-Base interactions energy: -551.602 where: short stacking energy: -214.724 Base-Backbone interact. energy: -2.251 local terms energy: -242.479599 where: bonds (distance) C4'-P energy: -57.172 bonds (distance) P-C4' energy: -48.710 flat angles C4'-P-C4' energy: -50.051 flat angles P-C4'-P energy: -36.942 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1514.473513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.473513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.873513 (E_RNA) where: Base-Base interactions energy: -903.841 where: short stacking energy: -357.314 Base-Backbone interact. energy: -1.789 local terms energy: -353.243580 where: bonds (distance) C4'-P energy: -68.984 bonds (distance) P-C4' energy: -66.005 flat angles C4'-P-C4' energy: -69.662 flat angles P-C4'-P energy: -49.118 tors. eta vs tors. theta energy: -99.474 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1440.395996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.395996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.795996 (E_RNA) where: Base-Base interactions energy: -848.972 where: short stacking energy: -353.009 Base-Backbone interact. energy: -1.352 local terms energy: -334.471741 where: bonds (distance) C4'-P energy: -64.154 bonds (distance) P-C4' energy: -68.240 flat angles C4'-P-C4' energy: -65.873 flat angles P-C4'-P energy: -38.596 tors. eta vs tors. theta energy: -97.608 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -1443.723702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.723702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.323702 (E_RNA) where: Base-Base interactions energy: -835.694 where: short stacking energy: -346.194 Base-Backbone interact. energy: -0.876 local terms energy: -367.753608 where: bonds (distance) C4'-P energy: -65.962 bonds (distance) P-C4' energy: -71.897 flat angles C4'-P-C4' energy: -80.311 flat angles P-C4'-P energy: -49.285 tors. eta vs tors. theta energy: -100.299 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -1360.682237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.682237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.282237 (E_RNA) where: Base-Base interactions energy: -781.935 where: short stacking energy: -313.064 Base-Backbone interact. energy: 3.045 local terms energy: -333.392192 where: bonds (distance) C4'-P energy: -53.811 bonds (distance) P-C4' energy: -68.497 flat angles C4'-P-C4' energy: -71.268 flat angles P-C4'-P energy: -48.471 tors. eta vs tors. theta energy: -91.345 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -1297.578255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.578255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.378255 (E_RNA) where: Base-Base interactions energy: -745.819 where: short stacking energy: -309.405 Base-Backbone interact. energy: -1.221 local terms energy: -318.337921 where: bonds (distance) C4'-P energy: -50.538 bonds (distance) P-C4' energy: -64.858 flat angles C4'-P-C4' energy: -73.178 flat angles P-C4'-P energy: -39.310 tors. eta vs tors. theta energy: -90.455 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -1299.506203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.506203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.506203 (E_RNA) where: Base-Base interactions energy: -738.815 where: short stacking energy: -310.871 Base-Backbone interact. energy: -0.571 local terms energy: -317.120378 where: bonds (distance) C4'-P energy: -65.978 bonds (distance) P-C4' energy: -65.680 flat angles C4'-P-C4' energy: -71.961 flat angles P-C4'-P energy: -37.665 tors. eta vs tors. theta energy: -75.836 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -1225.801703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.801703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.801703 (E_RNA) where: Base-Base interactions energy: -705.323 where: short stacking energy: -286.760 Base-Backbone interact. energy: -0.709 local terms energy: -285.769627 where: bonds (distance) C4'-P energy: -46.168 bonds (distance) P-C4' energy: -59.748 flat angles C4'-P-C4' energy: -68.607 flat angles P-C4'-P energy: -39.401 tors. eta vs tors. theta energy: -71.846 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -1272.544124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.544124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.144124 (E_RNA) where: Base-Base interactions energy: -730.486 where: short stacking energy: -285.715 Base-Backbone interact. energy: -1.335 local terms energy: -292.323095 where: bonds (distance) C4'-P energy: -54.293 bonds (distance) P-C4' energy: -58.217 flat angles C4'-P-C4' energy: -69.027 flat angles P-C4'-P energy: -31.352 tors. eta vs tors. theta energy: -79.434 Dist. restrs. and SS energy: -248.400 (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: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -1126.538195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.538195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.138195 (E_RNA) where: Base-Base interactions energy: -651.860 where: short stacking energy: -276.912 Base-Backbone interact. energy: 2.419 local terms energy: -264.696677 where: bonds (distance) C4'-P energy: -67.521 bonds (distance) P-C4' energy: -36.788 flat angles C4'-P-C4' energy: -55.930 flat angles P-C4'-P energy: -31.290 tors. eta vs tors. theta energy: -73.167 Dist. restrs. and SS energy: -212.400 (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: 55 Temperature: 1.350000 Total energy: -977.208813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.208813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.408813 (E_RNA) where: Base-Base interactions energy: -560.744 where: short stacking energy: -226.479 Base-Backbone interact. energy: -1.319 local terms energy: -233.345490 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -58.621 flat angles C4'-P-C4' energy: -53.756 flat angles P-C4'-P energy: -32.313 tors. eta vs tors. theta energy: -60.521 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1516.479044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.479044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.279044 (E_RNA) where: Base-Base interactions energy: -870.590 where: short stacking energy: -351.868 Base-Backbone interact. energy: -0.543 local terms energy: -386.146279 where: bonds (distance) C4'-P energy: -66.167 bonds (distance) P-C4' energy: -70.781 flat angles C4'-P-C4' energy: -80.961 flat angles P-C4'-P energy: -56.737 tors. eta vs tors. theta energy: -111.500 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -1461.399136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.399136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.999136 (E_RNA) where: Base-Base interactions energy: -851.894 where: short stacking energy: -341.631 Base-Backbone interact. energy: 1.604 local terms energy: -353.709150 where: bonds (distance) C4'-P energy: -58.484 bonds (distance) P-C4' energy: -71.486 flat angles C4'-P-C4' energy: -68.194 flat angles P-C4'-P energy: -58.579 tors. eta vs tors. theta energy: -96.966 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -1439.991545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.991545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.191545 (E_RNA) where: Base-Base interactions energy: -836.503 where: short stacking energy: -338.503 Base-Backbone interact. energy: -0.840 local terms energy: -357.848383 where: bonds (distance) C4'-P energy: -64.879 bonds (distance) P-C4' energy: -69.491 flat angles C4'-P-C4' energy: -76.988 flat angles P-C4'-P energy: -47.329 tors. eta vs tors. theta energy: -99.161 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -1381.960429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.960429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.760429 (E_RNA) where: Base-Base interactions energy: -780.959 where: short stacking energy: -323.851 Base-Backbone interact. energy: 0.559 local terms energy: -360.361021 where: bonds (distance) C4'-P energy: -66.285 bonds (distance) P-C4' energy: -68.599 flat angles C4'-P-C4' energy: -77.121 flat angles P-C4'-P energy: -51.439 tors. eta vs tors. theta energy: -96.918 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -1334.421764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.421764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.821764 (E_RNA) where: Base-Base interactions energy: -761.562 where: short stacking energy: -307.328 Base-Backbone interact. energy: 1.594 local terms energy: -318.853937 where: bonds (distance) C4'-P energy: -50.063 bonds (distance) P-C4' energy: -69.903 flat angles C4'-P-C4' energy: -71.135 flat angles P-C4'-P energy: -47.441 tors. eta vs tors. theta energy: -80.312 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -1278.832390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.832390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.432390 (E_RNA) where: Base-Base interactions energy: -725.062 where: short stacking energy: -294.829 Base-Backbone interact. energy: -0.560 local terms energy: -322.811124 where: bonds (distance) C4'-P energy: -62.115 bonds (distance) P-C4' energy: -61.495 flat angles C4'-P-C4' energy: -70.105 flat angles P-C4'-P energy: -43.346 tors. eta vs tors. theta energy: -85.751 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -1210.636581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.636581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.836581 (E_RNA) where: Base-Base interactions energy: -675.641 where: short stacking energy: -276.986 Base-Backbone interact. energy: -1.500 local terms energy: -306.695964 where: bonds (distance) C4'-P energy: -45.914 bonds (distance) P-C4' energy: -65.837 flat angles C4'-P-C4' energy: -66.185 flat angles P-C4'-P energy: -52.392 tors. eta vs tors. theta energy: -76.367 Dist. restrs. and SS energy: -226.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -1259.792464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.792464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.992464 (E_RNA) where: Base-Base interactions energy: -734.759 where: short stacking energy: -300.622 Base-Backbone interact. energy: -0.478 local terms energy: -279.755043 where: bonds (distance) C4'-P energy: -45.285 bonds (distance) P-C4' energy: -51.349 flat angles C4'-P-C4' energy: -67.628 flat angles P-C4'-P energy: -38.476 tors. eta vs tors. theta energy: -77.017 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -1116.179469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.179469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.379469 (E_RNA) where: Base-Base interactions energy: -627.611 where: short stacking energy: -251.673 Base-Backbone interact. energy: -1.777 local terms energy: -268.992047 where: bonds (distance) C4'-P energy: -52.592 bonds (distance) P-C4' energy: -49.364 flat angles C4'-P-C4' energy: -53.554 flat angles P-C4'-P energy: -51.160 tors. eta vs tors. theta energy: -62.322 Dist. restrs. and SS energy: -217.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -995.256387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.256387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.656387 (E_RNA) where: Base-Base interactions energy: -544.692 where: short stacking energy: -220.161 Base-Backbone interact. energy: 1.563 local terms energy: -268.526991 where: bonds (distance) C4'-P energy: -48.412 bonds (distance) P-C4' energy: -73.488 flat angles C4'-P-C4' energy: -58.168 flat angles P-C4'-P energy: -32.756 tors. eta vs tors. theta energy: -55.704 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1512.544775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.544775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.944775 (E_RNA) where: Base-Base interactions energy: -891.334 where: short stacking energy: -365.726 Base-Backbone interact. energy: -0.309 local terms energy: -365.301322 where: bonds (distance) C4'-P energy: -60.311 bonds (distance) P-C4' energy: -67.670 flat angles C4'-P-C4' energy: -76.555 flat angles P-C4'-P energy: -47.456 tors. eta vs tors. theta energy: -113.309 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -1440.038678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.038678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.238678 (E_RNA) where: Base-Base interactions energy: -862.587 where: short stacking energy: -352.704 Base-Backbone interact. energy: -1.017 local terms energy: -340.634357 where: bonds (distance) C4'-P energy: -54.707 bonds (distance) P-C4' energy: -71.143 flat angles C4'-P-C4' energy: -62.521 flat angles P-C4'-P energy: -46.700 tors. eta vs tors. theta energy: -105.564 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -1434.240905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.240905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.640905 (E_RNA) where: Base-Base interactions energy: -854.418 where: short stacking energy: -327.318 Base-Backbone interact. energy: -2.462 local terms energy: -321.760988 where: bonds (distance) C4'-P energy: -55.571 bonds (distance) P-C4' energy: -63.467 flat angles C4'-P-C4' energy: -63.985 flat angles P-C4'-P energy: -46.785 tors. eta vs tors. theta energy: -91.952 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -1376.165116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.165116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.765116 (E_RNA) where: Base-Base interactions energy: -805.767 where: short stacking energy: -335.293 Base-Backbone interact. energy: -1.969 local terms energy: -320.029071 where: bonds (distance) C4'-P energy: -48.975 bonds (distance) P-C4' energy: -68.627 flat angles C4'-P-C4' energy: -76.973 flat angles P-C4'-P energy: -37.409 tors. eta vs tors. theta energy: -88.044 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -1314.777977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.777977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.377977 (E_RNA) where: Base-Base interactions energy: -747.740 where: short stacking energy: -297.992 Base-Backbone interact. energy: -0.431 local terms energy: -327.207365 where: bonds (distance) C4'-P energy: -69.232 bonds (distance) P-C4' energy: -70.467 flat angles C4'-P-C4' energy: -64.360 flat angles P-C4'-P energy: -42.825 tors. eta vs tors. theta energy: -80.323 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -1292.689381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.689381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.489381 (E_RNA) where: Base-Base interactions energy: -732.274 where: short stacking energy: -305.205 Base-Backbone interact. energy: -2.400 local terms energy: -316.815296 where: bonds (distance) C4'-P energy: -57.728 bonds (distance) P-C4' energy: -63.346 flat angles C4'-P-C4' energy: -74.358 flat angles P-C4'-P energy: -41.102 tors. eta vs tors. theta energy: -80.282 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -1257.644170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.644170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.444170 (E_RNA) where: Base-Base interactions energy: -721.605 where: short stacking energy: -302.153 Base-Backbone interact. energy: 3.331 local terms energy: -307.169968 where: bonds (distance) C4'-P energy: -49.232 bonds (distance) P-C4' energy: -49.271 flat angles C4'-P-C4' energy: -77.157 flat angles P-C4'-P energy: -39.640 tors. eta vs tors. theta energy: -91.870 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -1288.731347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.731347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.531347 (E_RNA) where: Base-Base interactions energy: -712.165 where: short stacking energy: -281.848 Base-Backbone interact. energy: -2.761 local terms energy: -314.605682 where: bonds (distance) C4'-P energy: -66.274 bonds (distance) P-C4' energy: -64.646 flat angles C4'-P-C4' energy: -65.065 flat angles P-C4'-P energy: -36.451 tors. eta vs tors. theta energy: -82.169 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -1115.581418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.581418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.581418 (E_RNA) where: Base-Base interactions energy: -616.807 where: short stacking energy: -223.803 Base-Backbone interact. energy: -0.569 local terms energy: -273.205854 where: bonds (distance) C4'-P energy: -46.885 bonds (distance) P-C4' energy: -62.541 flat angles C4'-P-C4' energy: -63.250 flat angles P-C4'-P energy: -40.177 tors. eta vs tors. theta energy: -60.352 Dist. restrs. and SS energy: -225.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -1005.421515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.421515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.821515 (E_RNA) where: Base-Base interactions energy: -577.224 where: short stacking energy: -236.848 Base-Backbone interact. energy: -0.805 local terms energy: -243.792871 where: bonds (distance) C4'-P energy: -49.125 bonds (distance) P-C4' energy: -59.154 flat angles C4'-P-C4' energy: -55.938 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -53.202 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1496.621225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.621225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.021225 (E_RNA) where: Base-Base interactions energy: -882.251 where: short stacking energy: -357.088 Base-Backbone interact. energy: -0.593 local terms energy: -358.177586 where: bonds (distance) C4'-P energy: -62.845 bonds (distance) P-C4' energy: -70.763 flat angles C4'-P-C4' energy: -67.828 flat angles P-C4'-P energy: -51.861 tors. eta vs tors. theta energy: -104.881 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -1462.980235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.980235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.780235 (E_RNA) where: Base-Base interactions energy: -849.258 where: short stacking energy: -352.227 Base-Backbone interact. energy: -0.746 local terms energy: -371.776711 where: bonds (distance) C4'-P energy: -64.363 bonds (distance) P-C4' energy: -65.305 flat angles C4'-P-C4' energy: -79.796 flat angles P-C4'-P energy: -55.806 tors. eta vs tors. theta energy: -106.505 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -1386.088638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.088638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.688638 (E_RNA) where: Base-Base interactions energy: -800.804 where: short stacking energy: -330.008 Base-Backbone interact. energy: -2.183 local terms energy: -334.701718 where: bonds (distance) C4'-P energy: -69.850 bonds (distance) P-C4' energy: -60.456 flat angles C4'-P-C4' energy: -68.346 flat angles P-C4'-P energy: -47.122 tors. eta vs tors. theta energy: -88.928 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -1424.181145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.181145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.381145 (E_RNA) where: Base-Base interactions energy: -845.693 where: short stacking energy: -333.711 Base-Backbone interact. energy: 0.641 local terms energy: -325.328698 where: bonds (distance) C4'-P energy: -61.559 bonds (distance) P-C4' energy: -56.030 flat angles C4'-P-C4' energy: -64.340 flat angles P-C4'-P energy: -49.637 tors. eta vs tors. theta energy: -93.763 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -1299.669211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.669211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.069211 (E_RNA) where: Base-Base interactions energy: -728.755 where: short stacking energy: -294.534 Base-Backbone interact. energy: -2.260 local terms energy: -313.054583 where: bonds (distance) C4'-P energy: -55.505 bonds (distance) P-C4' energy: -67.552 flat angles C4'-P-C4' energy: -70.031 flat angles P-C4'-P energy: -34.848 tors. eta vs tors. theta energy: -85.119 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -1277.573135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.573135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.373135 (E_RNA) where: Base-Base interactions energy: -752.366 where: short stacking energy: -300.280 Base-Backbone interact. energy: 0.953 local terms energy: -284.959670 where: bonds (distance) C4'-P energy: -52.446 bonds (distance) P-C4' energy: -60.350 flat angles C4'-P-C4' energy: -66.760 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -82.266 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -1304.772335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.772335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.972335 (E_RNA) where: Base-Base interactions energy: -735.223 where: short stacking energy: -283.097 Base-Backbone interact. energy: -0.871 local terms energy: -314.877538 where: bonds (distance) C4'-P energy: -55.961 bonds (distance) P-C4' energy: -63.406 flat angles C4'-P-C4' energy: -66.484 flat angles P-C4'-P energy: -48.173 tors. eta vs tors. theta energy: -80.854 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -1197.582094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.582094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.982094 (E_RNA) where: Base-Base interactions energy: -673.250 where: short stacking energy: -259.929 Base-Backbone interact. energy: -0.708 local terms energy: -295.024132 where: bonds (distance) C4'-P energy: -53.939 bonds (distance) P-C4' energy: -62.334 flat angles C4'-P-C4' energy: -63.062 flat angles P-C4'-P energy: -45.391 tors. eta vs tors. theta energy: -70.298 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -1119.372093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.372093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.972093 (E_RNA) where: Base-Base interactions energy: -605.372 where: short stacking energy: -229.999 Base-Backbone interact. energy: 1.613 local terms energy: -285.212738 where: bonds (distance) C4'-P energy: -67.886 bonds (distance) P-C4' energy: -46.101 flat angles C4'-P-C4' energy: -71.321 flat angles P-C4'-P energy: -41.751 tors. eta vs tors. theta energy: -58.153 Dist. restrs. and SS energy: -230.400 (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: 58 Temperature: 1.350000 Total energy: -975.081076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.081076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.281076 (E_RNA) where: Base-Base interactions energy: -547.999 where: short stacking energy: -220.816 Base-Backbone interact. energy: -0.729 local terms energy: -244.552884 where: bonds (distance) C4'-P energy: -35.414 bonds (distance) P-C4' energy: -54.106 flat angles C4'-P-C4' energy: -60.690 flat angles P-C4'-P energy: -45.848 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1512.888325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.888325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.688325 (E_RNA) where: Base-Base interactions energy: -884.111 where: short stacking energy: -354.614 Base-Backbone interact. energy: -0.956 local terms energy: -368.620922 where: bonds (distance) C4'-P energy: -70.516 bonds (distance) P-C4' energy: -68.625 flat angles C4'-P-C4' energy: -73.169 flat angles P-C4'-P energy: -50.713 tors. eta vs tors. theta energy: -105.599 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -1450.466060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.466060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.066060 (E_RNA) where: Base-Base interactions energy: -853.867 where: short stacking energy: -357.691 Base-Backbone interact. energy: -0.657 local terms energy: -356.541399 where: bonds (distance) C4'-P energy: -68.538 bonds (distance) P-C4' energy: -65.517 flat angles C4'-P-C4' energy: -73.183 flat angles P-C4'-P energy: -46.202 tors. eta vs tors. theta energy: -103.102 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -1420.661513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.661513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.461513 (E_RNA) where: Base-Base interactions energy: -828.976 where: short stacking energy: -331.842 Base-Backbone interact. energy: -1.010 local terms energy: -331.475012 where: bonds (distance) C4'-P energy: -60.955 bonds (distance) P-C4' energy: -63.919 flat angles C4'-P-C4' energy: -71.330 flat angles P-C4'-P energy: -42.764 tors. eta vs tors. theta energy: -92.506 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -1390.485111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.485111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.285111 (E_RNA) where: Base-Base interactions energy: -814.406 where: short stacking energy: -325.508 Base-Backbone interact. energy: -3.203 local terms energy: -322.676434 where: bonds (distance) C4'-P energy: -66.723 bonds (distance) P-C4' energy: -59.898 flat angles C4'-P-C4' energy: -66.752 flat angles P-C4'-P energy: -37.425 tors. eta vs tors. theta energy: -91.879 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -1352.077579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.077579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.877579 (E_RNA) where: Base-Base interactions energy: -776.556 where: short stacking energy: -308.984 Base-Backbone interact. energy: -0.736 local terms energy: -324.584668 where: bonds (distance) C4'-P energy: -55.885 bonds (distance) P-C4' energy: -67.523 flat angles C4'-P-C4' energy: -74.648 flat angles P-C4'-P energy: -41.949 tors. eta vs tors. theta energy: -84.581 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -1361.781182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.781182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.981182 (E_RNA) where: Base-Base interactions energy: -784.780 where: short stacking energy: -314.633 Base-Backbone interact. energy: -1.501 local terms energy: -321.700078 where: bonds (distance) C4'-P energy: -52.314 bonds (distance) P-C4' energy: -57.883 flat angles C4'-P-C4' energy: -80.650 flat angles P-C4'-P energy: -40.475 tors. eta vs tors. theta energy: -90.378 Dist. restrs. and SS energy: -253.800 (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: 59 Temperature: 1.200000 Total energy: -1287.224638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.224638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.024638 (E_RNA) where: Base-Base interactions energy: -743.987 where: short stacking energy: -298.632 Base-Backbone interact. energy: -1.088 local terms energy: -309.950027 where: bonds (distance) C4'-P energy: -53.541 bonds (distance) P-C4' energy: -64.212 flat angles C4'-P-C4' energy: -68.111 flat angles P-C4'-P energy: -33.041 tors. eta vs tors. theta energy: -91.045 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -1207.682632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.682632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.082632 (E_RNA) where: Base-Base interactions energy: -692.512 where: short stacking energy: -277.876 Base-Backbone interact. energy: -0.451 local terms energy: -286.119897 where: bonds (distance) C4'-P energy: -54.504 bonds (distance) P-C4' energy: -54.888 flat angles C4'-P-C4' energy: -63.717 flat angles P-C4'-P energy: -40.981 tors. eta vs tors. theta energy: -72.030 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -1150.539801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.539801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.939801 (E_RNA) where: Base-Base interactions energy: -636.967 where: short stacking energy: -244.932 Base-Backbone interact. energy: -1.267 local terms energy: -274.705115 where: bonds (distance) C4'-P energy: -64.029 bonds (distance) P-C4' energy: -49.136 flat angles C4'-P-C4' energy: -65.593 flat angles P-C4'-P energy: -35.171 tors. eta vs tors. theta energy: -60.775 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -1028.014154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.014154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.614154 (E_RNA) where: Base-Base interactions energy: -567.667 where: short stacking energy: -224.351 Base-Backbone interact. energy: -3.284 local terms energy: -253.663187 where: bonds (distance) C4'-P energy: -37.270 bonds (distance) P-C4' energy: -67.412 flat angles C4'-P-C4' energy: -56.890 flat angles P-C4'-P energy: -34.068 tors. eta vs tors. theta energy: -58.024 Dist. restrs. and SS energy: -203.400 (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: 60 Temperature: 0.900000 Total energy: -1512.505250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.505250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.705250 (E_RNA) where: Base-Base interactions energy: -891.269 where: short stacking energy: -370.923 Base-Backbone interact. energy: -0.638 local terms energy: -366.797649 where: bonds (distance) C4'-P energy: -60.013 bonds (distance) P-C4' energy: -70.593 flat angles C4'-P-C4' energy: -75.923 flat angles P-C4'-P energy: -54.760 tors. eta vs tors. theta energy: -105.509 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1464.823463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.823463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.623463 (E_RNA) where: Base-Base interactions energy: -863.457 where: short stacking energy: -347.630 Base-Backbone interact. energy: -2.355 local terms energy: -357.810849 where: bonds (distance) C4'-P energy: -68.867 bonds (distance) P-C4' energy: -57.133 flat angles C4'-P-C4' energy: -74.877 flat angles P-C4'-P energy: -52.822 tors. eta vs tors. theta energy: -104.112 Dist. restrs. and SS energy: -241.200 (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: 60 Temperature: 1.000000 Total energy: -1427.757382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.757382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.557382 (E_RNA) where: Base-Base interactions energy: -833.137 where: short stacking energy: -332.465 Base-Backbone interact. energy: -1.927 local terms energy: -342.493250 where: bonds (distance) C4'-P energy: -68.075 bonds (distance) P-C4' energy: -54.214 flat angles C4'-P-C4' energy: -78.208 flat angles P-C4'-P energy: -52.728 tors. eta vs tors. theta energy: -89.268 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -1396.186886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.186886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.186886 (E_RNA) where: Base-Base interactions energy: -803.022 where: short stacking energy: -336.964 Base-Backbone interact. energy: -1.587 local terms energy: -339.578318 where: bonds (distance) C4'-P energy: -66.737 bonds (distance) P-C4' energy: -59.773 flat angles C4'-P-C4' energy: -71.333 flat angles P-C4'-P energy: -43.987 tors. eta vs tors. theta energy: -97.748 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -1368.246201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.246201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.646201 (E_RNA) where: Base-Base interactions energy: -781.105 where: short stacking energy: -317.226 Base-Backbone interact. energy: -2.288 local terms energy: -329.253864 where: bonds (distance) C4'-P energy: -63.083 bonds (distance) P-C4' energy: -61.230 flat angles C4'-P-C4' energy: -64.405 flat angles P-C4'-P energy: -51.459 tors. eta vs tors. theta energy: -89.076 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -1313.302355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.302355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.502355 (E_RNA) where: Base-Base interactions energy: -745.523 where: short stacking energy: -306.148 Base-Backbone interact. energy: -1.948 local terms energy: -321.031326 where: bonds (distance) C4'-P energy: -57.821 bonds (distance) P-C4' energy: -62.673 flat angles C4'-P-C4' energy: -61.994 flat angles P-C4'-P energy: -45.674 tors. eta vs tors. theta energy: -92.869 Dist. restrs. and SS energy: -244.800 (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: 60 Temperature: 1.200000 Total energy: -1240.911723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.911723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.111723 (E_RNA) where: Base-Base interactions energy: -705.297 where: short stacking energy: -298.368 Base-Backbone interact. energy: -1.714 local terms energy: -298.100950 where: bonds (distance) C4'-P energy: -46.610 bonds (distance) P-C4' energy: -60.896 flat angles C4'-P-C4' energy: -62.058 flat angles P-C4'-P energy: -47.330 tors. eta vs tors. theta energy: -81.207 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -1240.054477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.054477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.454477 (E_RNA) where: Base-Base interactions energy: -710.239 where: short stacking energy: -285.235 Base-Backbone interact. energy: -2.772 local terms energy: -298.443218 where: bonds (distance) C4'-P energy: -48.312 bonds (distance) P-C4' energy: -66.913 flat angles C4'-P-C4' energy: -66.093 flat angles P-C4'-P energy: -33.490 tors. eta vs tors. theta energy: -83.635 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -1155.612996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.612996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.212996 (E_RNA) where: Base-Base interactions energy: -630.630 where: short stacking energy: -245.992 Base-Backbone interact. energy: -1.678 local terms energy: -283.904565 where: bonds (distance) C4'-P energy: -66.162 bonds (distance) P-C4' energy: -50.648 flat angles C4'-P-C4' energy: -64.535 flat angles P-C4'-P energy: -39.166 tors. eta vs tors. theta energy: -63.393 Dist. restrs. and SS energy: -239.400 (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: 60 Temperature: 1.350000 Total energy: -1044.995492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.995492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.995492 (E_RNA) where: Base-Base interactions energy: -572.241 where: short stacking energy: -222.389 Base-Backbone interact. energy: 3.483 local terms energy: -269.237617 where: bonds (distance) C4'-P energy: -48.137 bonds (distance) P-C4' energy: -50.640 flat angles C4'-P-C4' energy: -64.835 flat angles P-C4'-P energy: -43.861 tors. eta vs tors. theta energy: -61.766 Dist. restrs. and SS energy: -207.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1524.782692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.782692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.382692 (E_RNA) where: Base-Base interactions energy: -900.534 where: short stacking energy: -371.475 Base-Backbone interact. energy: -1.972 local terms energy: -364.876482 where: bonds (distance) C4'-P energy: -59.827 bonds (distance) P-C4' energy: -67.792 flat angles C4'-P-C4' energy: -79.697 flat angles P-C4'-P energy: -54.916 tors. eta vs tors. theta energy: -102.644 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -1460.595181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.595181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.595181 (E_RNA) where: Base-Base interactions energy: -856.019 where: short stacking energy: -355.175 Base-Backbone interact. energy: -1.893 local terms energy: -350.682947 where: bonds (distance) C4'-P energy: -64.785 bonds (distance) P-C4' energy: -62.874 flat angles C4'-P-C4' energy: -69.374 flat angles P-C4'-P energy: -56.383 tors. eta vs tors. theta energy: -97.267 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -1431.766528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.766528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.566528 (E_RNA) where: Base-Base interactions energy: -834.581 where: short stacking energy: -342.306 Base-Backbone interact. energy: -2.286 local terms energy: -353.699891 where: bonds (distance) C4'-P energy: -68.521 bonds (distance) P-C4' energy: -61.088 flat angles C4'-P-C4' energy: -72.272 flat angles P-C4'-P energy: -46.136 tors. eta vs tors. theta energy: -105.682 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -1355.637986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.637986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.237986 (E_RNA) where: Base-Base interactions energy: -773.293 where: short stacking energy: -294.633 Base-Backbone interact. energy: 0.500 local terms energy: -325.444784 where: bonds (distance) C4'-P energy: -63.400 bonds (distance) P-C4' energy: -63.137 flat angles C4'-P-C4' energy: -68.673 flat angles P-C4'-P energy: -48.827 tors. eta vs tors. theta energy: -81.407 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -1366.464716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.464716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.864716 (E_RNA) where: Base-Base interactions energy: -783.596 where: short stacking energy: -310.321 Base-Backbone interact. energy: 2.995 local terms energy: -330.263635 where: bonds (distance) C4'-P energy: -60.696 bonds (distance) P-C4' energy: -57.223 flat angles C4'-P-C4' energy: -72.546 flat angles P-C4'-P energy: -47.795 tors. eta vs tors. theta energy: -92.004 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -1327.464555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.464555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.664555 (E_RNA) where: Base-Base interactions energy: -767.267 where: short stacking energy: -295.351 Base-Backbone interact. energy: 0.259 local terms energy: -306.656662 where: bonds (distance) C4'-P energy: -62.555 bonds (distance) P-C4' energy: -59.620 flat angles C4'-P-C4' energy: -69.206 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -87.347 Dist. restrs. and SS energy: -253.800 (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: 61 Temperature: 1.200000 Total energy: -1231.068728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.068728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.068728 (E_RNA) where: Base-Base interactions energy: -700.179 where: short stacking energy: -274.915 Base-Backbone interact. energy: 0.733 local terms energy: -297.623620 where: bonds (distance) C4'-P energy: -50.834 bonds (distance) P-C4' energy: -62.486 flat angles C4'-P-C4' energy: -61.039 flat angles P-C4'-P energy: -44.827 tors. eta vs tors. theta energy: -78.439 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -1218.452289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.452289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.052289 (E_RNA) where: Base-Base interactions energy: -694.093 where: short stacking energy: -278.612 Base-Backbone interact. energy: -1.950 local terms energy: -292.010202 where: bonds (distance) C4'-P energy: -50.565 bonds (distance) P-C4' energy: -55.959 flat angles C4'-P-C4' energy: -61.224 flat angles P-C4'-P energy: -42.813 tors. eta vs tors. theta energy: -81.449 Dist. restrs. and SS energy: -230.400 (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: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -1174.267908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.267908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.067908 (E_RNA) where: Base-Base interactions energy: -670.033 where: short stacking energy: -263.023 Base-Backbone interact. energy: -2.088 local terms energy: -260.946963 where: bonds (distance) C4'-P energy: -44.480 bonds (distance) P-C4' energy: -43.781 flat angles C4'-P-C4' energy: -59.985 flat angles P-C4'-P energy: -46.327 tors. eta vs tors. theta energy: -66.374 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -1063.944661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.944661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.544661 (E_RNA) where: Base-Base interactions energy: -590.575 where: short stacking energy: -234.983 Base-Backbone interact. energy: -0.486 local terms energy: -260.483769 where: bonds (distance) C4'-P energy: -48.951 bonds (distance) P-C4' energy: -55.889 flat angles C4'-P-C4' energy: -49.059 flat angles P-C4'-P energy: -42.500 tors. eta vs tors. theta energy: -64.084 Dist. restrs. and SS energy: -212.400 (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: 62 Temperature: 0.900000 Total energy: -1524.649114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.649114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.049114 (E_RNA) where: Base-Base interactions energy: -898.364 where: short stacking energy: -368.213 Base-Backbone interact. energy: -1.519 local terms energy: -369.166478 where: bonds (distance) C4'-P energy: -74.859 bonds (distance) P-C4' energy: -66.692 flat angles C4'-P-C4' energy: -70.182 flat angles P-C4'-P energy: -54.930 tors. eta vs tors. theta energy: -102.503 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1448.068533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.068533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.468533 (E_RNA) where: Base-Base interactions energy: -841.674 where: short stacking energy: -325.067 Base-Backbone interact. energy: -3.953 local terms energy: -346.841255 where: bonds (distance) C4'-P energy: -54.817 bonds (distance) P-C4' energy: -64.201 flat angles C4'-P-C4' energy: -73.717 flat angles P-C4'-P energy: -55.547 tors. eta vs tors. theta energy: -98.560 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -1434.760245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.760245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.360245 (E_RNA) where: Base-Base interactions energy: -845.770 where: short stacking energy: -339.302 Base-Backbone interact. energy: -2.726 local terms energy: -346.863812 where: bonds (distance) C4'-P energy: -62.714 bonds (distance) P-C4' energy: -67.561 flat angles C4'-P-C4' energy: -67.961 flat angles P-C4'-P energy: -48.323 tors. eta vs tors. theta energy: -100.305 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -1372.625948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.625948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.025948 (E_RNA) where: Base-Base interactions energy: -785.141 where: short stacking energy: -326.565 Base-Backbone interact. energy: -2.340 local terms energy: -338.544959 where: bonds (distance) C4'-P energy: -62.620 bonds (distance) P-C4' energy: -66.854 flat angles C4'-P-C4' energy: -68.311 flat angles P-C4'-P energy: -45.953 tors. eta vs tors. theta energy: -94.806 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -1365.712565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.712565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.312565 (E_RNA) where: Base-Base interactions energy: -787.313 where: short stacking energy: -306.267 Base-Backbone interact. energy: 1.008 local terms energy: -331.007106 where: bonds (distance) C4'-P energy: -61.771 bonds (distance) P-C4' energy: -60.919 flat angles C4'-P-C4' energy: -69.294 flat angles P-C4'-P energy: -51.161 tors. eta vs tors. theta energy: -87.863 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -1349.703233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.703233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.103233 (E_RNA) where: Base-Base interactions energy: -766.461 where: short stacking energy: -301.266 Base-Backbone interact. energy: -2.204 local terms energy: -325.437864 where: bonds (distance) C4'-P energy: -57.156 bonds (distance) P-C4' energy: -46.855 flat angles C4'-P-C4' energy: -73.690 flat angles P-C4'-P energy: -49.453 tors. eta vs tors. theta energy: -98.283 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -1248.551463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.551463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.951463 (E_RNA) where: Base-Base interactions energy: -712.865 where: short stacking energy: -286.805 Base-Backbone interact. energy: 0.474 local terms energy: -298.560008 where: bonds (distance) C4'-P energy: -60.772 bonds (distance) P-C4' energy: -49.483 flat angles C4'-P-C4' energy: -64.765 flat angles P-C4'-P energy: -40.565 tors. eta vs tors. theta energy: -82.974 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -1251.743393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.743393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.743393 (E_RNA) where: Base-Base interactions energy: -719.607 where: short stacking energy: -291.327 Base-Backbone interact. energy: 4.674 local terms energy: -293.810288 where: bonds (distance) C4'-P energy: -51.092 bonds (distance) P-C4' energy: -62.550 flat angles C4'-P-C4' energy: -67.654 flat angles P-C4'-P energy: -35.797 tors. eta vs tors. theta energy: -76.717 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -1107.736911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.736911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.936911 (E_RNA) where: Base-Base interactions energy: -626.027 where: short stacking energy: -254.106 Base-Backbone interact. energy: 2.965 local terms energy: -266.874692 where: bonds (distance) C4'-P energy: -58.351 bonds (distance) P-C4' energy: -55.275 flat angles C4'-P-C4' energy: -52.805 flat angles P-C4'-P energy: -32.279 tors. eta vs tors. theta energy: -68.165 Dist. restrs. and SS energy: -217.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -1161.234855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.234855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.834855 (E_RNA) where: Base-Base interactions energy: -661.025 where: short stacking energy: -274.225 Base-Backbone interact. energy: -0.950 local terms energy: -277.859398 where: bonds (distance) C4'-P energy: -49.615 bonds (distance) P-C4' energy: -58.840 flat angles C4'-P-C4' energy: -62.819 flat angles P-C4'-P energy: -28.692 tors. eta vs tors. theta energy: -77.893 Dist. restrs. and SS energy: -221.400 (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: 63 Temperature: 0.900000 Total energy: -1517.815620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.815620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.815620 (E_RNA) where: Base-Base interactions energy: -899.482 where: short stacking energy: -363.805 Base-Backbone interact. energy: -1.166 local terms energy: -365.167684 where: bonds (distance) C4'-P energy: -66.031 bonds (distance) P-C4' energy: -61.455 flat angles C4'-P-C4' energy: -81.139 flat angles P-C4'-P energy: -51.305 tors. eta vs tors. theta energy: -105.237 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1443.474430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.474430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.674430 (E_RNA) where: Base-Base interactions energy: -856.694 where: short stacking energy: -347.809 Base-Backbone interact. energy: -0.115 local terms energy: -350.865628 where: bonds (distance) C4'-P energy: -57.777 bonds (distance) P-C4' energy: -66.622 flat angles C4'-P-C4' energy: -71.800 flat angles P-C4'-P energy: -50.108 tors. eta vs tors. theta energy: -104.559 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -1441.053213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.053213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.653213 (E_RNA) where: Base-Base interactions energy: -839.685 where: short stacking energy: -327.438 Base-Backbone interact. energy: -1.016 local terms energy: -342.951909 where: bonds (distance) C4'-P energy: -64.347 bonds (distance) P-C4' energy: -62.698 flat angles C4'-P-C4' energy: -72.518 flat angles P-C4'-P energy: -49.582 tors. eta vs tors. theta energy: -93.807 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -1395.609985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.609985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.009985 (E_RNA) where: Base-Base interactions energy: -799.034 where: short stacking energy: -324.733 Base-Backbone interact. energy: -1.229 local terms energy: -339.747378 where: bonds (distance) C4'-P energy: -60.273 bonds (distance) P-C4' energy: -53.909 flat angles C4'-P-C4' energy: -80.767 flat angles P-C4'-P energy: -50.364 tors. eta vs tors. theta energy: -94.434 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -1351.733218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.733218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.933218 (E_RNA) where: Base-Base interactions energy: -783.605 where: short stacking energy: -319.593 Base-Backbone interact. energy: 0.131 local terms energy: -314.459565 where: bonds (distance) C4'-P energy: -60.845 bonds (distance) P-C4' energy: -53.493 flat angles C4'-P-C4' energy: -61.906 flat angles P-C4'-P energy: -48.575 tors. eta vs tors. theta energy: -89.641 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -1346.568295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.568295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.768295 (E_RNA) where: Base-Base interactions energy: -762.539 where: short stacking energy: -292.712 Base-Backbone interact. energy: -0.184 local terms energy: -330.045346 where: bonds (distance) C4'-P energy: -55.404 bonds (distance) P-C4' energy: -67.106 flat angles C4'-P-C4' energy: -72.027 flat angles P-C4'-P energy: -53.053 tors. eta vs tors. theta energy: -82.455 Dist. restrs. and SS energy: -253.800 (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: 63 Temperature: 1.200000 Total energy: -1263.677110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.677110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.477110 (E_RNA) where: Base-Base interactions energy: -725.749 where: short stacking energy: -284.960 Base-Backbone interact. energy: -0.511 local terms energy: -305.217290 where: bonds (distance) C4'-P energy: -55.875 bonds (distance) P-C4' energy: -58.170 flat angles C4'-P-C4' energy: -63.763 flat angles P-C4'-P energy: -47.231 tors. eta vs tors. theta energy: -80.178 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -1204.484127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.484127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.884127 (E_RNA) where: Base-Base interactions energy: -687.506 where: short stacking energy: -289.023 Base-Backbone interact. energy: 2.007 local terms energy: -281.384636 where: bonds (distance) C4'-P energy: -50.239 bonds (distance) P-C4' energy: -37.775 flat angles C4'-P-C4' energy: -70.813 flat angles P-C4'-P energy: -43.282 tors. eta vs tors. theta energy: -79.276 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -1126.582785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.582785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.182785 (E_RNA) where: Base-Base interactions energy: -632.715 where: short stacking energy: -259.522 Base-Backbone interact. energy: 3.227 local terms energy: -284.694761 where: bonds (distance) C4'-P energy: -57.171 bonds (distance) P-C4' energy: -51.251 flat angles C4'-P-C4' energy: -66.862 flat angles P-C4'-P energy: -43.818 tors. eta vs tors. theta energy: -65.593 Dist. restrs. and SS energy: -212.400 (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: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -1163.292984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.292984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.692984 (E_RNA) where: Base-Base interactions energy: -664.889 where: short stacking energy: -255.421 Base-Backbone interact. energy: -0.100 local terms energy: -269.703590 where: bonds (distance) C4'-P energy: -51.688 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -69.840 flat angles P-C4'-P energy: -34.016 tors. eta vs tors. theta energy: -69.504 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1538.030077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.030077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.830077 (E_RNA) where: Base-Base interactions energy: -907.827 where: short stacking energy: -357.791 Base-Backbone interact. energy: -2.133 local terms energy: -368.870185 where: bonds (distance) C4'-P energy: -68.131 bonds (distance) P-C4' energy: -60.493 flat angles C4'-P-C4' energy: -76.044 flat angles P-C4'-P energy: -61.509 tors. eta vs tors. theta energy: -102.694 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -1452.968601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.968601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.768601 (E_RNA) where: Base-Base interactions energy: -859.250 where: short stacking energy: -343.036 Base-Backbone interact. energy: -1.356 local terms energy: -351.161968 where: bonds (distance) C4'-P energy: -70.036 bonds (distance) P-C4' energy: -62.832 flat angles C4'-P-C4' energy: -72.930 flat angles P-C4'-P energy: -43.807 tors. eta vs tors. theta energy: -101.558 Dist. restrs. and SS energy: -241.200 (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: 64 Temperature: 1.000000 Total energy: -1427.352973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.352973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.152973 (E_RNA) where: Base-Base interactions energy: -840.990 where: short stacking energy: -335.853 Base-Backbone interact. energy: 0.614 local terms energy: -327.776845 where: bonds (distance) C4'-P energy: -64.607 bonds (distance) P-C4' energy: -68.386 flat angles C4'-P-C4' energy: -60.259 flat angles P-C4'-P energy: -35.534 tors. eta vs tors. theta energy: -98.992 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -1384.910582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.910582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.310582 (E_RNA) where: Base-Base interactions energy: -798.242 where: short stacking energy: -329.333 Base-Backbone interact. energy: 0.431 local terms energy: -331.499497 where: bonds (distance) C4'-P energy: -58.700 bonds (distance) P-C4' energy: -67.021 flat angles C4'-P-C4' energy: -66.900 flat angles P-C4'-P energy: -38.719 tors. eta vs tors. theta energy: -100.159 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -1375.970027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.970027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.170027 (E_RNA) where: Base-Base interactions energy: -772.541 where: short stacking energy: -320.132 Base-Backbone interact. energy: -0.697 local terms energy: -348.932094 where: bonds (distance) C4'-P energy: -62.162 bonds (distance) P-C4' energy: -69.030 flat angles C4'-P-C4' energy: -70.871 flat angles P-C4'-P energy: -45.968 tors. eta vs tors. theta energy: -100.900 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -1359.180194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.180194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.180194 (E_RNA) where: Base-Base interactions energy: -775.728 where: short stacking energy: -321.923 Base-Backbone interact. energy: -0.421 local terms energy: -331.031959 where: bonds (distance) C4'-P energy: -43.316 bonds (distance) P-C4' energy: -71.921 flat angles C4'-P-C4' energy: -80.414 flat angles P-C4'-P energy: -35.133 tors. eta vs tors. theta energy: -100.248 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -1213.158381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.158381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.958381 (E_RNA) where: Base-Base interactions energy: -694.576 where: short stacking energy: -282.579 Base-Backbone interact. energy: -1.204 local terms energy: -285.178490 where: bonds (distance) C4'-P energy: -55.604 bonds (distance) P-C4' energy: -63.045 flat angles C4'-P-C4' energy: -63.615 flat angles P-C4'-P energy: -35.702 tors. eta vs tors. theta energy: -67.213 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -1196.185789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.185789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.985789 (E_RNA) where: Base-Base interactions energy: -660.060 where: short stacking energy: -263.477 Base-Backbone interact. energy: 0.362 local terms energy: -304.287861 where: bonds (distance) C4'-P energy: -63.294 bonds (distance) P-C4' energy: -65.890 flat angles C4'-P-C4' energy: -66.287 flat angles P-C4'-P energy: -35.300 tors. eta vs tors. theta energy: -73.516 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -1184.324610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.324610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.924610 (E_RNA) where: Base-Base interactions energy: -661.090 where: short stacking energy: -269.141 Base-Backbone interact. energy: 1.044 local terms energy: -275.878474 where: bonds (distance) C4'-P energy: -44.758 bonds (distance) P-C4' energy: -61.237 flat angles C4'-P-C4' energy: -65.661 flat angles P-C4'-P energy: -37.980 tors. eta vs tors. theta energy: -66.242 Dist. restrs. and SS energy: -248.400 (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: 64 Temperature: 1.350000 Total energy: -1053.421615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.421615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.221615 (E_RNA) where: Base-Base interactions energy: -566.334 where: short stacking energy: -223.371 Base-Backbone interact. energy: 1.391 local terms energy: -283.279118 where: bonds (distance) C4'-P energy: -49.227 bonds (distance) P-C4' energy: -61.156 flat angles C4'-P-C4' energy: -70.026 flat angles P-C4'-P energy: -47.363 tors. eta vs tors. theta energy: -55.507 Dist. restrs. and SS energy: -205.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1563.292415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.292415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.692415 (E_RNA) where: Base-Base interactions energy: -914.447 where: short stacking energy: -359.215 Base-Backbone interact. energy: -0.792 local terms energy: -392.453367 where: bonds (distance) C4'-P energy: -74.484 bonds (distance) P-C4' energy: -73.321 flat angles C4'-P-C4' energy: -80.520 flat angles P-C4'-P energy: -60.819 tors. eta vs tors. theta energy: -103.310 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1456.811466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.811466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.811466 (E_RNA) where: Base-Base interactions energy: -836.144 where: short stacking energy: -340.801 Base-Backbone interact. energy: -1.470 local terms energy: -376.197428 where: bonds (distance) C4'-P energy: -74.120 bonds (distance) P-C4' energy: -69.203 flat angles C4'-P-C4' energy: -74.324 flat angles P-C4'-P energy: -53.582 tors. eta vs tors. theta energy: -104.968 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -1436.808236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.808236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.208236 (E_RNA) where: Base-Base interactions energy: -843.747 where: short stacking energy: -330.101 Base-Backbone interact. energy: 0.453 local terms energy: -337.914426 where: bonds (distance) C4'-P energy: -60.601 bonds (distance) P-C4' energy: -66.880 flat angles C4'-P-C4' energy: -63.376 flat angles P-C4'-P energy: -51.719 tors. eta vs tors. theta energy: -95.339 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -1388.432736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.432736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.432736 (E_RNA) where: Base-Base interactions energy: -790.991 where: short stacking energy: -326.834 Base-Backbone interact. energy: -2.765 local terms energy: -342.676718 where: bonds (distance) C4'-P energy: -74.227 bonds (distance) P-C4' energy: -59.449 flat angles C4'-P-C4' energy: -72.729 flat angles P-C4'-P energy: -42.317 tors. eta vs tors. theta energy: -93.955 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -1363.426101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.426101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.426101 (E_RNA) where: Base-Base interactions energy: -760.390 where: short stacking energy: -305.406 Base-Backbone interact. energy: -1.065 local terms energy: -349.971271 where: bonds (distance) C4'-P energy: -62.064 bonds (distance) P-C4' energy: -68.896 flat angles C4'-P-C4' energy: -76.221 flat angles P-C4'-P energy: -50.711 tors. eta vs tors. theta energy: -92.079 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -1343.044533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.044533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.244533 (E_RNA) where: Base-Base interactions energy: -780.337 where: short stacking energy: -306.911 Base-Backbone interact. energy: -0.969 local terms energy: -307.938956 where: bonds (distance) C4'-P energy: -51.530 bonds (distance) P-C4' energy: -57.330 flat angles C4'-P-C4' energy: -67.873 flat angles P-C4'-P energy: -48.081 tors. eta vs tors. theta energy: -83.125 Dist. restrs. and SS energy: -253.800 (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: 65 Temperature: 1.200000 Total energy: -1229.697491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.697491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.697491 (E_RNA) where: Base-Base interactions energy: -700.222 where: short stacking energy: -291.420 Base-Backbone interact. energy: -1.125 local terms energy: -312.350307 where: bonds (distance) C4'-P energy: -69.916 bonds (distance) P-C4' energy: -65.585 flat angles C4'-P-C4' energy: -61.912 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -87.970 Dist. restrs. and SS energy: -216.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -1221.355748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.355748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.555748 (E_RNA) where: Base-Base interactions energy: -691.715 where: short stacking energy: -262.986 Base-Backbone interact. energy: -1.731 local terms energy: -283.110096 where: bonds (distance) C4'-P energy: -45.724 bonds (distance) P-C4' energy: -63.597 flat angles C4'-P-C4' energy: -63.482 flat angles P-C4'-P energy: -29.914 tors. eta vs tors. theta energy: -80.394 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -1177.432570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.432570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.832570 (E_RNA) where: Base-Base interactions energy: -663.067 where: short stacking energy: -279.676 Base-Backbone interact. energy: -0.022 local terms energy: -285.743571 where: bonds (distance) C4'-P energy: -51.027 bonds (distance) P-C4' energy: -45.676 flat angles C4'-P-C4' energy: -66.328 flat angles P-C4'-P energy: -46.832 tors. eta vs tors. theta energy: -75.881 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -1065.813827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.813827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.813827 (E_RNA) where: Base-Base interactions energy: -598.964 where: short stacking energy: -236.475 Base-Backbone interact. energy: -0.534 local terms energy: -259.315726 where: bonds (distance) C4'-P energy: -48.121 bonds (distance) P-C4' energy: -67.945 flat angles C4'-P-C4' energy: -47.025 flat angles P-C4'-P energy: -42.229 tors. eta vs tors. theta energy: -53.996 Dist. restrs. and SS energy: -207.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1523.350149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.350149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.150149 (E_RNA) where: Base-Base interactions energy: -894.381 where: short stacking energy: -364.148 Base-Backbone interact. energy: -0.071 local terms energy: -369.697574 where: bonds (distance) C4'-P energy: -62.332 bonds (distance) P-C4' energy: -67.049 flat angles C4'-P-C4' energy: -85.293 flat angles P-C4'-P energy: -46.401 tors. eta vs tors. theta energy: -108.623 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1452.365252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.365252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.565252 (E_RNA) where: Base-Base interactions energy: -862.730 where: short stacking energy: -345.215 Base-Backbone interact. energy: 2.845 local terms energy: -347.680894 where: bonds (distance) C4'-P energy: -61.019 bonds (distance) P-C4' energy: -65.366 flat angles C4'-P-C4' energy: -77.001 flat angles P-C4'-P energy: -39.795 tors. eta vs tors. theta energy: -104.500 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -1435.699759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.699759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.099759 (E_RNA) where: Base-Base interactions energy: -854.298 where: short stacking energy: -331.206 Base-Backbone interact. energy: 0.041 local terms energy: -325.842534 where: bonds (distance) C4'-P energy: -58.025 bonds (distance) P-C4' energy: -53.795 flat angles C4'-P-C4' energy: -66.792 flat angles P-C4'-P energy: -50.980 tors. eta vs tors. theta energy: -96.251 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -1376.833718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.833718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.833718 (E_RNA) where: Base-Base interactions energy: -780.332 where: short stacking energy: -324.701 Base-Backbone interact. energy: 2.478 local terms energy: -346.979584 where: bonds (distance) C4'-P energy: -66.627 bonds (distance) P-C4' energy: -80.441 flat angles C4'-P-C4' energy: -64.637 flat angles P-C4'-P energy: -40.513 tors. eta vs tors. theta energy: -94.762 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -1370.603699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.603699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.203699 (E_RNA) where: Base-Base interactions energy: -788.785 where: short stacking energy: -330.074 Base-Backbone interact. energy: 0.163 local terms energy: -333.581673 where: bonds (distance) C4'-P energy: -52.029 bonds (distance) P-C4' energy: -72.190 flat angles C4'-P-C4' energy: -77.842 flat angles P-C4'-P energy: -48.143 tors. eta vs tors. theta energy: -83.378 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -1350.086732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.086732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.486732 (E_RNA) where: Base-Base interactions energy: -777.462 where: short stacking energy: -321.176 Base-Backbone interact. energy: 0.828 local terms energy: -317.852437 where: bonds (distance) C4'-P energy: -56.847 bonds (distance) P-C4' energy: -55.385 flat angles C4'-P-C4' energy: -69.960 flat angles P-C4'-P energy: -49.491 tors. eta vs tors. theta energy: -86.169 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -1260.425478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.425478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.025478 (E_RNA) where: Base-Base interactions energy: -708.482 where: short stacking energy: -282.760 Base-Backbone interact. energy: 1.755 local terms energy: -305.298654 where: bonds (distance) C4'-P energy: -45.976 bonds (distance) P-C4' energy: -62.378 flat angles C4'-P-C4' energy: -70.083 flat angles P-C4'-P energy: -41.773 tors. eta vs tors. theta energy: -85.089 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -1240.759439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.759439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.959439 (E_RNA) where: Base-Base interactions energy: -711.511 where: short stacking energy: -285.627 Base-Backbone interact. energy: -0.524 local terms energy: -283.923636 where: bonds (distance) C4'-P energy: -58.413 bonds (distance) P-C4' energy: -43.615 flat angles C4'-P-C4' energy: -65.539 flat angles P-C4'-P energy: -42.763 tors. eta vs tors. theta energy: -73.595 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -1174.071376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.071376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.271376 (E_RNA) where: Base-Base interactions energy: -665.349 where: short stacking energy: -253.348 Base-Backbone interact. energy: -0.355 local terms energy: -281.566571 where: bonds (distance) C4'-P energy: -49.413 bonds (distance) P-C4' energy: -56.742 flat angles C4'-P-C4' energy: -62.447 flat angles P-C4'-P energy: -34.331 tors. eta vs tors. theta energy: -78.633 Dist. restrs. and SS energy: -226.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -1073.730986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.730986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.530986 (E_RNA) where: Base-Base interactions energy: -602.373 where: short stacking energy: -236.318 Base-Backbone interact. energy: -0.239 local terms energy: -265.919727 where: bonds (distance) C4'-P energy: -55.869 bonds (distance) P-C4' energy: -62.140 flat angles C4'-P-C4' energy: -44.903 flat angles P-C4'-P energy: -39.579 tors. eta vs tors. theta energy: -63.429 Dist. restrs. and SS energy: -205.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1537.754845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.754845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.554845 (E_RNA) where: Base-Base interactions energy: -913.744 where: short stacking energy: -361.294 Base-Backbone interact. energy: -1.294 local terms energy: -363.516187 where: bonds (distance) C4'-P energy: -65.278 bonds (distance) P-C4' energy: -67.949 flat angles C4'-P-C4' energy: -72.462 flat angles P-C4'-P energy: -52.041 tors. eta vs tors. theta energy: -105.786 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1444.418396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.418396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.418396 (E_RNA) where: Base-Base interactions energy: -852.799 where: short stacking energy: -354.331 Base-Backbone interact. energy: -1.441 local terms energy: -347.178475 where: bonds (distance) C4'-P energy: -60.608 bonds (distance) P-C4' energy: -64.981 flat angles C4'-P-C4' energy: -75.810 flat angles P-C4'-P energy: -44.680 tors. eta vs tors. theta energy: -101.099 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -1439.470152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.470152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.070152 (E_RNA) where: Base-Base interactions energy: -819.593 where: short stacking energy: -319.052 Base-Backbone interact. energy: -0.086 local terms energy: -371.391216 where: bonds (distance) C4'-P energy: -62.993 bonds (distance) P-C4' energy: -73.924 flat angles C4'-P-C4' energy: -81.881 flat angles P-C4'-P energy: -57.412 tors. eta vs tors. theta energy: -95.181 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -1408.316389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.316389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.716389 (E_RNA) where: Base-Base interactions energy: -816.091 where: short stacking energy: -339.560 Base-Backbone interact. energy: 1.737 local terms energy: -338.361684 where: bonds (distance) C4'-P energy: -57.201 bonds (distance) P-C4' energy: -56.466 flat angles C4'-P-C4' energy: -75.349 flat angles P-C4'-P energy: -53.567 tors. eta vs tors. theta energy: -95.777 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -1352.855327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.855327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.655327 (E_RNA) where: Base-Base interactions energy: -784.600 where: short stacking energy: -308.509 Base-Backbone interact. energy: 1.306 local terms energy: -319.360835 where: bonds (distance) C4'-P energy: -56.718 bonds (distance) P-C4' energy: -61.961 flat angles C4'-P-C4' energy: -73.431 flat angles P-C4'-P energy: -40.929 tors. eta vs tors. theta energy: -86.322 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -1347.535182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.535182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.135182 (E_RNA) where: Base-Base interactions energy: -760.059 where: short stacking energy: -299.455 Base-Backbone interact. energy: -0.803 local terms energy: -329.273730 where: bonds (distance) C4'-P energy: -58.907 bonds (distance) P-C4' energy: -63.403 flat angles C4'-P-C4' energy: -74.950 flat angles P-C4'-P energy: -42.455 tors. eta vs tors. theta energy: -89.558 Dist. restrs. and SS energy: -257.400 (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: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -1272.897270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.897270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.297270 (E_RNA) where: Base-Base interactions energy: -725.064 where: short stacking energy: -297.692 Base-Backbone interact. energy: 0.662 local terms energy: -310.895472 where: bonds (distance) C4'-P energy: -57.695 bonds (distance) P-C4' energy: -71.407 flat angles C4'-P-C4' energy: -63.819 flat angles P-C4'-P energy: -34.146 tors. eta vs tors. theta energy: -83.829 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -1210.559065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.559065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.359065 (E_RNA) where: Base-Base interactions energy: -668.638 where: short stacking energy: -250.680 Base-Backbone interact. energy: 0.963 local terms energy: -292.684547 where: bonds (distance) C4'-P energy: -60.411 bonds (distance) P-C4' energy: -58.153 flat angles C4'-P-C4' energy: -60.415 flat angles P-C4'-P energy: -47.243 tors. eta vs tors. theta energy: -66.462 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -1239.224374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.224374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.024374 (E_RNA) where: Base-Base interactions energy: -703.047 where: short stacking energy: -274.486 Base-Backbone interact. energy: -1.073 local terms energy: -284.904213 where: bonds (distance) C4'-P energy: -46.832 bonds (distance) P-C4' energy: -69.126 flat angles C4'-P-C4' energy: -55.625 flat angles P-C4'-P energy: -41.110 tors. eta vs tors. theta energy: -72.213 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -1063.827729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.827729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.827729 (E_RNA) where: Base-Base interactions energy: -616.839 where: short stacking energy: -247.519 Base-Backbone interact. energy: -0.930 local terms energy: -239.058595 where: bonds (distance) C4'-P energy: -56.176 bonds (distance) P-C4' energy: -46.002 flat angles C4'-P-C4' energy: -47.911 flat angles P-C4'-P energy: -33.910 tors. eta vs tors. theta energy: -55.059 Dist. restrs. and SS energy: -207.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1517.117474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.117474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.117474 (E_RNA) where: Base-Base interactions energy: -902.135 where: short stacking energy: -357.094 Base-Backbone interact. energy: 2.403 local terms energy: -365.385797 where: bonds (distance) C4'-P energy: -70.842 bonds (distance) P-C4' energy: -71.088 flat angles C4'-P-C4' energy: -67.063 flat angles P-C4'-P energy: -49.306 tors. eta vs tors. theta energy: -107.088 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1430.754114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.754114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.354114 (E_RNA) where: Base-Base interactions energy: -831.066 where: short stacking energy: -335.659 Base-Backbone interact. energy: 0.201 local terms energy: -360.489415 where: bonds (distance) C4'-P energy: -66.710 bonds (distance) P-C4' energy: -71.442 flat angles C4'-P-C4' energy: -70.210 flat angles P-C4'-P energy: -47.926 tors. eta vs tors. theta energy: -104.202 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -1414.981519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.981519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.581519 (E_RNA) where: Base-Base interactions energy: -817.307 where: short stacking energy: -324.800 Base-Backbone interact. energy: -1.852 local terms energy: -338.422366 where: bonds (distance) C4'-P energy: -61.474 bonds (distance) P-C4' energy: -66.322 flat angles C4'-P-C4' energy: -70.961 flat angles P-C4'-P energy: -49.143 tors. eta vs tors. theta energy: -90.521 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -1411.868517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.868517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.468517 (E_RNA) where: Base-Base interactions energy: -818.013 where: short stacking energy: -333.889 Base-Backbone interact. energy: 0.120 local terms energy: -336.575831 where: bonds (distance) C4'-P energy: -66.429 bonds (distance) P-C4' energy: -59.153 flat angles C4'-P-C4' energy: -69.754 flat angles P-C4'-P energy: -43.364 tors. eta vs tors. theta energy: -97.875 Dist. restrs. and SS energy: -257.400 (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: 68 Temperature: 1.100000 Total energy: -1366.372313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.372313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.772313 (E_RNA) where: Base-Base interactions energy: -773.467 where: short stacking energy: -311.655 Base-Backbone interact. energy: -0.147 local terms energy: -337.157567 where: bonds (distance) C4'-P energy: -66.007 bonds (distance) P-C4' energy: -60.031 flat angles C4'-P-C4' energy: -76.107 flat angles P-C4'-P energy: -55.915 tors. eta vs tors. theta energy: -79.097 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -1336.344379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.344379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.544379 (E_RNA) where: Base-Base interactions energy: -766.415 where: short stacking energy: -292.873 Base-Backbone interact. energy: -1.086 local terms energy: -315.042900 where: bonds (distance) C4'-P energy: -52.075 bonds (distance) P-C4' energy: -64.811 flat angles C4'-P-C4' energy: -63.333 flat angles P-C4'-P energy: -46.491 tors. eta vs tors. theta energy: -88.332 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -1294.414220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.414220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.214220 (E_RNA) where: Base-Base interactions energy: -759.904 where: short stacking energy: -306.878 Base-Backbone interact. energy: 1.041 local terms energy: -285.351065 where: bonds (distance) C4'-P energy: -62.964 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -54.725 flat angles P-C4'-P energy: -41.114 tors. eta vs tors. theta energy: -82.012 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -1228.482261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.482261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.082261 (E_RNA) where: Base-Base interactions energy: -698.140 where: short stacking energy: -275.995 Base-Backbone interact. energy: 0.641 local terms energy: -282.582481 where: bonds (distance) C4'-P energy: -59.023 bonds (distance) P-C4' energy: -43.597 flat angles C4'-P-C4' energy: -55.944 flat angles P-C4'-P energy: -45.788 tors. eta vs tors. theta energy: -78.231 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -1205.387002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.387002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.787002 (E_RNA) where: Base-Base interactions energy: -689.461 where: short stacking energy: -259.540 Base-Backbone interact. energy: -2.594 local terms energy: -275.731836 where: bonds (distance) C4'-P energy: -55.257 bonds (distance) P-C4' energy: -44.548 flat angles C4'-P-C4' energy: -69.986 flat angles P-C4'-P energy: -34.467 tors. eta vs tors. theta energy: -71.475 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -1123.879432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.879432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.079432 (E_RNA) where: Base-Base interactions energy: -625.088 where: short stacking energy: -237.126 Base-Backbone interact. energy: 2.789 local terms energy: -256.780404 where: bonds (distance) C4'-P energy: -55.454 bonds (distance) P-C4' energy: -51.734 flat angles C4'-P-C4' energy: -59.265 flat angles P-C4'-P energy: -31.669 tors. eta vs tors. theta energy: -58.659 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1559.862040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.862040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.662040 (E_RNA) where: Base-Base interactions energy: -929.723 where: short stacking energy: -359.097 Base-Backbone interact. energy: -1.206 local terms energy: -369.733348 where: bonds (distance) C4'-P energy: -66.230 bonds (distance) P-C4' energy: -69.668 flat angles C4'-P-C4' energy: -75.394 flat angles P-C4'-P energy: -54.846 tors. eta vs tors. theta energy: -103.594 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1426.683669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.683669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.283669 (E_RNA) where: Base-Base interactions energy: -818.449 where: short stacking energy: -340.003 Base-Backbone interact. energy: -2.318 local terms energy: -348.516057 where: bonds (distance) C4'-P energy: -62.808 bonds (distance) P-C4' energy: -58.634 flat angles C4'-P-C4' energy: -76.794 flat angles P-C4'-P energy: -54.762 tors. eta vs tors. theta energy: -95.518 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -1413.796009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.796009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.196009 (E_RNA) where: Base-Base interactions energy: -821.358 where: short stacking energy: -322.530 Base-Backbone interact. energy: -2.976 local terms energy: -351.862505 where: bonds (distance) C4'-P energy: -59.812 bonds (distance) P-C4' energy: -67.426 flat angles C4'-P-C4' energy: -70.541 flat angles P-C4'-P energy: -50.294 tors. eta vs tors. theta energy: -103.790 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -1374.565942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.565942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.365942 (E_RNA) where: Base-Base interactions energy: -782.338 where: short stacking energy: -314.819 Base-Backbone interact. energy: 1.346 local terms energy: -343.373437 where: bonds (distance) C4'-P energy: -61.889 bonds (distance) P-C4' energy: -56.122 flat angles C4'-P-C4' energy: -74.042 flat angles P-C4'-P energy: -48.165 tors. eta vs tors. theta energy: -103.154 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -1354.095459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.095459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.695459 (E_RNA) where: Base-Base interactions energy: -793.485 where: short stacking energy: -295.380 Base-Backbone interact. energy: -1.195 local terms energy: -311.015246 where: bonds (distance) C4'-P energy: -55.308 bonds (distance) P-C4' energy: -60.990 flat angles C4'-P-C4' energy: -74.413 flat angles P-C4'-P energy: -38.002 tors. eta vs tors. theta energy: -82.303 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -1360.960485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.960485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.560485 (E_RNA) where: Base-Base interactions energy: -802.358 where: short stacking energy: -319.395 Base-Backbone interact. energy: 0.916 local terms energy: -302.118101 where: bonds (distance) C4'-P energy: -54.726 bonds (distance) P-C4' energy: -48.695 flat angles C4'-P-C4' energy: -62.937 flat angles P-C4'-P energy: -39.593 tors. eta vs tors. theta energy: -96.168 Dist. restrs. and SS energy: -257.400 (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: 9 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -1249.116931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.116931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.316931 (E_RNA) where: Base-Base interactions energy: -714.082 where: short stacking energy: -274.332 Base-Backbone interact. energy: -0.910 local terms energy: -289.324689 where: bonds (distance) C4'-P energy: -56.942 bonds (distance) P-C4' energy: -56.990 flat angles C4'-P-C4' energy: -60.133 flat angles P-C4'-P energy: -41.251 tors. eta vs tors. theta energy: -74.009 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -1240.109075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.109075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.509075 (E_RNA) where: Base-Base interactions energy: -691.653 where: short stacking energy: -275.350 Base-Backbone interact. energy: -1.015 local terms energy: -291.840124 where: bonds (distance) C4'-P energy: -53.301 bonds (distance) P-C4' energy: -56.068 flat angles C4'-P-C4' energy: -69.502 flat angles P-C4'-P energy: -35.604 tors. eta vs tors. theta energy: -77.365 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -1215.037969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.037969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.037969 (E_RNA) where: Base-Base interactions energy: -676.245 where: short stacking energy: -275.286 Base-Backbone interact. energy: 2.954 local terms energy: -307.746895 where: bonds (distance) C4'-P energy: -72.401 bonds (distance) P-C4' energy: -44.782 flat angles C4'-P-C4' energy: -57.832 flat angles P-C4'-P energy: -48.894 tors. eta vs tors. theta energy: -83.838 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -1120.820701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.820701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.420701 (E_RNA) where: Base-Base interactions energy: -662.542 where: short stacking energy: -255.010 Base-Backbone interact. energy: 0.982 local terms energy: -228.860070 where: bonds (distance) C4'-P energy: -44.611 bonds (distance) P-C4' energy: -46.907 flat angles C4'-P-C4' energy: -36.423 flat angles P-C4'-P energy: -32.690 tors. eta vs tors. theta energy: -68.229 Dist. restrs. and SS energy: -230.400 (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: 70 Temperature: 0.900000 Total energy: -1547.945720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.945720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.345720 (E_RNA) where: Base-Base interactions energy: -908.737 where: short stacking energy: -369.284 Base-Backbone interact. energy: -1.500 local terms energy: -382.108716 where: bonds (distance) C4'-P energy: -67.296 bonds (distance) P-C4' energy: -76.198 flat angles C4'-P-C4' energy: -75.372 flat angles P-C4'-P energy: -54.107 tors. eta vs tors. theta energy: -109.135 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -1445.951179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.951179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.551179 (E_RNA) where: Base-Base interactions energy: -821.429 where: short stacking energy: -340.290 Base-Backbone interact. energy: -2.647 local terms energy: -364.475192 where: bonds (distance) C4'-P energy: -54.554 bonds (distance) P-C4' energy: -70.586 flat angles C4'-P-C4' energy: -79.140 flat angles P-C4'-P energy: -61.890 tors. eta vs tors. theta energy: -98.306 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -1439.899403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.899403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.499403 (E_RNA) where: Base-Base interactions energy: -839.839 where: short stacking energy: -347.937 Base-Backbone interact. energy: -0.898 local terms energy: -350.762793 where: bonds (distance) C4'-P energy: -67.129 bonds (distance) P-C4' energy: -66.539 flat angles C4'-P-C4' energy: -72.505 flat angles P-C4'-P energy: -53.492 tors. eta vs tors. theta energy: -91.098 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -1396.193295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.193295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.193295 (E_RNA) where: Base-Base interactions energy: -811.360 where: short stacking energy: -328.366 Base-Backbone interact. energy: -0.983 local terms energy: -349.850382 where: bonds (distance) C4'-P energy: -65.507 bonds (distance) P-C4' energy: -56.927 flat angles C4'-P-C4' energy: -75.626 flat angles P-C4'-P energy: -47.478 tors. eta vs tors. theta energy: -104.312 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -1380.174511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.174511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.774511 (E_RNA) where: Base-Base interactions energy: -790.783 where: short stacking energy: -300.840 Base-Backbone interact. energy: -0.966 local terms energy: -331.025414 where: bonds (distance) C4'-P energy: -65.612 bonds (distance) P-C4' energy: -55.324 flat angles C4'-P-C4' energy: -70.160 flat angles P-C4'-P energy: -49.712 tors. eta vs tors. theta energy: -90.217 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -1334.361774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.361774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.161774 (E_RNA) where: Base-Base interactions energy: -759.192 where: short stacking energy: -300.618 Base-Backbone interact. energy: -1.326 local terms energy: -323.643951 where: bonds (distance) C4'-P energy: -59.874 bonds (distance) P-C4' energy: -73.161 flat angles C4'-P-C4' energy: -70.520 flat angles P-C4'-P energy: -41.422 tors. eta vs tors. theta energy: -78.667 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -1292.771028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.771028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.571028 (E_RNA) where: Base-Base interactions energy: -726.691 where: short stacking energy: -302.741 Base-Backbone interact. energy: -0.362 local terms energy: -315.518386 where: bonds (distance) C4'-P energy: -62.548 bonds (distance) P-C4' energy: -51.689 flat angles C4'-P-C4' energy: -67.723 flat angles P-C4'-P energy: -48.011 tors. eta vs tors. theta energy: -85.548 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -1224.101683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.101683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.301683 (E_RNA) where: Base-Base interactions energy: -684.356 where: short stacking energy: -275.738 Base-Backbone interact. energy: -1.770 local terms energy: -293.175443 where: bonds (distance) C4'-P energy: -59.743 bonds (distance) P-C4' energy: -58.678 flat angles C4'-P-C4' energy: -66.137 flat angles P-C4'-P energy: -37.023 tors. eta vs tors. theta energy: -71.595 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -1163.611397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.611397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.211397 (E_RNA) where: Base-Base interactions energy: -646.402 where: short stacking energy: -246.669 Base-Backbone interact. energy: -0.625 local terms energy: -277.183811 where: bonds (distance) C4'-P energy: -61.030 bonds (distance) P-C4' energy: -59.710 flat angles C4'-P-C4' energy: -61.768 flat angles P-C4'-P energy: -35.402 tors. eta vs tors. theta energy: -59.273 Dist. restrs. and SS energy: -239.400 (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: 6 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -1189.251187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.251187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.851187 (E_RNA) where: Base-Base interactions energy: -687.524 where: short stacking energy: -264.615 Base-Backbone interact. energy: -1.437 local terms energy: -260.889988 where: bonds (distance) C4'-P energy: -44.550 bonds (distance) P-C4' energy: -49.779 flat angles C4'-P-C4' energy: -55.262 flat angles P-C4'-P energy: -41.089 tors. eta vs tors. theta energy: -70.211 Dist. restrs. and SS energy: -239.400 (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: 71 Temperature: 0.900000 Total energy: -1545.224507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.224507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.824507 (E_RNA) where: Base-Base interactions energy: -924.595 where: short stacking energy: -365.011 Base-Backbone interact. energy: -3.100 local terms energy: -360.129335 where: bonds (distance) C4'-P energy: -57.230 bonds (distance) P-C4' energy: -66.681 flat angles C4'-P-C4' energy: -80.288 flat angles P-C4'-P energy: -51.277 tors. eta vs tors. theta energy: -104.653 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1444.576262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.576262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.576262 (E_RNA) where: Base-Base interactions energy: -843.607 where: short stacking energy: -330.984 Base-Backbone interact. energy: -0.525 local terms energy: -348.443923 where: bonds (distance) C4'-P energy: -70.875 bonds (distance) P-C4' energy: -64.429 flat angles C4'-P-C4' energy: -74.589 flat angles P-C4'-P energy: -45.653 tors. eta vs tors. theta energy: -92.897 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -1420.599643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.599643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.399643 (E_RNA) where: Base-Base interactions energy: -813.608 where: short stacking energy: -331.552 Base-Backbone interact. energy: 3.132 local terms energy: -350.923022 where: bonds (distance) C4'-P energy: -70.253 bonds (distance) P-C4' energy: -59.827 flat angles C4'-P-C4' energy: -69.168 flat angles P-C4'-P energy: -54.124 tors. eta vs tors. theta energy: -97.551 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -1412.011654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.011654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.411654 (E_RNA) where: Base-Base interactions energy: -814.134 where: short stacking energy: -316.874 Base-Backbone interact. energy: 2.752 local terms energy: -345.029450 where: bonds (distance) C4'-P energy: -55.860 bonds (distance) P-C4' energy: -64.658 flat angles C4'-P-C4' energy: -78.190 flat angles P-C4'-P energy: -48.430 tors. eta vs tors. theta energy: -97.891 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -1388.376593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.376593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.976593 (E_RNA) where: Base-Base interactions energy: -827.313 where: short stacking energy: -337.276 Base-Backbone interact. energy: -0.729 local terms energy: -320.934524 where: bonds (distance) C4'-P energy: -65.560 bonds (distance) P-C4' energy: -52.024 flat angles C4'-P-C4' energy: -61.345 flat angles P-C4'-P energy: -42.194 tors. eta vs tors. theta energy: -99.812 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -1305.514644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.514644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.714644 (E_RNA) where: Base-Base interactions energy: -742.846 where: short stacking energy: -298.853 Base-Backbone interact. energy: -0.503 local terms energy: -308.365451 where: bonds (distance) C4'-P energy: -59.802 bonds (distance) P-C4' energy: -49.704 flat angles C4'-P-C4' energy: -64.035 flat angles P-C4'-P energy: -48.830 tors. eta vs tors. theta energy: -85.994 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -1287.475248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.475248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.275248 (E_RNA) where: Base-Base interactions energy: -746.689 where: short stacking energy: -287.744 Base-Backbone interact. energy: -2.048 local terms energy: -288.538221 where: bonds (distance) C4'-P energy: -41.338 bonds (distance) P-C4' energy: -59.824 flat angles C4'-P-C4' energy: -58.429 flat angles P-C4'-P energy: -42.686 tors. eta vs tors. theta energy: -86.261 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -1207.558639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.558639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.158639 (E_RNA) where: Base-Base interactions energy: -679.370 where: short stacking energy: -262.685 Base-Backbone interact. energy: 1.569 local terms energy: -290.357038 where: bonds (distance) C4'-P energy: -36.745 bonds (distance) P-C4' energy: -59.780 flat angles C4'-P-C4' energy: -72.312 flat angles P-C4'-P energy: -47.221 tors. eta vs tors. theta energy: -74.299 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -1180.896541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.896541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.896541 (E_RNA) where: Base-Base interactions energy: -667.008 where: short stacking energy: -257.989 Base-Backbone interact. energy: -0.537 local terms energy: -270.351382 where: bonds (distance) C4'-P energy: -65.535 bonds (distance) P-C4' energy: -50.431 flat angles C4'-P-C4' energy: -55.815 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -72.051 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -1195.075133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.075133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.075133 (E_RNA) where: Base-Base interactions energy: -683.880 where: short stacking energy: -263.578 Base-Backbone interact. energy: -3.092 local terms energy: -265.103415 where: bonds (distance) C4'-P energy: -36.051 bonds (distance) P-C4' energy: -46.991 flat angles C4'-P-C4' energy: -71.630 flat angles P-C4'-P energy: -43.638 tors. eta vs tors. theta energy: -66.794 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1524.942755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.942755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.542755 (E_RNA) where: Base-Base interactions energy: -902.841 where: short stacking energy: -355.711 Base-Backbone interact. energy: -0.749 local terms energy: -363.952230 where: bonds (distance) C4'-P energy: -67.623 bonds (distance) P-C4' energy: -68.241 flat angles C4'-P-C4' energy: -68.295 flat angles P-C4'-P energy: -54.395 tors. eta vs tors. theta energy: -105.398 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1452.666629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.666629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.066629 (E_RNA) where: Base-Base interactions energy: -847.915 where: short stacking energy: -347.397 Base-Backbone interact. energy: -1.270 local terms energy: -356.881651 where: bonds (distance) C4'-P energy: -69.421 bonds (distance) P-C4' energy: -59.408 flat angles C4'-P-C4' energy: -76.129 flat angles P-C4'-P energy: -51.593 tors. eta vs tors. theta energy: -100.330 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -1454.615414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.615414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.015414 (E_RNA) where: Base-Base interactions energy: -844.872 where: short stacking energy: -347.871 Base-Backbone interact. energy: -3.067 local terms energy: -351.076468 where: bonds (distance) C4'-P energy: -56.553 bonds (distance) P-C4' energy: -65.208 flat angles C4'-P-C4' energy: -72.967 flat angles P-C4'-P energy: -49.300 tors. eta vs tors. theta energy: -107.049 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -1375.689501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.689501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.289501 (E_RNA) where: Base-Base interactions energy: -785.489 where: short stacking energy: -317.532 Base-Backbone interact. energy: 4.745 local terms energy: -337.544819 where: bonds (distance) C4'-P energy: -54.343 bonds (distance) P-C4' energy: -71.512 flat angles C4'-P-C4' energy: -73.640 flat angles P-C4'-P energy: -52.338 tors. eta vs tors. theta energy: -85.712 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -1377.118238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.118238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.918238 (E_RNA) where: Base-Base interactions energy: -804.054 where: short stacking energy: -325.529 Base-Backbone interact. energy: 4.135 local terms energy: -335.998321 where: bonds (distance) C4'-P energy: -57.389 bonds (distance) P-C4' energy: -61.221 flat angles C4'-P-C4' energy: -63.537 flat angles P-C4'-P energy: -58.908 tors. eta vs tors. theta energy: -94.944 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -1303.985416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.985416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.385416 (E_RNA) where: Base-Base interactions energy: -731.212 where: short stacking energy: -285.876 Base-Backbone interact. energy: -0.102 local terms energy: -317.071354 where: bonds (distance) C4'-P energy: -54.670 bonds (distance) P-C4' energy: -59.545 flat angles C4'-P-C4' energy: -75.092 flat angles P-C4'-P energy: -40.275 tors. eta vs tors. theta energy: -87.489 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -1301.111308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.111308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.511308 (E_RNA) where: Base-Base interactions energy: -746.542 where: short stacking energy: -292.881 Base-Backbone interact. energy: -1.868 local terms energy: -297.101558 where: bonds (distance) C4'-P energy: -45.451 bonds (distance) P-C4' energy: -60.613 flat angles C4'-P-C4' energy: -67.788 flat angles P-C4'-P energy: -40.786 tors. eta vs tors. theta energy: -82.463 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -1264.473593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.473593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.273593 (E_RNA) where: Base-Base interactions energy: -722.202 where: short stacking energy: -293.636 Base-Backbone interact. energy: -1.289 local terms energy: -299.782890 where: bonds (distance) C4'-P energy: -55.934 bonds (distance) P-C4' energy: -56.890 flat angles C4'-P-C4' energy: -59.165 flat angles P-C4'-P energy: -47.563 tors. eta vs tors. theta energy: -80.231 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -1190.512070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.512070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.512070 (E_RNA) where: Base-Base interactions energy: -663.937 where: short stacking energy: -248.990 Base-Backbone interact. energy: -1.036 local terms energy: -291.539176 where: bonds (distance) C4'-P energy: -58.008 bonds (distance) P-C4' energy: -57.174 flat angles C4'-P-C4' energy: -63.176 flat angles P-C4'-P energy: -35.942 tors. eta vs tors. theta energy: -77.239 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -1141.421998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.421998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.221998 (E_RNA) where: Base-Base interactions energy: -634.562 where: short stacking energy: -266.441 Base-Backbone interact. energy: 1.321 local terms energy: -275.980491 where: bonds (distance) C4'-P energy: -48.010 bonds (distance) P-C4' energy: -46.907 flat angles C4'-P-C4' energy: -62.752 flat angles P-C4'-P energy: -39.271 tors. eta vs tors. theta energy: -79.040 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1540.411395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.411395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.611395 (E_RNA) where: Base-Base interactions energy: -923.094 where: short stacking energy: -378.142 Base-Backbone interact. energy: 0.302 local terms energy: -363.819084 where: bonds (distance) C4'-P energy: -57.497 bonds (distance) P-C4' energy: -64.757 flat angles C4'-P-C4' energy: -78.970 flat angles P-C4'-P energy: -56.145 tors. eta vs tors. theta energy: -106.450 Dist. restrs. and SS energy: -253.800 (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: 3 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1488.290156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.290156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.890156 (E_RNA) where: Base-Base interactions energy: -854.068 where: short stacking energy: -347.502 Base-Backbone interact. energy: 1.244 local terms energy: -378.065868 where: bonds (distance) C4'-P energy: -80.265 bonds (distance) P-C4' energy: -68.249 flat angles C4'-P-C4' energy: -69.844 flat angles P-C4'-P energy: -50.933 tors. eta vs tors. theta energy: -108.775 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -1432.916532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.916532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.716532 (E_RNA) where: Base-Base interactions energy: -821.892 where: short stacking energy: -337.508 Base-Backbone interact. energy: -0.523 local terms energy: -360.302030 where: bonds (distance) C4'-P energy: -59.544 bonds (distance) P-C4' energy: -70.753 flat angles C4'-P-C4' energy: -83.131 flat angles P-C4'-P energy: -52.018 tors. eta vs tors. theta energy: -94.856 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -1411.156133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.156133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.756133 (E_RNA) where: Base-Base interactions energy: -813.938 where: short stacking energy: -339.073 Base-Backbone interact. energy: -0.553 local terms energy: -366.265039 where: bonds (distance) C4'-P energy: -80.518 bonds (distance) P-C4' energy: -59.951 flat angles C4'-P-C4' energy: -67.764 flat angles P-C4'-P energy: -56.717 tors. eta vs tors. theta energy: -101.315 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -1344.518353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.518353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.918353 (E_RNA) where: Base-Base interactions energy: -766.390 where: short stacking energy: -295.948 Base-Backbone interact. energy: -0.221 local terms energy: -322.307834 where: bonds (distance) C4'-P energy: -59.565 bonds (distance) P-C4' energy: -63.840 flat angles C4'-P-C4' energy: -73.229 flat angles P-C4'-P energy: -43.365 tors. eta vs tors. theta energy: -82.309 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -1308.384278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.384278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.584278 (E_RNA) where: Base-Base interactions energy: -740.388 where: short stacking energy: -304.491 Base-Backbone interact. energy: -0.258 local terms energy: -322.938712 where: bonds (distance) C4'-P energy: -66.622 bonds (distance) P-C4' energy: -57.554 flat angles C4'-P-C4' energy: -71.019 flat angles P-C4'-P energy: -38.320 tors. eta vs tors. theta energy: -89.424 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -1292.566279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.566279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.566279 (E_RNA) where: Base-Base interactions energy: -725.512 where: short stacking energy: -295.187 Base-Backbone interact. energy: -1.306 local terms energy: -313.747966 where: bonds (distance) C4'-P energy: -58.718 bonds (distance) P-C4' energy: -65.648 flat angles C4'-P-C4' energy: -55.883 flat angles P-C4'-P energy: -47.334 tors. eta vs tors. theta energy: -86.165 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -1241.293442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.293442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.893442 (E_RNA) where: Base-Base interactions energy: -715.330 where: short stacking energy: -293.597 Base-Backbone interact. energy: -0.849 local terms energy: -285.714238 where: bonds (distance) C4'-P energy: -51.198 bonds (distance) P-C4' energy: -50.952 flat angles C4'-P-C4' energy: -57.503 flat angles P-C4'-P energy: -47.909 tors. eta vs tors. theta energy: -78.152 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -1197.235183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.235183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.835183 (E_RNA) where: Base-Base interactions energy: -679.955 where: short stacking energy: -265.435 Base-Backbone interact. energy: -1.236 local terms energy: -285.644733 where: bonds (distance) C4'-P energy: -50.081 bonds (distance) P-C4' energy: -48.804 flat angles C4'-P-C4' energy: -69.406 flat angles P-C4'-P energy: -35.307 tors. eta vs tors. theta energy: -82.047 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -1199.012396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.012396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.812396 (E_RNA) where: Base-Base interactions energy: -678.601 where: short stacking energy: -259.282 Base-Backbone interact. energy: -0.775 local terms energy: -269.436623 where: bonds (distance) C4'-P energy: -49.248 bonds (distance) P-C4' energy: -48.808 flat angles C4'-P-C4' energy: -67.196 flat angles P-C4'-P energy: -39.016 tors. eta vs tors. theta energy: -65.169 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1513.951020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.951020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.751020 (E_RNA) where: Base-Base interactions energy: -895.089 where: short stacking energy: -359.134 Base-Backbone interact. energy: 0.225 local terms energy: -368.887278 where: bonds (distance) C4'-P energy: -65.176 bonds (distance) P-C4' energy: -69.049 flat angles C4'-P-C4' energy: -79.258 flat angles P-C4'-P energy: -51.676 tors. eta vs tors. theta energy: -103.728 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1484.689188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.689188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.089188 (E_RNA) where: Base-Base interactions energy: -862.316 where: short stacking energy: -362.968 Base-Backbone interact. energy: -2.067 local terms energy: -364.706241 where: bonds (distance) C4'-P energy: -58.562 bonds (distance) P-C4' energy: -75.895 flat angles C4'-P-C4' energy: -79.187 flat angles P-C4'-P energy: -38.893 tors. eta vs tors. theta energy: -112.169 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -1439.259033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.259033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.459033 (E_RNA) where: Base-Base interactions energy: -853.737 where: short stacking energy: -355.683 Base-Backbone interact. energy: 2.856 local terms energy: -352.578493 where: bonds (distance) C4'-P energy: -56.974 bonds (distance) P-C4' energy: -70.839 flat angles C4'-P-C4' energy: -72.231 flat angles P-C4'-P energy: -49.829 tors. eta vs tors. theta energy: -102.705 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -1417.629554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.629554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.029554 (E_RNA) where: Base-Base interactions energy: -818.047 where: short stacking energy: -328.593 Base-Backbone interact. energy: -0.391 local terms energy: -352.591353 where: bonds (distance) C4'-P energy: -51.373 bonds (distance) P-C4' energy: -70.905 flat angles C4'-P-C4' energy: -75.451 flat angles P-C4'-P energy: -55.770 tors. eta vs tors. theta energy: -99.093 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -1380.173261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.173261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.373261 (E_RNA) where: Base-Base interactions energy: -796.018 where: short stacking energy: -328.934 Base-Backbone interact. energy: -0.136 local terms energy: -330.219289 where: bonds (distance) C4'-P energy: -57.998 bonds (distance) P-C4' energy: -56.341 flat angles C4'-P-C4' energy: -79.595 flat angles P-C4'-P energy: -42.950 tors. eta vs tors. theta energy: -93.336 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -1315.398889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.398889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.198889 (E_RNA) where: Base-Base interactions energy: -745.521 where: short stacking energy: -297.324 Base-Backbone interact. energy: -1.123 local terms energy: -318.554903 where: bonds (distance) C4'-P energy: -52.627 bonds (distance) P-C4' energy: -59.829 flat angles C4'-P-C4' energy: -74.135 flat angles P-C4'-P energy: -46.229 tors. eta vs tors. theta energy: -85.735 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -1306.310572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.310572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.110572 (E_RNA) where: Base-Base interactions energy: -745.350 where: short stacking energy: -282.872 Base-Backbone interact. energy: -2.197 local terms energy: -299.563286 where: bonds (distance) C4'-P energy: -48.463 bonds (distance) P-C4' energy: -62.402 flat angles C4'-P-C4' energy: -63.401 flat angles P-C4'-P energy: -43.918 tors. eta vs tors. theta energy: -81.380 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -1215.901435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.901435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.901435 (E_RNA) where: Base-Base interactions energy: -673.281 where: short stacking energy: -273.358 Base-Backbone interact. energy: -1.182 local terms energy: -298.437977 where: bonds (distance) C4'-P energy: -45.396 bonds (distance) P-C4' energy: -59.115 flat angles C4'-P-C4' energy: -67.977 flat angles P-C4'-P energy: -49.331 tors. eta vs tors. theta energy: -76.619 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -1242.141250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.141250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.141250 (E_RNA) where: Base-Base interactions energy: -704.492 where: short stacking energy: -282.667 Base-Backbone interact. energy: -1.531 local terms energy: -284.118327 where: bonds (distance) C4'-P energy: -42.669 bonds (distance) P-C4' energy: -59.588 flat angles C4'-P-C4' energy: -58.714 flat angles P-C4'-P energy: -45.021 tors. eta vs tors. theta energy: -78.126 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -1191.938925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.938925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.338925 (E_RNA) where: Base-Base interactions energy: -684.185 where: short stacking energy: -280.506 Base-Backbone interact. energy: -1.590 local terms energy: -277.563302 where: bonds (distance) C4'-P energy: -58.819 bonds (distance) P-C4' energy: -34.957 flat angles C4'-P-C4' energy: -54.691 flat angles P-C4'-P energy: -43.189 tors. eta vs tors. theta energy: -85.907 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1521.564796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.564796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.364796 (E_RNA) where: Base-Base interactions energy: -892.950 where: short stacking energy: -365.643 Base-Backbone interact. energy: -2.432 local terms energy: -366.983408 where: bonds (distance) C4'-P energy: -68.615 bonds (distance) P-C4' energy: -59.265 flat angles C4'-P-C4' energy: -75.850 flat angles P-C4'-P energy: -54.031 tors. eta vs tors. theta energy: -109.222 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1479.497314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.497314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.897314 (E_RNA) where: Base-Base interactions energy: -858.187 where: short stacking energy: -353.200 Base-Backbone interact. energy: -1.120 local terms energy: -364.590676 where: bonds (distance) C4'-P energy: -55.548 bonds (distance) P-C4' energy: -68.948 flat angles C4'-P-C4' energy: -74.763 flat angles P-C4'-P energy: -55.174 tors. eta vs tors. theta energy: -110.158 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -1425.471050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.471050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.471050 (E_RNA) where: Base-Base interactions energy: -848.460 where: short stacking energy: -340.867 Base-Backbone interact. energy: 0.603 local terms energy: -334.614486 where: bonds (distance) C4'-P energy: -51.849 bonds (distance) P-C4' energy: -67.989 flat angles C4'-P-C4' energy: -72.330 flat angles P-C4'-P energy: -46.397 tors. eta vs tors. theta energy: -96.049 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -1423.138902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.138902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.738902 (E_RNA) where: Base-Base interactions energy: -825.893 where: short stacking energy: -347.681 Base-Backbone interact. energy: -2.322 local terms energy: -346.524028 where: bonds (distance) C4'-P energy: -66.793 bonds (distance) P-C4' energy: -52.167 flat angles C4'-P-C4' energy: -68.619 flat angles P-C4'-P energy: -54.422 tors. eta vs tors. theta energy: -104.523 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -1355.476679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.476679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.076679 (E_RNA) where: Base-Base interactions energy: -766.833 where: short stacking energy: -304.839 Base-Backbone interact. energy: 1.865 local terms energy: -333.108715 where: bonds (distance) C4'-P energy: -63.426 bonds (distance) P-C4' energy: -55.232 flat angles C4'-P-C4' energy: -74.961 flat angles P-C4'-P energy: -53.108 tors. eta vs tors. theta energy: -86.382 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -1365.872782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.872782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.472782 (E_RNA) where: Base-Base interactions energy: -768.075 where: short stacking energy: -308.023 Base-Backbone interact. energy: -3.043 local terms energy: -346.354901 where: bonds (distance) C4'-P energy: -73.471 bonds (distance) P-C4' energy: -64.478 flat angles C4'-P-C4' energy: -59.436 flat angles P-C4'-P energy: -55.938 tors. eta vs tors. theta energy: -93.031 Dist. restrs. and SS energy: -248.400 (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: 75 Temperature: 1.200000 Total energy: -1299.316595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.316595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.716595 (E_RNA) where: Base-Base interactions energy: -747.479 where: short stacking energy: -300.742 Base-Backbone interact. energy: -1.170 local terms energy: -295.067577 where: bonds (distance) C4'-P energy: -51.161 bonds (distance) P-C4' energy: -57.158 flat angles C4'-P-C4' energy: -53.550 flat angles P-C4'-P energy: -45.809 tors. eta vs tors. theta energy: -87.390 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -1259.725708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.725708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.925708 (E_RNA) where: Base-Base interactions energy: -723.479 where: short stacking energy: -294.087 Base-Backbone interact. energy: 1.324 local terms energy: -283.770885 where: bonds (distance) C4'-P energy: -46.040 bonds (distance) P-C4' energy: -52.045 flat angles C4'-P-C4' energy: -60.101 flat angles P-C4'-P energy: -53.599 tors. eta vs tors. theta energy: -71.985 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -1204.718466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.718466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.718466 (E_RNA) where: Base-Base interactions energy: -660.381 where: short stacking energy: -253.160 Base-Backbone interact. energy: -2.685 local terms energy: -298.652349 where: bonds (distance) C4'-P energy: -65.415 bonds (distance) P-C4' energy: -55.187 flat angles C4'-P-C4' energy: -64.266 flat angles P-C4'-P energy: -42.913 tors. eta vs tors. theta energy: -70.871 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -1194.790294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.790294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.590294 (E_RNA) where: Base-Base interactions energy: -696.353 where: short stacking energy: -287.505 Base-Backbone interact. energy: -2.528 local terms energy: -263.708684 where: bonds (distance) C4'-P energy: -37.542 bonds (distance) P-C4' energy: -41.973 flat angles C4'-P-C4' energy: -60.006 flat angles P-C4'-P energy: -41.596 tors. eta vs tors. theta energy: -82.590 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1522.919740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.919740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.519740 (E_RNA) where: Base-Base interactions energy: -897.537 where: short stacking energy: -378.020 Base-Backbone interact. energy: -0.156 local terms energy: -367.825834 where: bonds (distance) C4'-P energy: -63.942 bonds (distance) P-C4' energy: -64.708 flat angles C4'-P-C4' energy: -76.120 flat angles P-C4'-P energy: -53.051 tors. eta vs tors. theta energy: -110.004 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1495.053676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.053676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.253676 (E_RNA) where: Base-Base interactions energy: -876.395 where: short stacking energy: -354.714 Base-Backbone interact. energy: -1.977 local terms energy: -362.881405 where: bonds (distance) C4'-P energy: -67.140 bonds (distance) P-C4' energy: -71.629 flat angles C4'-P-C4' energy: -76.376 flat angles P-C4'-P energy: -43.686 tors. eta vs tors. theta energy: -104.050 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -1434.914614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.914614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.714614 (E_RNA) where: Base-Base interactions energy: -823.655 where: short stacking energy: -344.295 Base-Backbone interact. energy: -1.499 local terms energy: -359.560269 where: bonds (distance) C4'-P energy: -66.015 bonds (distance) P-C4' energy: -63.929 flat angles C4'-P-C4' energy: -70.445 flat angles P-C4'-P energy: -52.677 tors. eta vs tors. theta energy: -106.494 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -1408.394968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.394968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.194968 (E_RNA) where: Base-Base interactions energy: -815.002 where: short stacking energy: -323.351 Base-Backbone interact. energy: -2.586 local terms energy: -349.606735 where: bonds (distance) C4'-P energy: -62.317 bonds (distance) P-C4' energy: -60.879 flat angles C4'-P-C4' energy: -72.147 flat angles P-C4'-P energy: -49.385 tors. eta vs tors. theta energy: -104.879 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -1408.767833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.767833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.167833 (E_RNA) where: Base-Base interactions energy: -818.298 where: short stacking energy: -337.318 Base-Backbone interact. energy: -0.830 local terms energy: -334.040487 where: bonds (distance) C4'-P energy: -56.514 bonds (distance) P-C4' energy: -60.705 flat angles C4'-P-C4' energy: -76.133 flat angles P-C4'-P energy: -40.990 tors. eta vs tors. theta energy: -99.698 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -1338.895137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.895137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.695137 (E_RNA) where: Base-Base interactions energy: -750.023 where: short stacking energy: -318.726 Base-Backbone interact. energy: 1.259 local terms energy: -339.931272 where: bonds (distance) C4'-P energy: -66.999 bonds (distance) P-C4' energy: -58.802 flat angles C4'-P-C4' energy: -69.627 flat angles P-C4'-P energy: -46.896 tors. eta vs tors. theta energy: -97.607 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -1332.584294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.584294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.584294 (E_RNA) where: Base-Base interactions energy: -761.118 where: short stacking energy: -313.802 Base-Backbone interact. energy: 0.006 local terms energy: -319.472654 where: bonds (distance) C4'-P energy: -55.341 bonds (distance) P-C4' energy: -60.726 flat angles C4'-P-C4' energy: -72.059 flat angles P-C4'-P energy: -42.317 tors. eta vs tors. theta energy: -89.030 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -1275.502936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.502936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.302936 (E_RNA) where: Base-Base interactions energy: -722.388 where: short stacking energy: -286.656 Base-Backbone interact. energy: -0.553 local terms energy: -302.361601 where: bonds (distance) C4'-P energy: -52.135 bonds (distance) P-C4' energy: -65.626 flat angles C4'-P-C4' energy: -65.964 flat angles P-C4'-P energy: -41.277 tors. eta vs tors. theta energy: -77.360 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -1198.219093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.219093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.619093 (E_RNA) where: Base-Base interactions energy: -679.446 where: short stacking energy: -267.102 Base-Backbone interact. energy: -1.433 local terms energy: -279.740534 where: bonds (distance) C4'-P energy: -49.166 bonds (distance) P-C4' energy: -49.556 flat angles C4'-P-C4' energy: -59.745 flat angles P-C4'-P energy: -46.881 tors. eta vs tors. theta energy: -74.393 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -1175.980695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.980695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.780695 (E_RNA) where: Base-Base interactions energy: -662.123 where: short stacking energy: -255.524 Base-Backbone interact. energy: -0.863 local terms energy: -271.793919 where: bonds (distance) C4'-P energy: -46.496 bonds (distance) P-C4' energy: -57.362 flat angles C4'-P-C4' energy: -51.787 flat angles P-C4'-P energy: -33.375 tors. eta vs tors. theta energy: -82.773 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1513.607499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.607499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.007499 (E_RNA) where: Base-Base interactions energy: -893.590 where: short stacking energy: -353.309 Base-Backbone interact. energy: -1.382 local terms energy: -363.035514 where: bonds (distance) C4'-P energy: -67.761 bonds (distance) P-C4' energy: -61.920 flat angles C4'-P-C4' energy: -77.883 flat angles P-C4'-P energy: -51.009 tors. eta vs tors. theta energy: -104.463 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1499.051270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.051270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.451270 (E_RNA) where: Base-Base interactions energy: -877.594 where: short stacking energy: -367.358 Base-Backbone interact. energy: -1.692 local terms energy: -364.166017 where: bonds (distance) C4'-P energy: -62.212 bonds (distance) P-C4' energy: -72.751 flat angles C4'-P-C4' energy: -72.935 flat angles P-C4'-P energy: -50.774 tors. eta vs tors. theta energy: -105.495 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -1454.089156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.089156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.889156 (E_RNA) where: Base-Base interactions energy: -844.807 where: short stacking energy: -348.257 Base-Backbone interact. energy: -0.133 local terms energy: -358.949335 where: bonds (distance) C4'-P energy: -62.152 bonds (distance) P-C4' energy: -59.379 flat angles C4'-P-C4' energy: -76.974 flat angles P-C4'-P energy: -56.984 tors. eta vs tors. theta energy: -103.461 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -1445.739920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.739920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.139920 (E_RNA) where: Base-Base interactions energy: -822.043 where: short stacking energy: -340.070 Base-Backbone interact. energy: 3.795 local terms energy: -371.891873 where: bonds (distance) C4'-P energy: -66.207 bonds (distance) P-C4' energy: -71.844 flat angles C4'-P-C4' energy: -73.972 flat angles P-C4'-P energy: -49.704 tors. eta vs tors. theta energy: -110.164 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -1385.090531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.090531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.890531 (E_RNA) where: Base-Base interactions energy: -803.022 where: short stacking energy: -330.911 Base-Backbone interact. energy: 0.363 local terms energy: -341.231629 where: bonds (distance) C4'-P energy: -54.218 bonds (distance) P-C4' energy: -67.489 flat angles C4'-P-C4' energy: -65.259 flat angles P-C4'-P energy: -52.047 tors. eta vs tors. theta energy: -102.218 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -1329.234080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.234080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.434080 (E_RNA) where: Base-Base interactions energy: -754.386 where: short stacking energy: -308.787 Base-Backbone interact. energy: -2.015 local terms energy: -319.032714 where: bonds (distance) C4'-P energy: -69.428 bonds (distance) P-C4' energy: -49.396 flat angles C4'-P-C4' energy: -65.414 flat angles P-C4'-P energy: -48.214 tors. eta vs tors. theta energy: -86.581 Dist. restrs. and SS energy: -253.800 (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: 77 Temperature: 1.200000 Total energy: -1288.533580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.533580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.133580 (E_RNA) where: Base-Base interactions energy: -732.957 where: short stacking energy: -286.656 Base-Backbone interact. energy: -2.481 local terms energy: -295.695483 where: bonds (distance) C4'-P energy: -60.038 bonds (distance) P-C4' energy: -47.841 flat angles C4'-P-C4' energy: -65.685 flat angles P-C4'-P energy: -46.365 tors. eta vs tors. theta energy: -75.766 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -1277.322295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.322295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.122295 (E_RNA) where: Base-Base interactions energy: -731.132 where: short stacking energy: -272.092 Base-Backbone interact. energy: -1.680 local terms energy: -294.309689 where: bonds (distance) C4'-P energy: -40.441 bonds (distance) P-C4' energy: -68.133 flat angles C4'-P-C4' energy: -75.348 flat angles P-C4'-P energy: -32.974 tors. eta vs tors. theta energy: -77.414 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -1173.995621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.995621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.995621 (E_RNA) where: Base-Base interactions energy: -673.188 where: short stacking energy: -272.977 Base-Backbone interact. energy: 2.675 local terms energy: -260.483480 where: bonds (distance) C4'-P energy: -56.091 bonds (distance) P-C4' energy: -53.119 flat angles C4'-P-C4' energy: -61.091 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -69.185 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -1161.423644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.423644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.623644 (E_RNA) where: Base-Base interactions energy: -646.363 where: short stacking energy: -248.850 Base-Backbone interact. energy: -2.699 local terms energy: -276.561152 where: bonds (distance) C4'-P energy: -59.654 bonds (distance) P-C4' energy: -55.065 flat angles C4'-P-C4' energy: -48.174 flat angles P-C4'-P energy: -44.001 tors. eta vs tors. theta energy: -69.667 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1519.182003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.182003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.782003 (E_RNA) where: Base-Base interactions energy: -883.571 where: short stacking energy: -361.975 Base-Backbone interact. energy: 0.887 local terms energy: -379.097528 where: bonds (distance) C4'-P energy: -69.509 bonds (distance) P-C4' energy: -75.934 flat angles C4'-P-C4' energy: -74.061 flat angles P-C4'-P energy: -57.694 tors. eta vs tors. theta energy: -101.901 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1483.174377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.174377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.574377 (E_RNA) where: Base-Base interactions energy: -855.690 where: short stacking energy: -349.510 Base-Backbone interact. energy: -0.845 local terms energy: -371.038909 where: bonds (distance) C4'-P energy: -59.047 bonds (distance) P-C4' energy: -69.938 flat angles C4'-P-C4' energy: -79.049 flat angles P-C4'-P energy: -55.011 tors. eta vs tors. theta energy: -107.994 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -1451.962200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.962200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.562200 (E_RNA) where: Base-Base interactions energy: -847.264 where: short stacking energy: -340.585 Base-Backbone interact. energy: -1.667 local terms energy: -354.631671 where: bonds (distance) C4'-P energy: -63.574 bonds (distance) P-C4' energy: -63.459 flat angles C4'-P-C4' energy: -75.629 flat angles P-C4'-P energy: -43.575 tors. eta vs tors. theta energy: -108.395 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -1447.620190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.620190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.820190 (E_RNA) where: Base-Base interactions energy: -832.479 where: short stacking energy: -358.614 Base-Backbone interact. energy: -0.545 local terms energy: -360.795954 where: bonds (distance) C4'-P energy: -65.897 bonds (distance) P-C4' energy: -65.901 flat angles C4'-P-C4' energy: -78.397 flat angles P-C4'-P energy: -46.822 tors. eta vs tors. theta energy: -103.778 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -1377.077437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.077437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.477437 (E_RNA) where: Base-Base interactions energy: -808.088 where: short stacking energy: -331.374 Base-Backbone interact. energy: -2.080 local terms energy: -329.309509 where: bonds (distance) C4'-P energy: -60.222 bonds (distance) P-C4' energy: -66.776 flat angles C4'-P-C4' energy: -62.053 flat angles P-C4'-P energy: -45.819 tors. eta vs tors. theta energy: -94.441 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -1315.559349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.559349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.359349 (E_RNA) where: Base-Base interactions energy: -745.743 where: short stacking energy: -294.354 Base-Backbone interact. energy: -2.207 local terms energy: -317.408497 where: bonds (distance) C4'-P energy: -65.620 bonds (distance) P-C4' energy: -57.537 flat angles C4'-P-C4' energy: -63.309 flat angles P-C4'-P energy: -52.830 tors. eta vs tors. theta energy: -78.111 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -1299.031627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.031627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.831627 (E_RNA) where: Base-Base interactions energy: -739.694 where: short stacking energy: -288.813 Base-Backbone interact. energy: -0.431 local terms energy: -308.706264 where: bonds (distance) C4'-P energy: -50.788 bonds (distance) P-C4' energy: -61.527 flat angles C4'-P-C4' energy: -74.313 flat angles P-C4'-P energy: -40.824 tors. eta vs tors. theta energy: -81.253 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -1256.225632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.225632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.025632 (E_RNA) where: Base-Base interactions energy: -705.948 where: short stacking energy: -284.022 Base-Backbone interact. energy: -0.352 local terms energy: -299.725052 where: bonds (distance) C4'-P energy: -52.776 bonds (distance) P-C4' energy: -61.806 flat angles C4'-P-C4' energy: -58.807 flat angles P-C4'-P energy: -47.161 tors. eta vs tors. theta energy: -79.175 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -1210.583055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.583055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.383055 (E_RNA) where: Base-Base interactions energy: -677.411 where: short stacking energy: -248.847 Base-Backbone interact. energy: -0.935 local terms energy: -282.036948 where: bonds (distance) C4'-P energy: -52.171 bonds (distance) P-C4' energy: -59.091 flat angles C4'-P-C4' energy: -63.664 flat angles P-C4'-P energy: -43.071 tors. eta vs tors. theta energy: -64.039 Dist. restrs. and SS energy: -250.200 (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: 6 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -1170.708491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.708491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.908491 (E_RNA) where: Base-Base interactions energy: -676.698 where: short stacking energy: -263.714 Base-Backbone interact. energy: -0.542 local terms energy: -248.668586 where: bonds (distance) C4'-P energy: -34.213 bonds (distance) P-C4' energy: -51.531 flat angles C4'-P-C4' energy: -54.900 flat angles P-C4'-P energy: -40.638 tors. eta vs tors. theta energy: -67.387 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1513.291437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.291437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.491437 (E_RNA) where: Base-Base interactions energy: -894.853 where: short stacking energy: -357.589 Base-Backbone interact. energy: -1.560 local terms energy: -363.077773 where: bonds (distance) C4'-P energy: -63.693 bonds (distance) P-C4' energy: -69.937 flat angles C4'-P-C4' energy: -77.010 flat angles P-C4'-P energy: -54.058 tors. eta vs tors. theta energy: -98.378 Dist. restrs. and SS energy: -253.800 (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: 3 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1494.496344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.496344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.296344 (E_RNA) where: Base-Base interactions energy: -875.552 where: short stacking energy: -363.956 Base-Backbone interact. energy: 3.195 local terms energy: -362.939606 where: bonds (distance) C4'-P energy: -66.171 bonds (distance) P-C4' energy: -62.659 flat angles C4'-P-C4' energy: -76.744 flat angles P-C4'-P energy: -49.816 tors. eta vs tors. theta energy: -107.550 Dist. restrs. and SS energy: -259.200 (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: 79 Temperature: 1.000000 Total energy: -1470.729708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.729708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.529708 (E_RNA) where: Base-Base interactions energy: -860.992 where: short stacking energy: -354.631 Base-Backbone interact. energy: -0.827 local terms energy: -358.710614 where: bonds (distance) C4'-P energy: -69.438 bonds (distance) P-C4' energy: -62.673 flat angles C4'-P-C4' energy: -71.282 flat angles P-C4'-P energy: -48.799 tors. eta vs tors. theta energy: -106.518 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -1447.833068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.833068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.633068 (E_RNA) where: Base-Base interactions energy: -851.143 where: short stacking energy: -339.382 Base-Backbone interact. energy: 0.108 local terms energy: -337.598022 where: bonds (distance) C4'-P energy: -57.956 bonds (distance) P-C4' energy: -60.301 flat angles C4'-P-C4' energy: -80.224 flat angles P-C4'-P energy: -44.343 tors. eta vs tors. theta energy: -94.773 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -1410.041829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.041829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.041829 (E_RNA) where: Base-Base interactions energy: -834.149 where: short stacking energy: -327.342 Base-Backbone interact. energy: -0.593 local terms energy: -332.299812 where: bonds (distance) C4'-P energy: -60.725 bonds (distance) P-C4' energy: -64.394 flat angles C4'-P-C4' energy: -66.717 flat angles P-C4'-P energy: -44.309 tors. eta vs tors. theta energy: -96.154 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -1292.335818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.335818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.335818 (E_RNA) where: Base-Base interactions energy: -739.562 where: short stacking energy: -290.406 Base-Backbone interact. energy: 1.422 local terms energy: -302.195983 where: bonds (distance) C4'-P energy: -58.489 bonds (distance) P-C4' energy: -53.031 flat angles C4'-P-C4' energy: -65.561 flat angles P-C4'-P energy: -38.708 tors. eta vs tors. theta energy: -86.406 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -1300.013729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.013729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.413729 (E_RNA) where: Base-Base interactions energy: -719.953 where: short stacking energy: -305.888 Base-Backbone interact. energy: -1.176 local terms energy: -323.284639 where: bonds (distance) C4'-P energy: -62.774 bonds (distance) P-C4' energy: -63.327 flat angles C4'-P-C4' energy: -65.779 flat angles P-C4'-P energy: -45.017 tors. eta vs tors. theta energy: -86.388 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -1215.415496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.415496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.415496 (E_RNA) where: Base-Base interactions energy: -684.047 where: short stacking energy: -266.829 Base-Backbone interact. energy: -0.726 local terms energy: -278.641962 where: bonds (distance) C4'-P energy: -62.539 bonds (distance) P-C4' energy: -55.242 flat angles C4'-P-C4' energy: -63.452 flat angles P-C4'-P energy: -30.025 tors. eta vs tors. theta energy: -67.384 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -1251.336899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.336899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.536899 (E_RNA) where: Base-Base interactions energy: -721.826 where: short stacking energy: -278.369 Base-Backbone interact. energy: 2.862 local terms energy: -278.572908 where: bonds (distance) C4'-P energy: -41.869 bonds (distance) P-C4' energy: -56.904 flat angles C4'-P-C4' energy: -57.856 flat angles P-C4'-P energy: -38.613 tors. eta vs tors. theta energy: -83.331 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -1206.899444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.899444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.499444 (E_RNA) where: Base-Base interactions energy: -681.980 where: short stacking energy: -262.230 Base-Backbone interact. energy: 1.017 local terms energy: -286.536432 where: bonds (distance) C4'-P energy: -58.435 bonds (distance) P-C4' energy: -52.350 flat angles C4'-P-C4' energy: -64.677 flat angles P-C4'-P energy: -40.415 tors. eta vs tors. theta energy: -70.659 Dist. restrs. and SS energy: -239.400 (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: 80 Temperature: 0.900000 Total energy: -1513.776145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.776145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.576145 (E_RNA) where: Base-Base interactions energy: -888.174 where: short stacking energy: -363.469 Base-Backbone interact. energy: -1.837 local terms energy: -373.564447 where: bonds (distance) C4'-P energy: -68.056 bonds (distance) P-C4' energy: -72.057 flat angles C4'-P-C4' energy: -79.847 flat angles P-C4'-P energy: -54.284 tors. eta vs tors. theta energy: -99.320 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1509.544592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.544592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.944592 (E_RNA) where: Base-Base interactions energy: -872.672 where: short stacking energy: -373.888 Base-Backbone interact. energy: -3.689 local terms energy: -377.582950 where: bonds (distance) C4'-P energy: -66.875 bonds (distance) P-C4' energy: -59.870 flat angles C4'-P-C4' energy: -82.502 flat angles P-C4'-P energy: -51.922 tors. eta vs tors. theta energy: -116.415 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -1485.701995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.701995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.901995 (E_RNA) where: Base-Base interactions energy: -856.757 where: short stacking energy: -352.914 Base-Backbone interact. energy: -2.123 local terms energy: -373.021864 where: bonds (distance) C4'-P energy: -62.764 bonds (distance) P-C4' energy: -72.321 flat angles C4'-P-C4' energy: -81.679 flat angles P-C4'-P energy: -43.945 tors. eta vs tors. theta energy: -112.313 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -1426.520364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.520364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.120364 (E_RNA) where: Base-Base interactions energy: -820.225 where: short stacking energy: -337.574 Base-Backbone interact. energy: -1.118 local terms energy: -356.777852 where: bonds (distance) C4'-P energy: -66.361 bonds (distance) P-C4' energy: -59.102 flat angles C4'-P-C4' energy: -73.051 flat angles P-C4'-P energy: -51.779 tors. eta vs tors. theta energy: -106.485 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -1388.714307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.714307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.914307 (E_RNA) where: Base-Base interactions energy: -820.471 where: short stacking energy: -323.356 Base-Backbone interact. energy: 0.173 local terms energy: -323.617224 where: bonds (distance) C4'-P energy: -61.121 bonds (distance) P-C4' energy: -51.443 flat angles C4'-P-C4' energy: -59.160 flat angles P-C4'-P energy: -51.798 tors. eta vs tors. theta energy: -100.095 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -1276.079039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.079039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.079039 (E_RNA) where: Base-Base interactions energy: -726.966 where: short stacking energy: -291.224 Base-Backbone interact. energy: 0.446 local terms energy: -297.559452 where: bonds (distance) C4'-P energy: -58.685 bonds (distance) P-C4' energy: -60.463 flat angles C4'-P-C4' energy: -66.277 flat angles P-C4'-P energy: -40.293 tors. eta vs tors. theta energy: -71.841 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -1322.112841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.112841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.912841 (E_RNA) where: Base-Base interactions energy: -743.765 where: short stacking energy: -286.734 Base-Backbone interact. energy: 1.104 local terms energy: -320.251595 where: bonds (distance) C4'-P energy: -62.100 bonds (distance) P-C4' energy: -70.982 flat angles C4'-P-C4' energy: -69.045 flat angles P-C4'-P energy: -39.910 tors. eta vs tors. theta energy: -78.215 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -1217.342666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.342666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.942666 (E_RNA) where: Base-Base interactions energy: -692.484 where: short stacking energy: -265.331 Base-Backbone interact. energy: -2.430 local terms energy: -265.028683 where: bonds (distance) C4'-P energy: -54.727 bonds (distance) P-C4' energy: -42.128 flat angles C4'-P-C4' energy: -59.352 flat angles P-C4'-P energy: -45.937 tors. eta vs tors. theta energy: -62.885 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -1218.450623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.450623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.050623 (E_RNA) where: Base-Base interactions energy: -689.389 where: short stacking energy: -272.011 Base-Backbone interact. energy: 0.523 local terms energy: -290.184221 where: bonds (distance) C4'-P energy: -53.103 bonds (distance) P-C4' energy: -59.970 flat angles C4'-P-C4' energy: -60.216 flat angles P-C4'-P energy: -42.286 tors. eta vs tors. theta energy: -74.610 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -1257.813964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.813964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.613964 (E_RNA) where: Base-Base interactions energy: -727.995 where: short stacking energy: -295.490 Base-Backbone interact. energy: -0.670 local terms energy: -278.948655 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -48.045 flat angles C4'-P-C4' energy: -67.611 flat angles P-C4'-P energy: -49.481 tors. eta vs tors. theta energy: -84.180 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1523.509911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.509911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.909911 (E_RNA) where: Base-Base interactions energy: -890.272 where: short stacking energy: -356.942 Base-Backbone interact. energy: -2.232 local terms energy: -375.405719 where: bonds (distance) C4'-P energy: -68.175 bonds (distance) P-C4' energy: -78.784 flat angles C4'-P-C4' energy: -79.464 flat angles P-C4'-P energy: -47.837 tors. eta vs tors. theta energy: -101.147 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1490.717550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.717550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.517550 (E_RNA) where: Base-Base interactions energy: -859.039 where: short stacking energy: -348.364 Base-Backbone interact. energy: 2.027 local terms energy: -374.505577 where: bonds (distance) C4'-P energy: -64.658 bonds (distance) P-C4' energy: -71.320 flat angles C4'-P-C4' energy: -82.937 flat angles P-C4'-P energy: -49.951 tors. eta vs tors. theta energy: -105.639 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -1456.386396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.386396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.786396 (E_RNA) where: Base-Base interactions energy: -841.060 where: short stacking energy: -348.577 Base-Backbone interact. energy: 2.612 local terms energy: -362.338511 where: bonds (distance) C4'-P energy: -68.472 bonds (distance) P-C4' energy: -55.387 flat angles C4'-P-C4' energy: -75.337 flat angles P-C4'-P energy: -52.863 tors. eta vs tors. theta energy: -110.280 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -1431.487587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.487587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.087587 (E_RNA) where: Base-Base interactions energy: -835.504 where: short stacking energy: -350.798 Base-Backbone interact. energy: 0.474 local terms energy: -348.056960 where: bonds (distance) C4'-P energy: -63.018 bonds (distance) P-C4' energy: -62.382 flat angles C4'-P-C4' energy: -77.976 flat angles P-C4'-P energy: -47.042 tors. eta vs tors. theta energy: -97.638 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -1395.968200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.968200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.968200 (E_RNA) where: Base-Base interactions energy: -822.889 where: short stacking energy: -326.681 Base-Backbone interact. energy: -2.083 local terms energy: -327.996568 where: bonds (distance) C4'-P energy: -62.357 bonds (distance) P-C4' energy: -55.513 flat angles C4'-P-C4' energy: -74.503 flat angles P-C4'-P energy: -32.650 tors. eta vs tors. theta energy: -102.973 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -1312.330439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.330439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.730439 (E_RNA) where: Base-Base interactions energy: -737.107 where: short stacking energy: -289.966 Base-Backbone interact. energy: -0.698 local terms energy: -318.924630 where: bonds (distance) C4'-P energy: -60.148 bonds (distance) P-C4' energy: -58.724 flat angles C4'-P-C4' energy: -69.940 flat angles P-C4'-P energy: -50.136 tors. eta vs tors. theta energy: -79.976 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -1261.135797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.135797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.935797 (E_RNA) where: Base-Base interactions energy: -710.144 where: short stacking energy: -280.125 Base-Backbone interact. energy: 1.323 local terms energy: -302.115048 where: bonds (distance) C4'-P energy: -54.156 bonds (distance) P-C4' energy: -70.523 flat angles C4'-P-C4' energy: -65.627 flat angles P-C4'-P energy: -41.015 tors. eta vs tors. theta energy: -70.794 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -1219.038066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.038066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.238066 (E_RNA) where: Base-Base interactions energy: -682.161 where: short stacking energy: -264.922 Base-Backbone interact. energy: 1.084 local terms energy: -284.161238 where: bonds (distance) C4'-P energy: -50.521 bonds (distance) P-C4' energy: -57.392 flat angles C4'-P-C4' energy: -68.143 flat angles P-C4'-P energy: -38.346 tors. eta vs tors. theta energy: -69.758 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -1234.303439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.303439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.703439 (E_RNA) where: Base-Base interactions energy: -702.270 where: short stacking energy: -283.249 Base-Backbone interact. energy: -1.633 local terms energy: -292.800322 where: bonds (distance) C4'-P energy: -53.070 bonds (distance) P-C4' energy: -66.612 flat angles C4'-P-C4' energy: -67.281 flat angles P-C4'-P energy: -36.443 tors. eta vs tors. theta energy: -69.395 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -1235.767982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.767982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.967982 (E_RNA) where: Base-Base interactions energy: -708.153 where: short stacking energy: -272.867 Base-Backbone interact. energy: 6.182 local terms energy: -288.996730 where: bonds (distance) C4'-P energy: -47.513 bonds (distance) P-C4' energy: -47.724 flat angles C4'-P-C4' energy: -69.128 flat angles P-C4'-P energy: -46.930 tors. eta vs tors. theta energy: -77.701 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1525.919112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.919112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.519112 (E_RNA) where: Base-Base interactions energy: -895.315 where: short stacking energy: -381.169 Base-Backbone interact. energy: -0.368 local terms energy: -372.836402 where: bonds (distance) C4'-P energy: -71.315 bonds (distance) P-C4' energy: -68.539 flat angles C4'-P-C4' energy: -72.839 flat angles P-C4'-P energy: -55.466 tors. eta vs tors. theta energy: -104.677 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1500.497272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.497272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.697272 (E_RNA) where: Base-Base interactions energy: -873.130 where: short stacking energy: -335.122 Base-Backbone interact. energy: -2.223 local terms energy: -371.344468 where: bonds (distance) C4'-P energy: -68.313 bonds (distance) P-C4' energy: -64.956 flat angles C4'-P-C4' energy: -78.078 flat angles P-C4'-P energy: -53.210 tors. eta vs tors. theta energy: -106.788 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -1453.396228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.396228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.196228 (E_RNA) where: Base-Base interactions energy: -844.024 where: short stacking energy: -336.089 Base-Backbone interact. energy: -0.331 local terms energy: -349.841595 where: bonds (distance) C4'-P energy: -66.383 bonds (distance) P-C4' energy: -65.782 flat angles C4'-P-C4' energy: -74.195 flat angles P-C4'-P energy: -49.829 tors. eta vs tors. theta energy: -93.653 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -1412.916029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.916029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.716029 (E_RNA) where: Base-Base interactions energy: -805.932 where: short stacking energy: -330.795 Base-Backbone interact. energy: -1.656 local terms energy: -355.127904 where: bonds (distance) C4'-P energy: -69.049 bonds (distance) P-C4' energy: -57.400 flat angles C4'-P-C4' energy: -75.508 flat angles P-C4'-P energy: -52.637 tors. eta vs tors. theta energy: -100.533 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -1383.000158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.000158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.200158 (E_RNA) where: Base-Base interactions energy: -809.881 where: short stacking energy: -331.435 Base-Backbone interact. energy: -1.684 local terms energy: -335.635253 where: bonds (distance) C4'-P energy: -63.052 bonds (distance) P-C4' energy: -64.190 flat angles C4'-P-C4' energy: -70.391 flat angles P-C4'-P energy: -40.475 tors. eta vs tors. theta energy: -97.527 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -1319.488387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.488387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.088387 (E_RNA) where: Base-Base interactions energy: -751.554 where: short stacking energy: -317.688 Base-Backbone interact. energy: -1.133 local terms energy: -318.400423 where: bonds (distance) C4'-P energy: -56.797 bonds (distance) P-C4' energy: -61.773 flat angles C4'-P-C4' energy: -73.130 flat angles P-C4'-P energy: -42.179 tors. eta vs tors. theta energy: -84.521 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -1272.260035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.260035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.260035 (E_RNA) where: Base-Base interactions energy: -722.838 where: short stacking energy: -295.824 Base-Backbone interact. energy: 1.646 local terms energy: -299.067819 where: bonds (distance) C4'-P energy: -57.705 bonds (distance) P-C4' energy: -50.805 flat angles C4'-P-C4' energy: -68.615 flat angles P-C4'-P energy: -48.707 tors. eta vs tors. theta energy: -73.236 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -1237.485434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.485434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.085434 (E_RNA) where: Base-Base interactions energy: -686.524 where: short stacking energy: -261.551 Base-Backbone interact. energy: -2.058 local terms energy: -309.503291 where: bonds (distance) C4'-P energy: -57.961 bonds (distance) P-C4' energy: -65.988 flat angles C4'-P-C4' energy: -75.222 flat angles P-C4'-P energy: -35.190 tors. eta vs tors. theta energy: -75.141 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -1262.797359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.797359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.797359 (E_RNA) where: Base-Base interactions energy: -709.986 where: short stacking energy: -271.889 Base-Backbone interact. energy: -0.095 local terms energy: -300.715586 where: bonds (distance) C4'-P energy: -47.626 bonds (distance) P-C4' energy: -67.012 flat angles C4'-P-C4' energy: -62.199 flat angles P-C4'-P energy: -39.679 tors. eta vs tors. theta energy: -84.199 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -1251.291996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.291996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.291996 (E_RNA) where: Base-Base interactions energy: -740.391 where: short stacking energy: -286.012 Base-Backbone interact. energy: -1.540 local terms energy: -266.361137 where: bonds (distance) C4'-P energy: -49.789 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -67.991 flat angles P-C4'-P energy: -35.870 tors. eta vs tors. theta energy: -84.172 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1537.075297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.075297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.475297 (E_RNA) where: Base-Base interactions energy: -913.971 where: short stacking energy: -372.843 Base-Backbone interact. energy: -0.648 local terms energy: -366.855487 where: bonds (distance) C4'-P energy: -63.886 bonds (distance) P-C4' energy: -64.279 flat angles C4'-P-C4' energy: -76.401 flat angles P-C4'-P energy: -52.394 tors. eta vs tors. theta energy: -109.896 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1480.332532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.332532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.732532 (E_RNA) where: Base-Base interactions energy: -857.364 where: short stacking energy: -357.452 Base-Backbone interact. energy: -0.597 local terms energy: -366.772036 where: bonds (distance) C4'-P energy: -62.726 bonds (distance) P-C4' energy: -68.834 flat angles C4'-P-C4' energy: -79.929 flat angles P-C4'-P energy: -48.604 tors. eta vs tors. theta energy: -106.678 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -1483.264748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.264748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.664748 (E_RNA) where: Base-Base interactions energy: -865.906 where: short stacking energy: -354.920 Base-Backbone interact. energy: -3.247 local terms energy: -358.511148 where: bonds (distance) C4'-P energy: -54.029 bonds (distance) P-C4' energy: -68.676 flat angles C4'-P-C4' energy: -66.774 flat angles P-C4'-P energy: -59.073 tors. eta vs tors. theta energy: -109.959 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -1394.100651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.100651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.300651 (E_RNA) where: Base-Base interactions energy: -815.112 where: short stacking energy: -330.095 Base-Backbone interact. energy: -1.862 local terms energy: -341.327255 where: bonds (distance) C4'-P energy: -74.072 bonds (distance) P-C4' energy: -50.168 flat angles C4'-P-C4' energy: -71.536 flat angles P-C4'-P energy: -48.129 tors. eta vs tors. theta energy: -97.422 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -1352.554348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.554348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.554348 (E_RNA) where: Base-Base interactions energy: -770.440 where: short stacking energy: -311.835 Base-Backbone interact. energy: -1.176 local terms energy: -337.938583 where: bonds (distance) C4'-P energy: -57.435 bonds (distance) P-C4' energy: -62.241 flat angles C4'-P-C4' energy: -79.450 flat angles P-C4'-P energy: -44.372 tors. eta vs tors. theta energy: -94.441 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -1341.216212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.216212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.816212 (E_RNA) where: Base-Base interactions energy: -770.081 where: short stacking energy: -311.209 Base-Backbone interact. energy: -0.755 local terms energy: -321.980700 where: bonds (distance) C4'-P energy: -50.924 bonds (distance) P-C4' energy: -66.558 flat angles C4'-P-C4' energy: -72.600 flat angles P-C4'-P energy: -49.044 tors. eta vs tors. theta energy: -82.856 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -1275.222389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.222389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.222389 (E_RNA) where: Base-Base interactions energy: -729.850 where: short stacking energy: -309.369 Base-Backbone interact. energy: 0.111 local terms energy: -293.482946 where: bonds (distance) C4'-P energy: -58.640 bonds (distance) P-C4' energy: -54.059 flat angles C4'-P-C4' energy: -66.043 flat angles P-C4'-P energy: -40.108 tors. eta vs tors. theta energy: -74.632 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -1329.372520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.372520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.572520 (E_RNA) where: Base-Base interactions energy: -750.544 where: short stacking energy: -311.855 Base-Backbone interact. energy: -1.918 local terms energy: -323.110491 where: bonds (distance) C4'-P energy: -68.797 bonds (distance) P-C4' energy: -57.899 flat angles C4'-P-C4' energy: -63.346 flat angles P-C4'-P energy: -46.408 tors. eta vs tors. theta energy: -86.661 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -1234.825855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.825855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.225855 (E_RNA) where: Base-Base interactions energy: -694.998 where: short stacking energy: -274.108 Base-Backbone interact. energy: -1.550 local terms energy: -282.678047 where: bonds (distance) C4'-P energy: -54.585 bonds (distance) P-C4' energy: -59.500 flat angles C4'-P-C4' energy: -63.107 flat angles P-C4'-P energy: -35.568 tors. eta vs tors. theta energy: -69.918 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -1256.258589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.258589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.458589 (E_RNA) where: Base-Base interactions energy: -736.837 where: short stacking energy: -295.574 Base-Backbone interact. energy: -1.872 local terms energy: -263.749774 where: bonds (distance) C4'-P energy: -40.418 bonds (distance) P-C4' energy: -43.561 flat angles C4'-P-C4' energy: -58.605 flat angles P-C4'-P energy: -30.767 tors. eta vs tors. theta energy: -90.398 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1542.335146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.335146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.535146 (E_RNA) where: Base-Base interactions energy: -931.198 where: short stacking energy: -379.543 Base-Backbone interact. energy: 1.139 local terms energy: -358.476261 where: bonds (distance) C4'-P energy: -58.840 bonds (distance) P-C4' energy: -71.263 flat angles C4'-P-C4' energy: -81.855 flat angles P-C4'-P energy: -44.771 tors. eta vs tors. theta energy: -101.748 Dist. restrs. and SS energy: -253.800 (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: 84 Temperature: 0.950000 Total energy: -1480.413703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.413703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.213703 (E_RNA) where: Base-Base interactions energy: -857.885 where: short stacking energy: -355.379 Base-Backbone interact. energy: -0.463 local terms energy: -362.865871 where: bonds (distance) C4'-P energy: -64.016 bonds (distance) P-C4' energy: -67.694 flat angles C4'-P-C4' energy: -71.340 flat angles P-C4'-P energy: -52.468 tors. eta vs tors. theta energy: -107.348 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -1479.591290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.591290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.391290 (E_RNA) where: Base-Base interactions energy: -856.310 where: short stacking energy: -354.970 Base-Backbone interact. energy: -0.325 local terms energy: -363.756450 where: bonds (distance) C4'-P energy: -61.702 bonds (distance) P-C4' energy: -67.238 flat angles C4'-P-C4' energy: -74.519 flat angles P-C4'-P energy: -49.202 tors. eta vs tors. theta energy: -111.095 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -1408.995922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.995922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.795922 (E_RNA) where: Base-Base interactions energy: -815.751 where: short stacking energy: -322.917 Base-Backbone interact. energy: -0.937 local terms energy: -351.108285 where: bonds (distance) C4'-P energy: -65.408 bonds (distance) P-C4' energy: -73.698 flat angles C4'-P-C4' energy: -69.409 flat angles P-C4'-P energy: -40.544 tors. eta vs tors. theta energy: -102.049 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -1388.232423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.232423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.432423 (E_RNA) where: Base-Base interactions energy: -811.038 where: short stacking energy: -322.877 Base-Backbone interact. energy: -1.068 local terms energy: -331.326220 where: bonds (distance) C4'-P energy: -59.348 bonds (distance) P-C4' energy: -56.911 flat angles C4'-P-C4' energy: -69.307 flat angles P-C4'-P energy: -50.160 tors. eta vs tors. theta energy: -95.600 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -1343.359007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.359007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.359007 (E_RNA) where: Base-Base interactions energy: -786.136 where: short stacking energy: -308.785 Base-Backbone interact. energy: -0.337 local terms energy: -304.885304 where: bonds (distance) C4'-P energy: -55.689 bonds (distance) P-C4' energy: -47.227 flat angles C4'-P-C4' energy: -70.584 flat angles P-C4'-P energy: -40.155 tors. eta vs tors. theta energy: -91.230 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -1281.489685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.489685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.489685 (E_RNA) where: Base-Base interactions energy: -724.416 where: short stacking energy: -309.966 Base-Backbone interact. energy: 0.760 local terms energy: -305.833920 where: bonds (distance) C4'-P energy: -54.869 bonds (distance) P-C4' energy: -55.385 flat angles C4'-P-C4' energy: -72.957 flat angles P-C4'-P energy: -33.604 tors. eta vs tors. theta energy: -89.019 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -1239.473791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.473791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.673791 (E_RNA) where: Base-Base interactions energy: -687.669 where: short stacking energy: -269.608 Base-Backbone interact. energy: -1.048 local terms energy: -296.956327 where: bonds (distance) C4'-P energy: -67.349 bonds (distance) P-C4' energy: -51.217 flat angles C4'-P-C4' energy: -57.639 flat angles P-C4'-P energy: -47.359 tors. eta vs tors. theta energy: -73.392 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -1274.786511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.786511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.386511 (E_RNA) where: Base-Base interactions energy: -721.481 where: short stacking energy: -279.641 Base-Backbone interact. energy: 2.679 local terms energy: -298.584070 where: bonds (distance) C4'-P energy: -57.080 bonds (distance) P-C4' energy: -51.901 flat angles C4'-P-C4' energy: -64.187 flat angles P-C4'-P energy: -47.932 tors. eta vs tors. theta energy: -77.484 Dist. restrs. and SS energy: -257.400 (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: 84 Temperature: 1.350000 Total energy: -1224.708226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.708226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.708226 (E_RNA) where: Base-Base interactions energy: -690.955 where: short stacking energy: -266.611 Base-Backbone interact. energy: -2.074 local terms energy: -279.678711 where: bonds (distance) C4'-P energy: -54.888 bonds (distance) P-C4' energy: -65.551 flat angles C4'-P-C4' energy: -51.703 flat angles P-C4'-P energy: -29.039 tors. eta vs tors. theta energy: -78.497 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1539.953758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.953758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.553758 (E_RNA) where: Base-Base interactions energy: -898.355 where: short stacking energy: -377.581 Base-Backbone interact. energy: -1.693 local terms energy: -382.505056 where: bonds (distance) C4'-P energy: -70.382 bonds (distance) P-C4' energy: -66.970 flat angles C4'-P-C4' energy: -82.027 flat angles P-C4'-P energy: -52.920 tors. eta vs tors. theta energy: -110.206 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1489.500077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.500077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.100077 (E_RNA) where: Base-Base interactions energy: -859.840 where: short stacking energy: -353.443 Base-Backbone interact. energy: -2.562 local terms energy: -369.699006 where: bonds (distance) C4'-P energy: -64.053 bonds (distance) P-C4' energy: -75.336 flat angles C4'-P-C4' energy: -80.678 flat angles P-C4'-P energy: -52.676 tors. eta vs tors. theta energy: -96.957 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -1443.292816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.292816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.492816 (E_RNA) where: Base-Base interactions energy: -836.036 where: short stacking energy: -342.980 Base-Backbone interact. energy: -0.958 local terms energy: -352.498716 where: bonds (distance) C4'-P energy: -67.025 bonds (distance) P-C4' energy: -49.226 flat angles C4'-P-C4' energy: -78.972 flat angles P-C4'-P energy: -52.829 tors. eta vs tors. theta energy: -104.446 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -1415.959401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.959401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.559401 (E_RNA) where: Base-Base interactions energy: -820.201 where: short stacking energy: -341.762 Base-Backbone interact. energy: -1.652 local terms energy: -336.706286 where: bonds (distance) C4'-P energy: -61.975 bonds (distance) P-C4' energy: -55.526 flat angles C4'-P-C4' energy: -70.949 flat angles P-C4'-P energy: -49.115 tors. eta vs tors. theta energy: -99.141 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -1383.495944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.495944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.095944 (E_RNA) where: Base-Base interactions energy: -820.747 where: short stacking energy: -330.909 Base-Backbone interact. energy: -1.179 local terms energy: -322.169997 where: bonds (distance) C4'-P energy: -54.066 bonds (distance) P-C4' energy: -51.845 flat angles C4'-P-C4' energy: -75.774 flat angles P-C4'-P energy: -35.865 tors. eta vs tors. theta energy: -104.620 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -1361.134911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.134911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.734911 (E_RNA) where: Base-Base interactions energy: -786.304 where: short stacking energy: -315.265 Base-Backbone interact. energy: -0.884 local terms energy: -316.547544 where: bonds (distance) C4'-P energy: -51.613 bonds (distance) P-C4' energy: -68.304 flat angles C4'-P-C4' energy: -63.889 flat angles P-C4'-P energy: -45.072 tors. eta vs tors. theta energy: -87.670 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -1291.599151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.599151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.799151 (E_RNA) where: Base-Base interactions energy: -734.164 where: short stacking energy: -288.330 Base-Backbone interact. energy: -1.061 local terms energy: -302.574261 where: bonds (distance) C4'-P energy: -60.033 bonds (distance) P-C4' energy: -51.779 flat angles C4'-P-C4' energy: -74.564 flat angles P-C4'-P energy: -39.276 tors. eta vs tors. theta energy: -76.923 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -1307.825428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.825428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.825428 (E_RNA) where: Base-Base interactions energy: -734.924 where: short stacking energy: -289.849 Base-Backbone interact. energy: 0.254 local terms energy: -321.155062 where: bonds (distance) C4'-P energy: -63.070 bonds (distance) P-C4' energy: -56.860 flat angles C4'-P-C4' energy: -68.565 flat angles P-C4'-P energy: -47.611 tors. eta vs tors. theta energy: -85.049 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -1285.748595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.748595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.348595 (E_RNA) where: Base-Base interactions energy: -747.846 where: short stacking energy: -301.121 Base-Backbone interact. energy: -1.814 local terms energy: -287.688834 where: bonds (distance) C4'-P energy: -55.995 bonds (distance) P-C4' energy: -40.717 flat angles C4'-P-C4' energy: -61.452 flat angles P-C4'-P energy: -42.846 tors. eta vs tors. theta energy: -86.678 Dist. restrs. and SS energy: -248.400 (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: 85 Temperature: 1.350000 Total energy: -1218.156564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.156564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.756564 (E_RNA) where: Base-Base interactions energy: -694.228 where: short stacking energy: -259.871 Base-Backbone interact. energy: -2.464 local terms energy: -273.064766 where: bonds (distance) C4'-P energy: -46.644 bonds (distance) P-C4' energy: -63.121 flat angles C4'-P-C4' energy: -61.043 flat angles P-C4'-P energy: -29.318 tors. eta vs tors. theta energy: -72.938 Dist. restrs. and SS energy: -248.400 (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: 86 Temperature: 0.900000 Total energy: -1518.956478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.956478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.556478 (E_RNA) where: Base-Base interactions energy: -897.805 where: short stacking energy: -344.403 Base-Backbone interact. energy: 0.361 local terms energy: -364.112633 where: bonds (distance) C4'-P energy: -70.858 bonds (distance) P-C4' energy: -63.106 flat angles C4'-P-C4' energy: -70.445 flat angles P-C4'-P energy: -51.852 tors. eta vs tors. theta energy: -107.852 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1481.245214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.245214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.845214 (E_RNA) where: Base-Base interactions energy: -873.167 where: short stacking energy: -351.340 Base-Backbone interact. energy: -1.303 local terms energy: -349.375433 where: bonds (distance) C4'-P energy: -67.115 bonds (distance) P-C4' energy: -58.326 flat angles C4'-P-C4' energy: -67.843 flat angles P-C4'-P energy: -48.588 tors. eta vs tors. theta energy: -107.504 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -1461.432213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.432213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.032213 (E_RNA) where: Base-Base interactions energy: -836.626 where: short stacking energy: -345.252 Base-Backbone interact. energy: -1.047 local terms energy: -366.358622 where: bonds (distance) C4'-P energy: -65.952 bonds (distance) P-C4' energy: -64.037 flat angles C4'-P-C4' energy: -77.785 flat angles P-C4'-P energy: -46.733 tors. eta vs tors. theta energy: -111.851 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -1426.034753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.034753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.434753 (E_RNA) where: Base-Base interactions energy: -815.784 where: short stacking energy: -327.056 Base-Backbone interact. energy: 0.095 local terms energy: -354.745149 where: bonds (distance) C4'-P energy: -62.612 bonds (distance) P-C4' energy: -66.571 flat angles C4'-P-C4' energy: -73.972 flat angles P-C4'-P energy: -54.098 tors. eta vs tors. theta energy: -97.492 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -1379.945666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.945666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.145666 (E_RNA) where: Base-Base interactions energy: -796.601 where: short stacking energy: -310.209 Base-Backbone interact. energy: 4.318 local terms energy: -333.862610 where: bonds (distance) C4'-P energy: -68.180 bonds (distance) P-C4' energy: -63.703 flat angles C4'-P-C4' energy: -77.239 flat angles P-C4'-P energy: -40.040 tors. eta vs tors. theta energy: -84.701 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -1384.728052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.728052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.528052 (E_RNA) where: Base-Base interactions energy: -821.429 where: short stacking energy: -336.413 Base-Backbone interact. energy: -1.134 local terms energy: -320.964751 where: bonds (distance) C4'-P energy: -50.154 bonds (distance) P-C4' energy: -60.595 flat angles C4'-P-C4' energy: -72.021 flat angles P-C4'-P energy: -39.714 tors. eta vs tors. theta energy: -98.481 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -1307.975501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.975501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.775501 (E_RNA) where: Base-Base interactions energy: -738.710 where: short stacking energy: -291.950 Base-Backbone interact. energy: -1.712 local terms energy: -317.353415 where: bonds (distance) C4'-P energy: -56.749 bonds (distance) P-C4' energy: -57.586 flat angles C4'-P-C4' energy: -68.717 flat angles P-C4'-P energy: -54.453 tors. eta vs tors. theta energy: -79.847 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -1238.654170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.654170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.054170 (E_RNA) where: Base-Base interactions energy: -702.341 where: short stacking energy: -274.349 Base-Backbone interact. energy: 0.507 local terms energy: -290.220662 where: bonds (distance) C4'-P energy: -51.379 bonds (distance) P-C4' energy: -53.115 flat angles C4'-P-C4' energy: -66.147 flat angles P-C4'-P energy: -40.895 tors. eta vs tors. theta energy: -78.686 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -1250.200193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.200193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.600193 (E_RNA) where: Base-Base interactions energy: -704.450 where: short stacking energy: -275.607 Base-Backbone interact. energy: 0.794 local terms energy: -290.943892 where: bonds (distance) C4'-P energy: -53.550 bonds (distance) P-C4' energy: -56.220 flat angles C4'-P-C4' energy: -63.726 flat angles P-C4'-P energy: -40.849 tors. eta vs tors. theta energy: -76.599 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -1198.168930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.168930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.368930 (E_RNA) where: Base-Base interactions energy: -669.875 where: short stacking energy: -256.206 Base-Backbone interact. energy: 0.553 local terms energy: -275.047629 where: bonds (distance) C4'-P energy: -48.023 bonds (distance) P-C4' energy: -59.380 flat angles C4'-P-C4' energy: -60.075 flat angles P-C4'-P energy: -36.621 tors. eta vs tors. theta energy: -70.948 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1519.217433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.217433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.617433 (E_RNA) where: Base-Base interactions energy: -900.965 where: short stacking energy: -365.631 Base-Backbone interact. energy: 0.067 local terms energy: -362.719056 where: bonds (distance) C4'-P energy: -63.591 bonds (distance) P-C4' energy: -62.045 flat angles C4'-P-C4' energy: -86.131 flat angles P-C4'-P energy: -43.732 tors. eta vs tors. theta energy: -107.220 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1476.584063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.584063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.784063 (E_RNA) where: Base-Base interactions energy: -866.585 where: short stacking energy: -348.189 Base-Backbone interact. energy: -1.231 local terms energy: -354.968136 where: bonds (distance) C4'-P energy: -53.441 bonds (distance) P-C4' energy: -72.550 flat angles C4'-P-C4' energy: -69.932 flat angles P-C4'-P energy: -55.876 tors. eta vs tors. theta energy: -103.169 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -1487.824346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.824346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.424346 (E_RNA) where: Base-Base interactions energy: -865.683 where: short stacking energy: -339.698 Base-Backbone interact. energy: -2.666 local terms energy: -362.074540 where: bonds (distance) C4'-P energy: -61.905 bonds (distance) P-C4' energy: -63.280 flat angles C4'-P-C4' energy: -73.537 flat angles P-C4'-P energy: -53.295 tors. eta vs tors. theta energy: -110.057 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -1431.631489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.631489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.431489 (E_RNA) where: Base-Base interactions energy: -824.979 where: short stacking energy: -342.999 Base-Backbone interact. energy: -1.360 local terms energy: -346.092917 where: bonds (distance) C4'-P energy: -62.827 bonds (distance) P-C4' energy: -61.504 flat angles C4'-P-C4' energy: -73.226 flat angles P-C4'-P energy: -48.330 tors. eta vs tors. theta energy: -100.205 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -1356.147899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.147899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.347899 (E_RNA) where: Base-Base interactions energy: -793.576 where: short stacking energy: -307.059 Base-Backbone interact. energy: -1.058 local terms energy: -307.713796 where: bonds (distance) C4'-P energy: -43.604 bonds (distance) P-C4' energy: -58.297 flat angles C4'-P-C4' energy: -72.502 flat angles P-C4'-P energy: -49.333 tors. eta vs tors. theta energy: -83.978 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -1361.689198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.689198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.289198 (E_RNA) where: Base-Base interactions energy: -806.718 where: short stacking energy: -333.246 Base-Backbone interact. energy: 1.675 local terms energy: -317.246042 where: bonds (distance) C4'-P energy: -49.378 bonds (distance) P-C4' energy: -56.236 flat angles C4'-P-C4' energy: -71.483 flat angles P-C4'-P energy: -42.867 tors. eta vs tors. theta energy: -97.282 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -1308.652320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.652320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.652320 (E_RNA) where: Base-Base interactions energy: -752.152 where: short stacking energy: -297.755 Base-Backbone interact. energy: -0.604 local terms energy: -303.896890 where: bonds (distance) C4'-P energy: -60.281 bonds (distance) P-C4' energy: -51.158 flat angles C4'-P-C4' energy: -60.798 flat angles P-C4'-P energy: -41.302 tors. eta vs tors. theta energy: -90.358 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -1293.197852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.197852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.997852 (E_RNA) where: Base-Base interactions energy: -732.490 where: short stacking energy: -286.674 Base-Backbone interact. energy: -1.285 local terms energy: -309.222372 where: bonds (distance) C4'-P energy: -60.706 bonds (distance) P-C4' energy: -67.704 flat angles C4'-P-C4' energy: -62.461 flat angles P-C4'-P energy: -32.559 tors. eta vs tors. theta energy: -85.792 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -1188.373679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.373679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.373679 (E_RNA) where: Base-Base interactions energy: -691.216 where: short stacking energy: -249.795 Base-Backbone interact. energy: -0.988 local terms energy: -244.170177 where: bonds (distance) C4'-P energy: -47.522 bonds (distance) P-C4' energy: -40.282 flat angles C4'-P-C4' energy: -61.615 flat angles P-C4'-P energy: -36.777 tors. eta vs tors. theta energy: -57.975 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -1243.233836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.233836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.033836 (E_RNA) where: Base-Base interactions energy: -695.604 where: short stacking energy: -290.361 Base-Backbone interact. energy: -1.885 local terms energy: -304.544791 where: bonds (distance) C4'-P energy: -62.583 bonds (distance) P-C4' energy: -54.988 flat angles C4'-P-C4' energy: -74.869 flat angles P-C4'-P energy: -37.919 tors. eta vs tors. theta energy: -74.186 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1534.783659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.783659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.183659 (E_RNA) where: Base-Base interactions energy: -924.089 where: short stacking energy: -369.075 Base-Backbone interact. energy: 2.748 local terms energy: -357.842558 where: bonds (distance) C4'-P energy: -62.191 bonds (distance) P-C4' energy: -66.253 flat angles C4'-P-C4' energy: -77.055 flat angles P-C4'-P energy: -45.549 tors. eta vs tors. theta energy: -106.795 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1488.568477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.568477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.568477 (E_RNA) where: Base-Base interactions energy: -849.959 where: short stacking energy: -363.258 Base-Backbone interact. energy: -0.501 local terms energy: -386.108094 where: bonds (distance) C4'-P energy: -78.312 bonds (distance) P-C4' energy: -64.797 flat angles C4'-P-C4' energy: -81.585 flat angles P-C4'-P energy: -48.290 tors. eta vs tors. theta energy: -113.124 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -1460.379302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.379302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.379302 (E_RNA) where: Base-Base interactions energy: -836.714 where: short stacking energy: -339.666 Base-Backbone interact. energy: 1.466 local terms energy: -373.131191 where: bonds (distance) C4'-P energy: -70.728 bonds (distance) P-C4' energy: -74.968 flat angles C4'-P-C4' energy: -62.217 flat angles P-C4'-P energy: -65.398 tors. eta vs tors. theta energy: -99.821 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -1439.914709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.914709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.314709 (E_RNA) where: Base-Base interactions energy: -825.166 where: short stacking energy: -335.276 Base-Backbone interact. energy: 1.623 local terms energy: -360.771592 where: bonds (distance) C4'-P energy: -66.624 bonds (distance) P-C4' energy: -64.059 flat angles C4'-P-C4' energy: -79.803 flat angles P-C4'-P energy: -47.954 tors. eta vs tors. theta energy: -102.333 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -1392.126696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.126696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.926696 (E_RNA) where: Base-Base interactions energy: -835.544 where: short stacking energy: -343.420 Base-Backbone interact. energy: 0.481 local terms energy: -315.864061 where: bonds (distance) C4'-P energy: -60.728 bonds (distance) P-C4' energy: -57.437 flat angles C4'-P-C4' energy: -67.577 flat angles P-C4'-P energy: -32.895 tors. eta vs tors. theta energy: -97.227 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -1329.920717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.920717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.720717 (E_RNA) where: Base-Base interactions energy: -763.263 where: short stacking energy: -297.491 Base-Backbone interact. energy: -0.036 local terms energy: -316.421169 where: bonds (distance) C4'-P energy: -62.378 bonds (distance) P-C4' energy: -63.791 flat angles C4'-P-C4' energy: -69.821 flat angles P-C4'-P energy: -44.801 tors. eta vs tors. theta energy: -75.630 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -1313.014770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.014770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.614770 (E_RNA) where: Base-Base interactions energy: -746.445 where: short stacking energy: -297.291 Base-Backbone interact. energy: -0.853 local terms energy: -317.316313 where: bonds (distance) C4'-P energy: -57.591 bonds (distance) P-C4' energy: -69.928 flat angles C4'-P-C4' energy: -71.640 flat angles P-C4'-P energy: -32.146 tors. eta vs tors. theta energy: -86.011 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -1296.648105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.648105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.448105 (E_RNA) where: Base-Base interactions energy: -756.236 where: short stacking energy: -298.995 Base-Backbone interact. energy: 0.595 local terms energy: -290.806995 where: bonds (distance) C4'-P energy: -52.752 bonds (distance) P-C4' energy: -62.251 flat angles C4'-P-C4' energy: -59.751 flat angles P-C4'-P energy: -33.781 tors. eta vs tors. theta energy: -82.272 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -1250.595076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.595076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.195076 (E_RNA) where: Base-Base interactions energy: -710.604 where: short stacking energy: -279.210 Base-Backbone interact. energy: -0.413 local terms energy: -291.178232 where: bonds (distance) C4'-P energy: -52.431 bonds (distance) P-C4' energy: -56.931 flat angles C4'-P-C4' energy: -59.766 flat angles P-C4'-P energy: -46.140 tors. eta vs tors. theta energy: -75.911 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -1201.319424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.319424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.919424 (E_RNA) where: Base-Base interactions energy: -697.418 where: short stacking energy: -264.253 Base-Backbone interact. energy: 4.486 local terms energy: -259.988103 where: bonds (distance) C4'-P energy: -37.406 bonds (distance) P-C4' energy: -59.468 flat angles C4'-P-C4' energy: -64.950 flat angles P-C4'-P energy: -33.280 tors. eta vs tors. theta energy: -64.883 Dist. restrs. and SS energy: -248.400 (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: 89 Temperature: 0.900000 Total energy: -1532.567089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.567089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.767089 (E_RNA) where: Base-Base interactions energy: -898.849 where: short stacking energy: -368.198 Base-Backbone interact. energy: -1.370 local terms energy: -378.547762 where: bonds (distance) C4'-P energy: -80.156 bonds (distance) P-C4' energy: -58.920 flat angles C4'-P-C4' energy: -76.630 flat angles P-C4'-P energy: -59.129 tors. eta vs tors. theta energy: -103.712 Dist. restrs. and SS energy: -253.800 (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: 89 Temperature: 0.950000 Total energy: -1491.790265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.790265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.790265 (E_RNA) where: Base-Base interactions energy: -861.098 where: short stacking energy: -353.022 Base-Backbone interact. energy: 0.128 local terms energy: -378.820299 where: bonds (distance) C4'-P energy: -64.116 bonds (distance) P-C4' energy: -69.154 flat angles C4'-P-C4' energy: -74.835 flat angles P-C4'-P energy: -64.083 tors. eta vs tors. theta energy: -106.632 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -1479.961295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.961295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.561295 (E_RNA) where: Base-Base interactions energy: -855.527 where: short stacking energy: -341.420 Base-Backbone interact. energy: -1.433 local terms energy: -365.602040 where: bonds (distance) C4'-P energy: -61.042 bonds (distance) P-C4' energy: -63.908 flat angles C4'-P-C4' energy: -76.228 flat angles P-C4'-P energy: -57.235 tors. eta vs tors. theta energy: -107.188 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -1417.618725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.618725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.618725 (E_RNA) where: Base-Base interactions energy: -850.300 where: short stacking energy: -339.901 Base-Backbone interact. energy: 0.982 local terms energy: -325.300790 where: bonds (distance) C4'-P energy: -62.866 bonds (distance) P-C4' energy: -49.445 flat angles C4'-P-C4' energy: -62.390 flat angles P-C4'-P energy: -50.126 tors. eta vs tors. theta energy: -100.473 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -1415.110824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.110824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.910824 (E_RNA) where: Base-Base interactions energy: -816.451 where: short stacking energy: -332.901 Base-Backbone interact. energy: -0.671 local terms energy: -347.788565 where: bonds (distance) C4'-P energy: -59.949 bonds (distance) P-C4' energy: -62.571 flat angles C4'-P-C4' energy: -70.614 flat angles P-C4'-P energy: -54.662 tors. eta vs tors. theta energy: -99.993 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -1365.407665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.407665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.007665 (E_RNA) where: Base-Base interactions energy: -778.648 where: short stacking energy: -318.994 Base-Backbone interact. energy: -3.059 local terms energy: -335.300634 where: bonds (distance) C4'-P energy: -61.339 bonds (distance) P-C4' energy: -61.603 flat angles C4'-P-C4' energy: -75.462 flat angles P-C4'-P energy: -44.596 tors. eta vs tors. theta energy: -92.301 Dist. restrs. and SS energy: -248.400 (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: 89 Temperature: 1.200000 Total energy: -1290.054941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.054941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.254941 (E_RNA) where: Base-Base interactions energy: -738.916 where: short stacking energy: -295.535 Base-Backbone interact. energy: -1.860 local terms energy: -295.479413 where: bonds (distance) C4'-P energy: -53.583 bonds (distance) P-C4' energy: -64.104 flat angles C4'-P-C4' energy: -65.686 flat angles P-C4'-P energy: -35.283 tors. eta vs tors. theta energy: -76.824 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -1303.671845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.671845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.471845 (E_RNA) where: Base-Base interactions energy: -737.119 where: short stacking energy: -300.935 Base-Backbone interact. energy: -0.394 local terms energy: -315.959240 where: bonds (distance) C4'-P energy: -62.635 bonds (distance) P-C4' energy: -63.894 flat angles C4'-P-C4' energy: -63.624 flat angles P-C4'-P energy: -40.271 tors. eta vs tors. theta energy: -85.535 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -1253.753363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.753363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.153363 (E_RNA) where: Base-Base interactions energy: -706.061 where: short stacking energy: -280.552 Base-Backbone interact. energy: -0.440 local terms energy: -291.652483 where: bonds (distance) C4'-P energy: -55.969 bonds (distance) P-C4' energy: -63.788 flat angles C4'-P-C4' energy: -56.972 flat angles P-C4'-P energy: -43.504 tors. eta vs tors. theta energy: -71.420 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -1218.165788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.165788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.765788 (E_RNA) where: Base-Base interactions energy: -686.898 where: short stacking energy: -269.182 Base-Backbone interact. energy: -2.353 local terms energy: -280.514200 where: bonds (distance) C4'-P energy: -51.505 bonds (distance) P-C4' energy: -54.887 flat angles C4'-P-C4' energy: -57.034 flat angles P-C4'-P energy: -43.498 tors. eta vs tors. theta energy: -73.591 Dist. restrs. and SS energy: -248.400 (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: 90 Temperature: 0.900000 Total energy: -1528.149866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.149866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.549866 (E_RNA) where: Base-Base interactions energy: -906.465 where: short stacking energy: -359.634 Base-Backbone interact. energy: -0.770 local terms energy: -365.315569 where: bonds (distance) C4'-P energy: -69.892 bonds (distance) P-C4' energy: -71.454 flat angles C4'-P-C4' energy: -74.696 flat angles P-C4'-P energy: -47.809 tors. eta vs tors. theta energy: -101.465 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1465.212424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.212424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.612424 (E_RNA) where: Base-Base interactions energy: -841.644 where: short stacking energy: -361.098 Base-Backbone interact. energy: -2.800 local terms energy: -365.168873 where: bonds (distance) C4'-P energy: -63.362 bonds (distance) P-C4' energy: -66.968 flat angles C4'-P-C4' energy: -82.659 flat angles P-C4'-P energy: -48.945 tors. eta vs tors. theta energy: -103.236 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -1467.507243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.507243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.907243 (E_RNA) where: Base-Base interactions energy: -845.793 where: short stacking energy: -346.530 Base-Backbone interact. energy: 0.029 local terms energy: -366.142995 where: bonds (distance) C4'-P energy: -64.433 bonds (distance) P-C4' energy: -74.670 flat angles C4'-P-C4' energy: -76.754 flat angles P-C4'-P energy: -52.818 tors. eta vs tors. theta energy: -97.468 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -1401.664999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.664999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.264999 (E_RNA) where: Base-Base interactions energy: -829.379 where: short stacking energy: -349.511 Base-Backbone interact. energy: -0.303 local terms energy: -332.583727 where: bonds (distance) C4'-P energy: -58.670 bonds (distance) P-C4' energy: -57.146 flat angles C4'-P-C4' energy: -68.497 flat angles P-C4'-P energy: -48.570 tors. eta vs tors. theta energy: -99.700 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -1406.349063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.349063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.149063 (E_RNA) where: Base-Base interactions energy: -796.361 where: short stacking energy: -332.956 Base-Backbone interact. energy: -0.719 local terms energy: -350.068985 where: bonds (distance) C4'-P energy: -56.269 bonds (distance) P-C4' energy: -62.331 flat angles C4'-P-C4' energy: -78.587 flat angles P-C4'-P energy: -55.434 tors. eta vs tors. theta energy: -97.448 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -1335.117984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.117984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.917984 (E_RNA) where: Base-Base interactions energy: -774.844 where: short stacking energy: -295.968 Base-Backbone interact. energy: -2.043 local terms energy: -308.030675 where: bonds (distance) C4'-P energy: -65.796 bonds (distance) P-C4' energy: -52.319 flat angles C4'-P-C4' energy: -65.843 flat angles P-C4'-P energy: -39.575 tors. eta vs tors. theta energy: -84.497 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -1346.482500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.482500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.282500 (E_RNA) where: Base-Base interactions energy: -775.524 where: short stacking energy: -302.648 Base-Backbone interact. energy: 1.311 local terms energy: -322.069049 where: bonds (distance) C4'-P energy: -60.518 bonds (distance) P-C4' energy: -51.563 flat angles C4'-P-C4' energy: -70.805 flat angles P-C4'-P energy: -47.023 tors. eta vs tors. theta energy: -92.161 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -1274.719160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.719160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.119160 (E_RNA) where: Base-Base interactions energy: -729.911 where: short stacking energy: -280.014 Base-Backbone interact. energy: -1.289 local terms energy: -287.919565 where: bonds (distance) C4'-P energy: -54.147 bonds (distance) P-C4' energy: -64.337 flat angles C4'-P-C4' energy: -62.294 flat angles P-C4'-P energy: -44.706 tors. eta vs tors. theta energy: -62.436 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -1214.800508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.800508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.800508 (E_RNA) where: Base-Base interactions energy: -704.090 where: short stacking energy: -278.801 Base-Backbone interact. energy: 0.844 local terms energy: -268.554347 where: bonds (distance) C4'-P energy: -46.772 bonds (distance) P-C4' energy: -51.874 flat angles C4'-P-C4' energy: -60.549 flat angles P-C4'-P energy: -40.379 tors. eta vs tors. theta energy: -68.980 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -1234.259605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.259605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.659605 (E_RNA) where: Base-Base interactions energy: -712.896 where: short stacking energy: -290.413 Base-Backbone interact. energy: -0.631 local terms energy: -274.132542 where: bonds (distance) C4'-P energy: -45.188 bonds (distance) P-C4' energy: -53.770 flat angles C4'-P-C4' energy: -56.514 flat angles P-C4'-P energy: -43.229 tors. eta vs tors. theta energy: -75.431 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1542.569545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.569545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.369545 (E_RNA) where: Base-Base interactions energy: -914.814 where: short stacking energy: -363.602 Base-Backbone interact. energy: -0.701 local terms energy: -367.853573 where: bonds (distance) C4'-P energy: -66.677 bonds (distance) P-C4' energy: -66.587 flat angles C4'-P-C4' energy: -71.873 flat angles P-C4'-P energy: -54.934 tors. eta vs tors. theta energy: -107.783 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1494.683620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.683620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.483620 (E_RNA) where: Base-Base interactions energy: -868.172 where: short stacking energy: -363.798 Base-Backbone interact. energy: -0.918 local terms energy: -366.393453 where: bonds (distance) C4'-P energy: -66.911 bonds (distance) P-C4' energy: -66.504 flat angles C4'-P-C4' energy: -78.994 flat angles P-C4'-P energy: -51.297 tors. eta vs tors. theta energy: -102.688 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -1439.480827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.480827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.480827 (E_RNA) where: Base-Base interactions energy: -857.891 where: short stacking energy: -358.273 Base-Backbone interact. energy: 1.028 local terms energy: -330.617832 where: bonds (distance) C4'-P energy: -52.387 bonds (distance) P-C4' energy: -59.064 flat angles C4'-P-C4' energy: -63.884 flat angles P-C4'-P energy: -54.543 tors. eta vs tors. theta energy: -100.739 Dist. restrs. and SS energy: -252.000 (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: 10 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -1395.244241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.244241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.444241 (E_RNA) where: Base-Base interactions energy: -825.420 where: short stacking energy: -344.070 Base-Backbone interact. energy: -0.693 local terms energy: -333.331297 where: bonds (distance) C4'-P energy: -63.150 bonds (distance) P-C4' energy: -59.525 flat angles C4'-P-C4' energy: -66.138 flat angles P-C4'-P energy: -42.877 tors. eta vs tors. theta energy: -101.641 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -1418.745916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.745916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.345916 (E_RNA) where: Base-Base interactions energy: -820.974 where: short stacking energy: -325.155 Base-Backbone interact. energy: -0.661 local terms energy: -339.710458 where: bonds (distance) C4'-P energy: -68.255 bonds (distance) P-C4' energy: -56.027 flat angles C4'-P-C4' energy: -74.544 flat angles P-C4'-P energy: -42.540 tors. eta vs tors. theta energy: -98.344 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -1340.480187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.480187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.480187 (E_RNA) where: Base-Base interactions energy: -754.283 where: short stacking energy: -310.217 Base-Backbone interact. energy: -2.704 local terms energy: -331.492892 where: bonds (distance) C4'-P energy: -60.049 bonds (distance) P-C4' energy: -64.035 flat angles C4'-P-C4' energy: -70.689 flat angles P-C4'-P energy: -51.173 tors. eta vs tors. theta energy: -85.547 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -1352.092377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.092377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.892377 (E_RNA) where: Base-Base interactions energy: -771.108 where: short stacking energy: -322.949 Base-Backbone interact. energy: 0.442 local terms energy: -331.226400 where: bonds (distance) C4'-P energy: -53.582 bonds (distance) P-C4' energy: -61.185 flat angles C4'-P-C4' energy: -68.171 flat angles P-C4'-P energy: -48.127 tors. eta vs tors. theta energy: -100.162 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -1280.547633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.547633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.347633 (E_RNA) where: Base-Base interactions energy: -731.937 where: short stacking energy: -282.622 Base-Backbone interact. energy: -1.097 local terms energy: -297.312828 where: bonds (distance) C4'-P energy: -50.639 bonds (distance) P-C4' energy: -60.308 flat angles C4'-P-C4' energy: -63.748 flat angles P-C4'-P energy: -46.241 tors. eta vs tors. theta energy: -76.377 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -1228.698335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.698335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.298335 (E_RNA) where: Base-Base interactions energy: -677.780 where: short stacking energy: -264.980 Base-Backbone interact. energy: -1.596 local terms energy: -300.922423 where: bonds (distance) C4'-P energy: -60.999 bonds (distance) P-C4' energy: -58.135 flat angles C4'-P-C4' energy: -71.348 flat angles P-C4'-P energy: -38.065 tors. eta vs tors. theta energy: -72.376 Dist. restrs. and SS energy: -248.400 (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: 91 Temperature: 1.350000 Total energy: -1258.569800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.569800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.369800 (E_RNA) where: Base-Base interactions energy: -718.007 where: short stacking energy: -293.674 Base-Backbone interact. energy: -0.911 local terms energy: -289.452308 where: bonds (distance) C4'-P energy: -47.785 bonds (distance) P-C4' energy: -59.262 flat angles C4'-P-C4' energy: -59.531 flat angles P-C4'-P energy: -43.735 tors. eta vs tors. theta energy: -79.140 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1520.220834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.220834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.820834 (E_RNA) where: Base-Base interactions energy: -898.417 where: short stacking energy: -363.219 Base-Backbone interact. energy: -0.508 local terms energy: -363.895428 where: bonds (distance) C4'-P energy: -69.116 bonds (distance) P-C4' energy: -66.785 flat angles C4'-P-C4' energy: -77.376 flat angles P-C4'-P energy: -45.043 tors. eta vs tors. theta energy: -105.577 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1491.465412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.465412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.065412 (E_RNA) where: Base-Base interactions energy: -866.658 where: short stacking energy: -351.153 Base-Backbone interact. energy: -0.318 local terms energy: -367.089533 where: bonds (distance) C4'-P energy: -70.691 bonds (distance) P-C4' energy: -57.463 flat angles C4'-P-C4' energy: -80.487 flat angles P-C4'-P energy: -56.064 tors. eta vs tors. theta energy: -102.385 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -1457.221489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.221489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.621489 (E_RNA) where: Base-Base interactions energy: -818.065 where: short stacking energy: -333.155 Base-Backbone interact. energy: -1.124 local terms energy: -382.432538 where: bonds (distance) C4'-P energy: -75.216 bonds (distance) P-C4' energy: -71.718 flat angles C4'-P-C4' energy: -76.184 flat angles P-C4'-P energy: -56.915 tors. eta vs tors. theta energy: -102.400 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -1370.830565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.830565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.830565 (E_RNA) where: Base-Base interactions energy: -815.058 where: short stacking energy: -330.314 Base-Backbone interact. energy: -0.604 local terms energy: -321.168348 where: bonds (distance) C4'-P energy: -59.145 bonds (distance) P-C4' energy: -54.356 flat angles C4'-P-C4' energy: -68.834 flat angles P-C4'-P energy: -44.683 tors. eta vs tors. theta energy: -94.150 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -1417.470918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.470918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.070918 (E_RNA) where: Base-Base interactions energy: -814.474 where: short stacking energy: -331.639 Base-Backbone interact. energy: -1.975 local terms energy: -343.621109 where: bonds (distance) C4'-P energy: -64.284 bonds (distance) P-C4' energy: -56.346 flat angles C4'-P-C4' energy: -73.129 flat angles P-C4'-P energy: -47.087 tors. eta vs tors. theta energy: -102.774 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -1332.031902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.031902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.431902 (E_RNA) where: Base-Base interactions energy: -749.718 where: short stacking energy: -294.456 Base-Backbone interact. energy: 0.058 local terms energy: -326.772395 where: bonds (distance) C4'-P energy: -54.837 bonds (distance) P-C4' energy: -60.507 flat angles C4'-P-C4' energy: -71.839 flat angles P-C4'-P energy: -42.374 tors. eta vs tors. theta energy: -97.216 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -1347.934242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.934242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.934242 (E_RNA) where: Base-Base interactions energy: -769.772 where: short stacking energy: -297.501 Base-Backbone interact. energy: 0.126 local terms energy: -326.287553 where: bonds (distance) C4'-P energy: -50.974 bonds (distance) P-C4' energy: -56.742 flat angles C4'-P-C4' energy: -69.361 flat angles P-C4'-P energy: -53.640 tors. eta vs tors. theta energy: -95.570 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -1281.260488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.260488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.660488 (E_RNA) where: Base-Base interactions energy: -719.795 where: short stacking energy: -289.180 Base-Backbone interact. energy: -1.070 local terms energy: -304.795881 where: bonds (distance) C4'-P energy: -60.915 bonds (distance) P-C4' energy: -59.278 flat angles C4'-P-C4' energy: -58.539 flat angles P-C4'-P energy: -44.704 tors. eta vs tors. theta energy: -81.360 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -1244.826586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.826586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.826586 (E_RNA) where: Base-Base interactions energy: -695.508 where: short stacking energy: -276.267 Base-Backbone interact. energy: 1.323 local terms energy: -298.642053 where: bonds (distance) C4'-P energy: -60.067 bonds (distance) P-C4' energy: -60.968 flat angles C4'-P-C4' energy: -64.188 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -85.708 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -1197.580104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.580104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.780104 (E_RNA) where: Base-Base interactions energy: -689.916 where: short stacking energy: -262.304 Base-Backbone interact. energy: 0.348 local terms energy: -263.212376 where: bonds (distance) C4'-P energy: -43.371 bonds (distance) P-C4' energy: -52.661 flat angles C4'-P-C4' energy: -72.761 flat angles P-C4'-P energy: -33.248 tors. eta vs tors. theta energy: -61.171 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1526.413037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.413037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.213037 (E_RNA) where: Base-Base interactions energy: -889.000 where: short stacking energy: -362.021 Base-Backbone interact. energy: -0.810 local terms energy: -377.402959 where: bonds (distance) C4'-P energy: -68.393 bonds (distance) P-C4' energy: -65.173 flat angles C4'-P-C4' energy: -82.452 flat angles P-C4'-P energy: -56.926 tors. eta vs tors. theta energy: -104.459 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1484.731969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.731969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.131969 (E_RNA) where: Base-Base interactions energy: -875.413 where: short stacking energy: -361.730 Base-Backbone interact. energy: -1.207 local terms energy: -352.511653 where: bonds (distance) C4'-P energy: -57.818 bonds (distance) P-C4' energy: -66.074 flat angles C4'-P-C4' energy: -77.079 flat angles P-C4'-P energy: -50.296 tors. eta vs tors. theta energy: -101.244 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -1440.845257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.845257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.845257 (E_RNA) where: Base-Base interactions energy: -837.714 where: short stacking energy: -347.575 Base-Backbone interact. energy: -2.654 local terms energy: -348.476697 where: bonds (distance) C4'-P energy: -57.371 bonds (distance) P-C4' energy: -62.304 flat angles C4'-P-C4' energy: -72.952 flat angles P-C4'-P energy: -49.776 tors. eta vs tors. theta energy: -106.074 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -1436.429547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.429547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.629547 (E_RNA) where: Base-Base interactions energy: -835.116 where: short stacking energy: -331.366 Base-Backbone interact. energy: -2.905 local terms energy: -344.607667 where: bonds (distance) C4'-P energy: -60.261 bonds (distance) P-C4' energy: -62.633 flat angles C4'-P-C4' energy: -60.737 flat angles P-C4'-P energy: -56.319 tors. eta vs tors. theta energy: -104.657 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -1375.592674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.592674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.192674 (E_RNA) where: Base-Base interactions energy: -810.353 where: short stacking energy: -334.037 Base-Backbone interact. energy: -1.932 local terms energy: -323.907862 where: bonds (distance) C4'-P energy: -59.880 bonds (distance) P-C4' energy: -53.041 flat angles C4'-P-C4' energy: -72.766 flat angles P-C4'-P energy: -43.050 tors. eta vs tors. theta energy: -95.170 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -1385.986803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.986803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.786803 (E_RNA) where: Base-Base interactions energy: -806.483 where: short stacking energy: -321.784 Base-Backbone interact. energy: 1.314 local terms energy: -330.617706 where: bonds (distance) C4'-P energy: -57.213 bonds (distance) P-C4' energy: -64.538 flat angles C4'-P-C4' energy: -72.734 flat angles P-C4'-P energy: -37.947 tors. eta vs tors. theta energy: -98.187 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -1316.238976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.238976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.438976 (E_RNA) where: Base-Base interactions energy: -767.080 where: short stacking energy: -297.859 Base-Backbone interact. energy: -1.846 local terms energy: -293.513388 where: bonds (distance) C4'-P energy: -35.796 bonds (distance) P-C4' energy: -51.334 flat angles C4'-P-C4' energy: -67.840 flat angles P-C4'-P energy: -44.656 tors. eta vs tors. theta energy: -93.887 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -1296.883115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.883115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.083115 (E_RNA) where: Base-Base interactions energy: -738.724 where: short stacking energy: -294.786 Base-Backbone interact. energy: 0.332 local terms energy: -304.691057 where: bonds (distance) C4'-P energy: -44.907 bonds (distance) P-C4' energy: -57.110 flat angles C4'-P-C4' energy: -74.345 flat angles P-C4'-P energy: -46.001 tors. eta vs tors. theta energy: -82.328 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -1256.084180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.084180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.684180 (E_RNA) where: Base-Base interactions energy: -715.902 where: short stacking energy: -283.249 Base-Backbone interact. energy: 1.161 local terms energy: -292.943537 where: bonds (distance) C4'-P energy: -50.014 bonds (distance) P-C4' energy: -59.337 flat angles C4'-P-C4' energy: -59.062 flat angles P-C4'-P energy: -39.190 tors. eta vs tors. theta energy: -85.342 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -1164.161760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.161760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.161760 (E_RNA) where: Base-Base interactions energy: -671.849 where: short stacking energy: -262.193 Base-Backbone interact. energy: -0.635 local terms energy: -257.677790 where: bonds (distance) C4'-P energy: -54.246 bonds (distance) P-C4' energy: -55.391 flat angles C4'-P-C4' energy: -56.451 flat angles P-C4'-P energy: -28.224 tors. eta vs tors. theta energy: -63.366 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1545.410777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.410777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.010777 (E_RNA) where: Base-Base interactions energy: -915.023 where: short stacking energy: -366.911 Base-Backbone interact. energy: -1.835 local terms energy: -371.152367 where: bonds (distance) C4'-P energy: -66.740 bonds (distance) P-C4' energy: -64.958 flat angles C4'-P-C4' energy: -75.463 flat angles P-C4'-P energy: -52.655 tors. eta vs tors. theta energy: -111.336 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1524.327371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.327371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.527371 (E_RNA) where: Base-Base interactions energy: -899.437 where: short stacking energy: -352.949 Base-Backbone interact. energy: -0.984 local terms energy: -370.106046 where: bonds (distance) C4'-P energy: -67.996 bonds (distance) P-C4' energy: -67.514 flat angles C4'-P-C4' energy: -80.397 flat angles P-C4'-P energy: -52.297 tors. eta vs tors. theta energy: -101.902 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -1479.208084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.208084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.608084 (E_RNA) where: Base-Base interactions energy: -857.276 where: short stacking energy: -363.756 Base-Backbone interact. energy: -0.562 local terms energy: -365.769722 where: bonds (distance) C4'-P energy: -58.618 bonds (distance) P-C4' energy: -65.910 flat angles C4'-P-C4' energy: -82.319 flat angles P-C4'-P energy: -54.235 tors. eta vs tors. theta energy: -104.688 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -1437.418653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.418653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.618653 (E_RNA) where: Base-Base interactions energy: -828.748 where: short stacking energy: -341.306 Base-Backbone interact. energy: -2.771 local terms energy: -352.099389 where: bonds (distance) C4'-P energy: -67.505 bonds (distance) P-C4' energy: -59.086 flat angles C4'-P-C4' energy: -80.611 flat angles P-C4'-P energy: -48.865 tors. eta vs tors. theta energy: -96.032 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -1413.980134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.980134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.980134 (E_RNA) where: Base-Base interactions energy: -834.221 where: short stacking energy: -350.731 Base-Backbone interact. energy: -1.459 local terms energy: -326.299464 where: bonds (distance) C4'-P energy: -61.223 bonds (distance) P-C4' energy: -58.632 flat angles C4'-P-C4' energy: -67.800 flat angles P-C4'-P energy: -41.813 tors. eta vs tors. theta energy: -96.832 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -1369.411507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.411507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.411507 (E_RNA) where: Base-Base interactions energy: -790.528 where: short stacking energy: -326.684 Base-Backbone interact. energy: -1.635 local terms energy: -334.248307 where: bonds (distance) C4'-P energy: -52.770 bonds (distance) P-C4' energy: -60.948 flat angles C4'-P-C4' energy: -69.543 flat angles P-C4'-P energy: -51.832 tors. eta vs tors. theta energy: -99.156 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -1290.928466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.928466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.728466 (E_RNA) where: Base-Base interactions energy: -724.282 where: short stacking energy: -290.663 Base-Backbone interact. energy: -1.357 local terms energy: -315.089560 where: bonds (distance) C4'-P energy: -68.734 bonds (distance) P-C4' energy: -48.489 flat angles C4'-P-C4' energy: -75.644 flat angles P-C4'-P energy: -43.235 tors. eta vs tors. theta energy: -78.987 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -1310.169782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.169782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.969782 (E_RNA) where: Base-Base interactions energy: -756.318 where: short stacking energy: -295.239 Base-Backbone interact. energy: -2.504 local terms energy: -301.147893 where: bonds (distance) C4'-P energy: -52.898 bonds (distance) P-C4' energy: -57.383 flat angles C4'-P-C4' energy: -62.501 flat angles P-C4'-P energy: -39.162 tors. eta vs tors. theta energy: -89.204 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -1244.147105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.147105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.347105 (E_RNA) where: Base-Base interactions energy: -687.545 where: short stacking energy: -273.538 Base-Backbone interact. energy: -2.359 local terms energy: -300.443758 where: bonds (distance) C4'-P energy: -48.006 bonds (distance) P-C4' energy: -68.717 flat angles C4'-P-C4' energy: -54.502 flat angles P-C4'-P energy: -46.266 tors. eta vs tors. theta energy: -82.954 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -1191.269285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.269285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.869285 (E_RNA) where: Base-Base interactions energy: -670.671 where: short stacking energy: -263.743 Base-Backbone interact. energy: 3.731 local terms energy: -266.928835 where: bonds (distance) C4'-P energy: -51.002 bonds (distance) P-C4' energy: -61.916 flat angles C4'-P-C4' energy: -48.946 flat angles P-C4'-P energy: -39.980 tors. eta vs tors. theta energy: -65.085 Dist. restrs. and SS energy: -257.400 (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: 95 Temperature: 0.900000 Total energy: -1529.667789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.667789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.267789 (E_RNA) where: Base-Base interactions energy: -899.356 where: short stacking energy: -363.872 Base-Backbone interact. energy: -1.072 local terms energy: -371.840498 where: bonds (distance) C4'-P energy: -69.569 bonds (distance) P-C4' energy: -64.689 flat angles C4'-P-C4' energy: -73.642 flat angles P-C4'-P energy: -56.392 tors. eta vs tors. theta energy: -107.548 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1496.397657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.397657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.997657 (E_RNA) where: Base-Base interactions energy: -886.864 where: short stacking energy: -358.525 Base-Backbone interact. energy: -3.150 local terms energy: -348.983782 where: bonds (distance) C4'-P energy: -57.479 bonds (distance) P-C4' energy: -56.781 flat angles C4'-P-C4' energy: -79.671 flat angles P-C4'-P energy: -51.513 tors. eta vs tors. theta energy: -103.540 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -1472.830252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.830252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.230252 (E_RNA) where: Base-Base interactions energy: -868.539 where: short stacking energy: -346.936 Base-Backbone interact. energy: -0.971 local terms energy: -347.720045 where: bonds (distance) C4'-P energy: -66.549 bonds (distance) P-C4' energy: -67.909 flat angles C4'-P-C4' energy: -77.172 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -104.686 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -1462.406215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.406215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.406215 (E_RNA) where: Base-Base interactions energy: -853.389 where: short stacking energy: -346.773 Base-Backbone interact. energy: -1.363 local terms energy: -355.654349 where: bonds (distance) C4'-P energy: -66.299 bonds (distance) P-C4' energy: -61.443 flat angles C4'-P-C4' energy: -73.322 flat angles P-C4'-P energy: -51.402 tors. eta vs tors. theta energy: -103.188 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -1413.156339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.156339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.356339 (E_RNA) where: Base-Base interactions energy: -829.389 where: short stacking energy: -340.471 Base-Backbone interact. energy: -0.916 local terms energy: -329.050964 where: bonds (distance) C4'-P energy: -51.244 bonds (distance) P-C4' energy: -56.609 flat angles C4'-P-C4' energy: -73.517 flat angles P-C4'-P energy: -50.795 tors. eta vs tors. theta energy: -96.886 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -1350.404908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.404908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.004908 (E_RNA) where: Base-Base interactions energy: -793.605 where: short stacking energy: -324.351 Base-Backbone interact. energy: -0.470 local terms energy: -316.930538 where: bonds (distance) C4'-P energy: -56.831 bonds (distance) P-C4' energy: -59.856 flat angles C4'-P-C4' energy: -67.231 flat angles P-C4'-P energy: -38.250 tors. eta vs tors. theta energy: -94.762 Dist. restrs. and SS energy: -239.400 (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: 95 Temperature: 1.200000 Total energy: -1271.345478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.345478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.145478 (E_RNA) where: Base-Base interactions energy: -723.720 where: short stacking energy: -288.571 Base-Backbone interact. energy: 0.239 local terms energy: -297.664841 where: bonds (distance) C4'-P energy: -48.820 bonds (distance) P-C4' energy: -59.310 flat angles C4'-P-C4' energy: -73.607 flat angles P-C4'-P energy: -34.036 tors. eta vs tors. theta energy: -81.891 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -1304.652907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.652907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.452907 (E_RNA) where: Base-Base interactions energy: -740.532 where: short stacking energy: -291.041 Base-Backbone interact. energy: -2.096 local terms energy: -311.824721 where: bonds (distance) C4'-P energy: -55.583 bonds (distance) P-C4' energy: -55.710 flat angles C4'-P-C4' energy: -63.513 flat angles P-C4'-P energy: -51.307 tors. eta vs tors. theta energy: -85.711 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -1246.695046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.695046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.495046 (E_RNA) where: Base-Base interactions energy: -703.289 where: short stacking energy: -299.256 Base-Backbone interact. energy: -0.389 local terms energy: -292.817643 where: bonds (distance) C4'-P energy: -50.153 bonds (distance) P-C4' energy: -68.559 flat angles C4'-P-C4' energy: -60.427 flat angles P-C4'-P energy: -32.177 tors. eta vs tors. theta energy: -81.501 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -1177.732244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.732244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.132244 (E_RNA) where: Base-Base interactions energy: -660.556 where: short stacking energy: -261.394 Base-Backbone interact. energy: -0.602 local terms energy: -269.974347 where: bonds (distance) C4'-P energy: -59.623 bonds (distance) P-C4' energy: -50.201 flat angles C4'-P-C4' energy: -52.643 flat angles P-C4'-P energy: -40.968 tors. eta vs tors. theta energy: -66.540 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1513.351326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.351326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.951326 (E_RNA) where: Base-Base interactions energy: -895.566 where: short stacking energy: -377.469 Base-Backbone interact. energy: -3.458 local terms energy: -356.927624 where: bonds (distance) C4'-P energy: -56.960 bonds (distance) P-C4' energy: -63.987 flat angles C4'-P-C4' energy: -73.623 flat angles P-C4'-P energy: -52.347 tors. eta vs tors. theta energy: -110.011 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1522.250632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.250632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.850632 (E_RNA) where: Base-Base interactions energy: -900.266 where: short stacking energy: -350.523 Base-Backbone interact. energy: -2.015 local terms energy: -362.570040 where: bonds (distance) C4'-P energy: -77.444 bonds (distance) P-C4' energy: -58.710 flat angles C4'-P-C4' energy: -73.693 flat angles P-C4'-P energy: -49.073 tors. eta vs tors. theta energy: -103.650 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -1477.450266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.450266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.050266 (E_RNA) where: Base-Base interactions energy: -859.685 where: short stacking energy: -354.203 Base-Backbone interact. energy: -1.284 local terms energy: -359.080871 where: bonds (distance) C4'-P energy: -60.979 bonds (distance) P-C4' energy: -73.298 flat angles C4'-P-C4' energy: -74.174 flat angles P-C4'-P energy: -42.636 tors. eta vs tors. theta energy: -107.994 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -1448.558262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.558262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.958262 (E_RNA) where: Base-Base interactions energy: -833.312 where: short stacking energy: -353.192 Base-Backbone interact. energy: -1.391 local terms energy: -358.255151 where: bonds (distance) C4'-P energy: -58.349 bonds (distance) P-C4' energy: -69.685 flat angles C4'-P-C4' energy: -74.115 flat angles P-C4'-P energy: -48.247 tors. eta vs tors. theta energy: -107.859 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -1418.661290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.661290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.461290 (E_RNA) where: Base-Base interactions energy: -815.392 where: short stacking energy: -332.660 Base-Backbone interact. energy: -0.155 local terms energy: -352.914083 where: bonds (distance) C4'-P energy: -57.175 bonds (distance) P-C4' energy: -65.415 flat angles C4'-P-C4' energy: -75.019 flat angles P-C4'-P energy: -50.656 tors. eta vs tors. theta energy: -104.649 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -1316.809752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.809752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.209752 (E_RNA) where: Base-Base interactions energy: -767.637 where: short stacking energy: -310.413 Base-Backbone interact. energy: -0.346 local terms energy: -311.226574 where: bonds (distance) C4'-P energy: -58.031 bonds (distance) P-C4' energy: -51.589 flat angles C4'-P-C4' energy: -68.466 flat angles P-C4'-P energy: -42.004 tors. eta vs tors. theta energy: -91.136 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -1337.806023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.806023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.806023 (E_RNA) where: Base-Base interactions energy: -758.445 where: short stacking energy: -301.052 Base-Backbone interact. energy: 0.985 local terms energy: -328.345850 where: bonds (distance) C4'-P energy: -56.812 bonds (distance) P-C4' energy: -59.078 flat angles C4'-P-C4' energy: -70.720 flat angles P-C4'-P energy: -48.767 tors. eta vs tors. theta energy: -92.969 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -1256.918900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.918900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.518900 (E_RNA) where: Base-Base interactions energy: -710.611 where: short stacking energy: -305.689 Base-Backbone interact. energy: 0.065 local terms energy: -297.973723 where: bonds (distance) C4'-P energy: -55.292 bonds (distance) P-C4' energy: -53.812 flat angles C4'-P-C4' energy: -63.602 flat angles P-C4'-P energy: -38.703 tors. eta vs tors. theta energy: -86.565 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -1271.743406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.743406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.543406 (E_RNA) where: Base-Base interactions energy: -733.355 where: short stacking energy: -296.530 Base-Backbone interact. energy: -0.476 local terms energy: -287.712785 where: bonds (distance) C4'-P energy: -42.229 bonds (distance) P-C4' energy: -54.457 flat angles C4'-P-C4' energy: -65.859 flat angles P-C4'-P energy: -38.920 tors. eta vs tors. theta energy: -86.247 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -1188.208716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.208716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.608716 (E_RNA) where: Base-Base interactions energy: -681.230 where: short stacking energy: -258.383 Base-Backbone interact. energy: -0.594 local terms energy: -250.784758 where: bonds (distance) C4'-P energy: -48.418 bonds (distance) P-C4' energy: -51.635 flat angles C4'-P-C4' energy: -45.939 flat angles P-C4'-P energy: -39.845 tors. eta vs tors. theta energy: -64.947 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1537.647132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.647132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.247132 (E_RNA) where: Base-Base interactions energy: -892.553 where: short stacking energy: -376.489 Base-Backbone interact. energy: -0.506 local terms energy: -387.187740 where: bonds (distance) C4'-P energy: -68.867 bonds (distance) P-C4' energy: -69.809 flat angles C4'-P-C4' energy: -81.591 flat angles P-C4'-P energy: -60.900 tors. eta vs tors. theta energy: -106.022 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -1517.812381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.812381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.412381 (E_RNA) where: Base-Base interactions energy: -895.870 where: short stacking energy: -356.347 Base-Backbone interact. energy: -0.484 local terms energy: -364.058226 where: bonds (distance) C4'-P energy: -63.467 bonds (distance) P-C4' energy: -65.733 flat angles C4'-P-C4' energy: -80.039 flat angles P-C4'-P energy: -48.626 tors. eta vs tors. theta energy: -106.193 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -1470.094871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.094871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.094871 (E_RNA) where: Base-Base interactions energy: -850.246 where: short stacking energy: -351.879 Base-Backbone interact. energy: 4.096 local terms energy: -371.944661 where: bonds (distance) C4'-P energy: -66.510 bonds (distance) P-C4' energy: -71.445 flat angles C4'-P-C4' energy: -77.481 flat angles P-C4'-P energy: -51.336 tors. eta vs tors. theta energy: -105.172 Dist. restrs. and SS energy: -252.000 (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: 97 Temperature: 1.050000 Total energy: -1464.229262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.229262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.629262 (E_RNA) where: Base-Base interactions energy: -825.752 where: short stacking energy: -349.605 Base-Backbone interact. energy: -1.710 local terms energy: -381.167797 where: bonds (distance) C4'-P energy: -69.710 bonds (distance) P-C4' energy: -70.262 flat angles C4'-P-C4' energy: -83.298 flat angles P-C4'-P energy: -54.737 tors. eta vs tors. theta energy: -103.161 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -1426.894096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.894096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.694096 (E_RNA) where: Base-Base interactions energy: -828.289 where: short stacking energy: -330.333 Base-Backbone interact. energy: -1.605 local terms energy: -337.800841 where: bonds (distance) C4'-P energy: -65.866 bonds (distance) P-C4' energy: -60.560 flat angles C4'-P-C4' energy: -67.625 flat angles P-C4'-P energy: -40.732 tors. eta vs tors. theta energy: -103.019 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -1309.949788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.949788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.749788 (E_RNA) where: Base-Base interactions energy: -757.423 where: short stacking energy: -310.904 Base-Backbone interact. energy: 0.028 local terms energy: -320.353903 where: bonds (distance) C4'-P energy: -60.697 bonds (distance) P-C4' energy: -55.219 flat angles C4'-P-C4' energy: -73.467 flat angles P-C4'-P energy: -46.213 tors. eta vs tors. theta energy: -84.758 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -1315.241175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.241175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.041175 (E_RNA) where: Base-Base interactions energy: -755.486 where: short stacking energy: -301.548 Base-Backbone interact. energy: -2.836 local terms energy: -306.719556 where: bonds (distance) C4'-P energy: -55.815 bonds (distance) P-C4' energy: -57.799 flat angles C4'-P-C4' energy: -73.616 flat angles P-C4'-P energy: -41.083 tors. eta vs tors. theta energy: -78.406 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -1326.366860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.366860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.166860 (E_RNA) where: Base-Base interactions energy: -782.585 where: short stacking energy: -311.071 Base-Backbone interact. energy: -0.324 local terms energy: -284.258374 where: bonds (distance) C4'-P energy: -56.716 bonds (distance) P-C4' energy: -48.370 flat angles C4'-P-C4' energy: -61.183 flat angles P-C4'-P energy: -30.659 tors. eta vs tors. theta energy: -87.331 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -1243.164501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.164501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.564501 (E_RNA) where: Base-Base interactions energy: -704.986 where: short stacking energy: -284.783 Base-Backbone interact. energy: 1.918 local terms energy: -284.496083 where: bonds (distance) C4'-P energy: -61.975 bonds (distance) P-C4' energy: -57.290 flat angles C4'-P-C4' energy: -62.649 flat angles P-C4'-P energy: -29.330 tors. eta vs tors. theta energy: -73.252 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -1190.183174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.183174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.383174 (E_RNA) where: Base-Base interactions energy: -651.658 where: short stacking energy: -264.305 Base-Backbone interact. energy: 4.647 local terms energy: -289.372419 where: bonds (distance) C4'-P energy: -51.236 bonds (distance) P-C4' energy: -63.000 flat angles C4'-P-C4' energy: -57.402 flat angles P-C4'-P energy: -42.393 tors. eta vs tors. theta energy: -75.342 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1515.583023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.583023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.983023 (E_RNA) where: Base-Base interactions energy: -887.351 where: short stacking energy: -362.389 Base-Backbone interact. energy: -0.738 local terms energy: -371.894042 where: bonds (distance) C4'-P energy: -75.005 bonds (distance) P-C4' energy: -51.775 flat angles C4'-P-C4' energy: -82.624 flat angles P-C4'-P energy: -53.083 tors. eta vs tors. theta energy: -109.406 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1495.137745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.137745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.337745 (E_RNA) where: Base-Base interactions energy: -874.037 where: short stacking energy: -350.922 Base-Backbone interact. energy: -1.775 local terms energy: -365.525046 where: bonds (distance) C4'-P energy: -65.757 bonds (distance) P-C4' energy: -69.373 flat angles C4'-P-C4' energy: -75.547 flat angles P-C4'-P energy: -53.253 tors. eta vs tors. theta energy: -101.595 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -1463.258505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.258505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.458505 (E_RNA) where: Base-Base interactions energy: -861.463 where: short stacking energy: -351.054 Base-Backbone interact. energy: -1.106 local terms energy: -346.889220 where: bonds (distance) C4'-P energy: -48.667 bonds (distance) P-C4' energy: -67.896 flat angles C4'-P-C4' energy: -77.646 flat angles P-C4'-P energy: -49.139 tors. eta vs tors. theta energy: -103.542 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -1455.995928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.995928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.195928 (E_RNA) where: Base-Base interactions energy: -832.632 where: short stacking energy: -334.183 Base-Backbone interact. energy: -1.092 local terms energy: -368.472306 where: bonds (distance) C4'-P energy: -67.236 bonds (distance) P-C4' energy: -64.427 flat angles C4'-P-C4' energy: -75.396 flat angles P-C4'-P energy: -59.151 tors. eta vs tors. theta energy: -102.261 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -1410.252866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.252866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.852866 (E_RNA) where: Base-Base interactions energy: -807.547 where: short stacking energy: -329.797 Base-Backbone interact. energy: 0.623 local terms energy: -345.928290 where: bonds (distance) C4'-P energy: -56.382 bonds (distance) P-C4' energy: -62.724 flat angles C4'-P-C4' energy: -72.990 flat angles P-C4'-P energy: -53.530 tors. eta vs tors. theta energy: -100.303 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -1321.030615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.030615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.830615 (E_RNA) where: Base-Base interactions energy: -763.892 where: short stacking energy: -300.369 Base-Backbone interact. energy: -0.616 local terms energy: -306.322973 where: bonds (distance) C4'-P energy: -55.358 bonds (distance) P-C4' energy: -62.518 flat angles C4'-P-C4' energy: -61.414 flat angles P-C4'-P energy: -37.473 tors. eta vs tors. theta energy: -89.559 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -1328.372899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.372899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.772899 (E_RNA) where: Base-Base interactions energy: -752.491 where: short stacking energy: -312.412 Base-Backbone interact. energy: -0.480 local terms energy: -319.802485 where: bonds (distance) C4'-P energy: -59.807 bonds (distance) P-C4' energy: -54.142 flat angles C4'-P-C4' energy: -66.052 flat angles P-C4'-P energy: -48.726 tors. eta vs tors. theta energy: -91.076 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -1312.445942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.445942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.045942 (E_RNA) where: Base-Base interactions energy: -753.140 where: short stacking energy: -300.121 Base-Backbone interact. energy: -1.471 local terms energy: -309.435456 where: bonds (distance) C4'-P energy: -46.851 bonds (distance) P-C4' energy: -63.303 flat angles C4'-P-C4' energy: -62.297 flat angles P-C4'-P energy: -49.895 tors. eta vs tors. theta energy: -87.090 Dist. restrs. and SS energy: -248.400 (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: 98 Temperature: 1.300000 Total energy: -1221.851316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.851316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.251316 (E_RNA) where: Base-Base interactions energy: -706.734 where: short stacking energy: -276.238 Base-Backbone interact. energy: 4.158 local terms energy: -272.675880 where: bonds (distance) C4'-P energy: -50.823 bonds (distance) P-C4' energy: -58.095 flat angles C4'-P-C4' energy: -62.747 flat angles P-C4'-P energy: -37.806 tors. eta vs tors. theta energy: -63.204 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -1238.409157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.409157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.809157 (E_RNA) where: Base-Base interactions energy: -717.552 where: short stacking energy: -282.855 Base-Backbone interact. energy: -2.069 local terms energy: -272.187817 where: bonds (distance) C4'-P energy: -37.532 bonds (distance) P-C4' energy: -50.300 flat angles C4'-P-C4' energy: -61.325 flat angles P-C4'-P energy: -47.681 tors. eta vs tors. theta energy: -75.351 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1528.045365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.045365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.445365 (E_RNA) where: Base-Base interactions energy: -922.190 where: short stacking energy: -366.602 Base-Backbone interact. energy: -1.781 local terms energy: -348.474096 where: bonds (distance) C4'-P energy: -66.357 bonds (distance) P-C4' energy: -66.643 flat angles C4'-P-C4' energy: -73.049 flat angles P-C4'-P energy: -41.455 tors. eta vs tors. theta energy: -100.969 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1495.371308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.371308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.371308 (E_RNA) where: Base-Base interactions energy: -886.305 where: short stacking energy: -354.450 Base-Backbone interact. energy: 1.082 local terms energy: -358.148757 where: bonds (distance) C4'-P energy: -57.896 bonds (distance) P-C4' energy: -68.299 flat angles C4'-P-C4' energy: -79.650 flat angles P-C4'-P energy: -50.228 tors. eta vs tors. theta energy: -102.076 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -1472.269748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.269748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.269748 (E_RNA) where: Base-Base interactions energy: -853.895 where: short stacking energy: -358.815 Base-Backbone interact. energy: -1.147 local terms energy: -365.227559 where: bonds (distance) C4'-P energy: -62.588 bonds (distance) P-C4' energy: -68.040 flat angles C4'-P-C4' energy: -73.551 flat angles P-C4'-P energy: -55.669 tors. eta vs tors. theta energy: -105.378 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -1421.767363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.767363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.167363 (E_RNA) where: Base-Base interactions energy: -821.085 where: short stacking energy: -340.772 Base-Backbone interact. energy: -0.999 local terms energy: -344.083678 where: bonds (distance) C4'-P energy: -67.103 bonds (distance) P-C4' energy: -56.832 flat angles C4'-P-C4' energy: -69.734 flat angles P-C4'-P energy: -50.494 tors. eta vs tors. theta energy: -99.920 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -1396.041337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.041337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.241337 (E_RNA) where: Base-Base interactions energy: -804.017 where: short stacking energy: -336.209 Base-Backbone interact. energy: -1.081 local terms energy: -337.142775 where: bonds (distance) C4'-P energy: -60.983 bonds (distance) P-C4' energy: -61.062 flat angles C4'-P-C4' energy: -66.777 flat angles P-C4'-P energy: -50.072 tors. eta vs tors. theta energy: -98.249 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -1401.289566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.289566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.689566 (E_RNA) where: Base-Base interactions energy: -815.912 where: short stacking energy: -331.150 Base-Backbone interact. energy: -1.495 local terms energy: -328.282847 where: bonds (distance) C4'-P energy: -68.712 bonds (distance) P-C4' energy: -40.074 flat angles C4'-P-C4' energy: -66.886 flat angles P-C4'-P energy: -53.484 tors. eta vs tors. theta energy: -99.127 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -1336.062150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.062150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.262150 (E_RNA) where: Base-Base interactions energy: -763.067 where: short stacking energy: -315.469 Base-Backbone interact. energy: -2.109 local terms energy: -326.086406 where: bonds (distance) C4'-P energy: -52.617 bonds (distance) P-C4' energy: -64.213 flat angles C4'-P-C4' energy: -65.578 flat angles P-C4'-P energy: -49.919 tors. eta vs tors. theta energy: -93.760 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -1294.961498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.961498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.561498 (E_RNA) where: Base-Base interactions energy: -750.922 where: short stacking energy: -296.934 Base-Backbone interact. energy: 0.744 local terms energy: -287.384211 where: bonds (distance) C4'-P energy: -59.393 bonds (distance) P-C4' energy: -43.071 flat angles C4'-P-C4' energy: -66.240 flat angles P-C4'-P energy: -37.971 tors. eta vs tors. theta energy: -80.709 Dist. restrs. and SS energy: -257.400 (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: 99 Temperature: 1.300000 Total energy: -1200.312919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.312919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.912919 (E_RNA) where: Base-Base interactions energy: -677.564 where: short stacking energy: -262.552 Base-Backbone interact. energy: 3.535 local terms energy: -277.883907 where: bonds (distance) C4'-P energy: -50.750 bonds (distance) P-C4' energy: -57.305 flat angles C4'-P-C4' energy: -56.497 flat angles P-C4'-P energy: -45.365 tors. eta vs tors. theta energy: -67.967 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -1259.835577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.835577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.035577 (E_RNA) where: Base-Base interactions energy: -715.300 where: short stacking energy: -272.464 Base-Backbone interact. energy: -0.890 local terms energy: -289.845636 where: bonds (distance) C4'-P energy: -51.652 bonds (distance) P-C4' energy: -56.636 flat angles C4'-P-C4' energy: -63.597 flat angles P-C4'-P energy: -36.015 tors. eta vs tors. theta energy: -81.945 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1514.631081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.631081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.431081 (E_RNA) where: Base-Base interactions energy: -901.401 where: short stacking energy: -359.166 Base-Backbone interact. energy: -2.136 local terms energy: -351.894080 where: bonds (distance) C4'-P energy: -68.155 bonds (distance) P-C4' energy: -61.033 flat angles C4'-P-C4' energy: -68.952 flat angles P-C4'-P energy: -51.867 tors. eta vs tors. theta energy: -101.887 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1483.921481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.921481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.121481 (E_RNA) where: Base-Base interactions energy: -864.567 where: short stacking energy: -331.424 Base-Backbone interact. energy: -1.415 local terms energy: -364.138941 where: bonds (distance) C4'-P energy: -60.318 bonds (distance) P-C4' energy: -77.108 flat angles C4'-P-C4' energy: -75.758 flat angles P-C4'-P energy: -48.356 tors. eta vs tors. theta energy: -102.599 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -1462.305122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.305122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.905122 (E_RNA) where: Base-Base interactions energy: -833.432 where: short stacking energy: -350.606 Base-Backbone interact. energy: -1.133 local terms energy: -370.339517 where: bonds (distance) C4'-P energy: -69.062 bonds (distance) P-C4' energy: -72.654 flat angles C4'-P-C4' energy: -72.422 flat angles P-C4'-P energy: -40.892 tors. eta vs tors. theta energy: -115.310 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -1421.739113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.739113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.539113 (E_RNA) where: Base-Base interactions energy: -832.465 where: short stacking energy: -329.800 Base-Backbone interact. energy: 2.477 local terms energy: -332.551391 where: bonds (distance) C4'-P energy: -64.518 bonds (distance) P-C4' energy: -59.824 flat angles C4'-P-C4' energy: -71.757 flat angles P-C4'-P energy: -38.636 tors. eta vs tors. theta energy: -97.815 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -1395.326526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.326526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.526526 (E_RNA) where: Base-Base interactions energy: -792.410 where: short stacking energy: -324.294 Base-Backbone interact. energy: 0.006 local terms energy: -349.122269 where: bonds (distance) C4'-P energy: -61.878 bonds (distance) P-C4' energy: -63.559 flat angles C4'-P-C4' energy: -71.431 flat angles P-C4'-P energy: -46.798 tors. eta vs tors. theta energy: -105.456 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -1387.241244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.241244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.641244 (E_RNA) where: Base-Base interactions energy: -796.734 where: short stacking energy: -331.989 Base-Backbone interact. energy: 1.519 local terms energy: -336.425963 where: bonds (distance) C4'-P energy: -49.222 bonds (distance) P-C4' energy: -61.158 flat angles C4'-P-C4' energy: -80.446 flat angles P-C4'-P energy: -46.500 tors. eta vs tors. theta energy: -99.099 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -1354.934494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.934494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.334494 (E_RNA) where: Base-Base interactions energy: -786.406 where: short stacking energy: -304.187 Base-Backbone interact. energy: -1.910 local terms energy: -311.018907 where: bonds (distance) C4'-P energy: -41.213 bonds (distance) P-C4' energy: -59.664 flat angles C4'-P-C4' energy: -69.714 flat angles P-C4'-P energy: -48.671 tors. eta vs tors. theta energy: -91.757 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -1308.823205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.823205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.423205 (E_RNA) where: Base-Base interactions energy: -756.668 where: short stacking energy: -311.715 Base-Backbone interact. energy: -2.121 local terms energy: -301.634338 where: bonds (distance) C4'-P energy: -52.801 bonds (distance) P-C4' energy: -47.938 flat angles C4'-P-C4' energy: -61.517 flat angles P-C4'-P energy: -46.136 tors. eta vs tors. theta energy: -93.243 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -1265.208030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.208030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.208030 (E_RNA) where: Base-Base interactions energy: -725.572 where: short stacking energy: -294.854 Base-Backbone interact. energy: 0.007 local terms energy: -287.643564 where: bonds (distance) C4'-P energy: -37.120 bonds (distance) P-C4' energy: -52.473 flat angles C4'-P-C4' energy: -71.561 flat angles P-C4'-P energy: -43.665 tors. eta vs tors. theta energy: -82.826 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -1193.544361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.544361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.744361 (E_RNA) where: Base-Base interactions energy: -678.377 where: short stacking energy: -258.249 Base-Backbone interact. energy: -1.264 local terms energy: -269.102742 where: bonds (distance) C4'-P energy: -43.785 bonds (distance) P-C4' energy: -52.081 flat angles C4'-P-C4' energy: -63.356 flat angles P-C4'-P energy: -37.530 tors. eta vs tors. theta energy: -72.351 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1525.729443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.729443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.329443 (E_RNA) where: Base-Base interactions energy: -904.885 where: short stacking energy: -357.491 Base-Backbone interact. energy: 0.233 local terms energy: -363.676750 where: bonds (distance) C4'-P energy: -67.926 bonds (distance) P-C4' energy: -67.544 flat angles C4'-P-C4' energy: -73.696 flat angles P-C4'-P energy: -46.243 tors. eta vs tors. theta energy: -108.267 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -1495.304551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.304551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.904551 (E_RNA) where: Base-Base interactions energy: -870.283 where: short stacking energy: -355.859 Base-Backbone interact. energy: -0.802 local terms energy: -366.818755 where: bonds (distance) C4'-P energy: -71.958 bonds (distance) P-C4' energy: -64.261 flat angles C4'-P-C4' energy: -79.832 flat angles P-C4'-P energy: -51.964 tors. eta vs tors. theta energy: -98.803 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -1484.462098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.462098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.862098 (E_RNA) where: Base-Base interactions energy: -858.959 where: short stacking energy: -339.259 Base-Backbone interact. energy: -1.865 local terms energy: -368.038639 where: bonds (distance) C4'-P energy: -57.680 bonds (distance) P-C4' energy: -74.101 flat angles C4'-P-C4' energy: -75.388 flat angles P-C4'-P energy: -54.159 tors. eta vs tors. theta energy: -106.711 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -1436.827368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.827368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.027368 (E_RNA) where: Base-Base interactions energy: -839.355 where: short stacking energy: -327.364 Base-Backbone interact. energy: -1.685 local terms energy: -341.987269 where: bonds (distance) C4'-P energy: -62.069 bonds (distance) P-C4' energy: -53.019 flat angles C4'-P-C4' energy: -68.339 flat angles P-C4'-P energy: -50.830 tors. eta vs tors. theta energy: -107.731 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -1411.602839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.602839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.002839 (E_RNA) where: Base-Base interactions energy: -806.936 where: short stacking energy: -344.923 Base-Backbone interact. energy: 2.671 local terms energy: -351.738220 where: bonds (distance) C4'-P energy: -62.457 bonds (distance) P-C4' energy: -63.028 flat angles C4'-P-C4' energy: -62.308 flat angles P-C4'-P energy: -58.929 tors. eta vs tors. theta energy: -105.016 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -1360.214186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.214186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.414186 (E_RNA) where: Base-Base interactions energy: -766.336 where: short stacking energy: -308.891 Base-Backbone interact. energy: -0.989 local terms energy: -339.088700 where: bonds (distance) C4'-P energy: -62.537 bonds (distance) P-C4' energy: -59.044 flat angles C4'-P-C4' energy: -67.846 flat angles P-C4'-P energy: -56.637 tors. eta vs tors. theta energy: -93.025 Dist. restrs. and SS energy: -253.800 (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: 101 Temperature: 1.200000 Total energy: -1307.530220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.530220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.330220 (E_RNA) where: Base-Base interactions energy: -756.795 where: short stacking energy: -296.450 Base-Backbone interact. energy: -1.367 local terms energy: -299.167532 where: bonds (distance) C4'-P energy: -62.519 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -68.593 flat angles P-C4'-P energy: -40.257 tors. eta vs tors. theta energy: -80.085 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -1362.812465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.812465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.612465 (E_RNA) where: Base-Base interactions energy: -785.484 where: short stacking energy: -326.858 Base-Backbone interact. energy: -1.322 local terms energy: -325.806605 where: bonds (distance) C4'-P energy: -52.529 bonds (distance) P-C4' energy: -56.147 flat angles C4'-P-C4' energy: -72.427 flat angles P-C4'-P energy: -44.943 tors. eta vs tors. theta energy: -99.761 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -1297.232900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.232900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.232900 (E_RNA) where: Base-Base interactions energy: -747.183 where: short stacking energy: -289.984 Base-Backbone interact. energy: -1.631 local terms energy: -296.419214 where: bonds (distance) C4'-P energy: -41.621 bonds (distance) P-C4' energy: -64.301 flat angles C4'-P-C4' energy: -63.329 flat angles P-C4'-P energy: -38.887 tors. eta vs tors. theta energy: -88.280 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -1203.737123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.737123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.137123 (E_RNA) where: Base-Base interactions energy: -689.194 where: short stacking energy: -267.685 Base-Backbone interact. energy: 4.841 local terms energy: -263.783725 where: bonds (distance) C4'-P energy: -39.443 bonds (distance) P-C4' energy: -62.925 flat angles C4'-P-C4' energy: -58.810 flat angles P-C4'-P energy: -34.570 tors. eta vs tors. theta energy: -68.036 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1523.149348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.149348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.749348 (E_RNA) where: Base-Base interactions energy: -902.934 where: short stacking energy: -347.597 Base-Backbone interact. energy: -0.371 local terms energy: -362.444567 where: bonds (distance) C4'-P energy: -68.185 bonds (distance) P-C4' energy: -66.137 flat angles C4'-P-C4' energy: -80.420 flat angles P-C4'-P energy: -44.932 tors. eta vs tors. theta energy: -102.770 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1479.064189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.064189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.464189 (E_RNA) where: Base-Base interactions energy: -851.108 where: short stacking energy: -345.370 Base-Backbone interact. energy: -2.028 local terms energy: -370.328347 where: bonds (distance) C4'-P energy: -73.032 bonds (distance) P-C4' energy: -62.937 flat angles C4'-P-C4' energy: -77.965 flat angles P-C4'-P energy: -46.261 tors. eta vs tors. theta energy: -110.134 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -1461.962710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.962710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.162710 (E_RNA) where: Base-Base interactions energy: -829.979 where: short stacking energy: -336.580 Base-Backbone interact. energy: -2.055 local terms energy: -376.128156 where: bonds (distance) C4'-P energy: -68.956 bonds (distance) P-C4' energy: -69.713 flat angles C4'-P-C4' energy: -74.863 flat angles P-C4'-P energy: -52.699 tors. eta vs tors. theta energy: -109.897 Dist. restrs. and SS energy: -253.800 (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: 102 Temperature: 1.050000 Total energy: -1436.561536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.561536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.761536 (E_RNA) where: Base-Base interactions energy: -832.064 where: short stacking energy: -322.127 Base-Backbone interact. energy: 1.276 local terms energy: -351.973101 where: bonds (distance) C4'-P energy: -65.607 bonds (distance) P-C4' energy: -63.986 flat angles C4'-P-C4' energy: -72.670 flat angles P-C4'-P energy: -48.882 tors. eta vs tors. theta energy: -100.828 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -1387.217143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.217143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.817143 (E_RNA) where: Base-Base interactions energy: -788.787 where: short stacking energy: -322.542 Base-Backbone interact. energy: 1.679 local terms energy: -342.709048 where: bonds (distance) C4'-P energy: -59.676 bonds (distance) P-C4' energy: -63.500 flat angles C4'-P-C4' energy: -73.064 flat angles P-C4'-P energy: -49.489 tors. eta vs tors. theta energy: -96.980 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -1392.395992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.395992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.395992 (E_RNA) where: Base-Base interactions energy: -787.238 where: short stacking energy: -318.788 Base-Backbone interact. energy: -0.974 local terms energy: -352.184581 where: bonds (distance) C4'-P energy: -60.135 bonds (distance) P-C4' energy: -69.105 flat angles C4'-P-C4' energy: -78.436 flat angles P-C4'-P energy: -46.546 tors. eta vs tors. theta energy: -97.962 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -1343.742498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.742498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.342498 (E_RNA) where: Base-Base interactions energy: -776.338 where: short stacking energy: -313.594 Base-Backbone interact. energy: -0.514 local terms energy: -309.489855 where: bonds (distance) C4'-P energy: -46.795 bonds (distance) P-C4' energy: -59.521 flat angles C4'-P-C4' energy: -60.060 flat angles P-C4'-P energy: -52.209 tors. eta vs tors. theta energy: -90.905 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -1335.446056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.446056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.046056 (E_RNA) where: Base-Base interactions energy: -753.266 where: short stacking energy: -303.121 Base-Backbone interact. energy: -0.936 local terms energy: -323.843895 where: bonds (distance) C4'-P energy: -62.356 bonds (distance) P-C4' energy: -55.268 flat angles C4'-P-C4' energy: -68.128 flat angles P-C4'-P energy: -48.340 tors. eta vs tors. theta energy: -89.753 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -1301.935753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.935753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.935753 (E_RNA) where: Base-Base interactions energy: -737.486 where: short stacking energy: -283.904 Base-Backbone interact. energy: -0.470 local terms energy: -311.980151 where: bonds (distance) C4'-P energy: -68.262 bonds (distance) P-C4' energy: -47.818 flat angles C4'-P-C4' energy: -72.101 flat angles P-C4'-P energy: -43.479 tors. eta vs tors. theta energy: -80.319 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -1190.885896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.885896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.485896 (E_RNA) where: Base-Base interactions energy: -679.031 where: short stacking energy: -243.671 Base-Backbone interact. energy: 1.305 local terms energy: -264.760405 where: bonds (distance) C4'-P energy: -59.336 bonds (distance) P-C4' energy: -43.704 flat angles C4'-P-C4' energy: -50.616 flat angles P-C4'-P energy: -39.393 tors. eta vs tors. theta energy: -71.711 Dist. restrs. and SS energy: -248.400 (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: 103 Temperature: 0.900000 Total energy: -1518.071817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.071817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.071817 (E_RNA) where: Base-Base interactions energy: -889.040 where: short stacking energy: -360.242 Base-Backbone interact. energy: 0.654 local terms energy: -377.685737 where: bonds (distance) C4'-P energy: -68.589 bonds (distance) P-C4' energy: -70.071 flat angles C4'-P-C4' energy: -78.239 flat angles P-C4'-P energy: -54.677 tors. eta vs tors. theta energy: -106.110 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1487.023489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.023489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.023489 (E_RNA) where: Base-Base interactions energy: -864.265 where: short stacking energy: -369.767 Base-Backbone interact. energy: -0.983 local terms energy: -369.775173 where: bonds (distance) C4'-P energy: -62.954 bonds (distance) P-C4' energy: -63.975 flat angles C4'-P-C4' energy: -71.656 flat angles P-C4'-P energy: -53.143 tors. eta vs tors. theta energy: -118.046 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -1460.552293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.552293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.152293 (E_RNA) where: Base-Base interactions energy: -832.479 where: short stacking energy: -342.276 Base-Backbone interact. energy: -1.129 local terms energy: -369.544217 where: bonds (distance) C4'-P energy: -61.842 bonds (distance) P-C4' energy: -66.339 flat angles C4'-P-C4' energy: -81.135 flat angles P-C4'-P energy: -53.324 tors. eta vs tors. theta energy: -106.904 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -1453.823487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.823487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.023487 (E_RNA) where: Base-Base interactions energy: -834.139 where: short stacking energy: -354.546 Base-Backbone interact. energy: -0.198 local terms energy: -365.686318 where: bonds (distance) C4'-P energy: -51.979 bonds (distance) P-C4' energy: -66.698 flat angles C4'-P-C4' energy: -81.307 flat angles P-C4'-P energy: -62.035 tors. eta vs tors. theta energy: -103.668 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -1427.250562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.250562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.450562 (E_RNA) where: Base-Base interactions energy: -822.128 where: short stacking energy: -330.222 Base-Backbone interact. energy: -0.257 local terms energy: -351.065985 where: bonds (distance) C4'-P energy: -63.711 bonds (distance) P-C4' energy: -72.054 flat angles C4'-P-C4' energy: -72.567 flat angles P-C4'-P energy: -43.964 tors. eta vs tors. theta energy: -98.771 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -1388.413930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.413930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.813930 (E_RNA) where: Base-Base interactions energy: -786.254 where: short stacking energy: -319.589 Base-Backbone interact. energy: -0.322 local terms energy: -346.237459 where: bonds (distance) C4'-P energy: -55.071 bonds (distance) P-C4' energy: -65.980 flat angles C4'-P-C4' energy: -79.987 flat angles P-C4'-P energy: -45.901 tors. eta vs tors. theta energy: -99.298 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -1348.398392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.398392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.398392 (E_RNA) where: Base-Base interactions energy: -784.563 where: short stacking energy: -320.250 Base-Backbone interact. energy: 0.602 local terms energy: -312.437684 where: bonds (distance) C4'-P energy: -54.486 bonds (distance) P-C4' energy: -58.394 flat angles C4'-P-C4' energy: -67.154 flat angles P-C4'-P energy: -38.527 tors. eta vs tors. theta energy: -93.877 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -1332.812281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.812281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.412281 (E_RNA) where: Base-Base interactions energy: -776.001 where: short stacking energy: -317.196 Base-Backbone interact. energy: 0.168 local terms energy: -308.579137 where: bonds (distance) C4'-P energy: -49.895 bonds (distance) P-C4' energy: -54.907 flat angles C4'-P-C4' energy: -59.953 flat angles P-C4'-P energy: -48.176 tors. eta vs tors. theta energy: -95.649 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -1262.616614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.616614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.216614 (E_RNA) where: Base-Base interactions energy: -725.055 where: short stacking energy: -279.182 Base-Backbone interact. energy: 0.148 local terms energy: -289.309323 where: bonds (distance) C4'-P energy: -45.063 bonds (distance) P-C4' energy: -57.424 flat angles C4'-P-C4' energy: -64.385 flat angles P-C4'-P energy: -40.130 tors. eta vs tors. theta energy: -82.308 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -1197.577145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.577145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.577145 (E_RNA) where: Base-Base interactions energy: -663.402 where: short stacking energy: -249.095 Base-Backbone interact. energy: 2.518 local terms energy: -284.693594 where: bonds (distance) C4'-P energy: -50.246 bonds (distance) P-C4' energy: -62.795 flat angles C4'-P-C4' energy: -69.915 flat angles P-C4'-P energy: -36.710 tors. eta vs tors. theta energy: -65.027 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1514.685577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.685577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.485577 (E_RNA) where: Base-Base interactions energy: -876.931 where: short stacking energy: -364.727 Base-Backbone interact. energy: -0.746 local terms energy: -377.807975 where: bonds (distance) C4'-P energy: -72.174 bonds (distance) P-C4' energy: -64.752 flat angles C4'-P-C4' energy: -75.331 flat angles P-C4'-P energy: -54.210 tors. eta vs tors. theta energy: -111.341 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1512.754114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.754114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.354114 (E_RNA) where: Base-Base interactions energy: -891.566 where: short stacking energy: -360.023 Base-Backbone interact. energy: -1.182 local terms energy: -362.606275 where: bonds (distance) C4'-P energy: -62.761 bonds (distance) P-C4' energy: -66.763 flat angles C4'-P-C4' energy: -72.867 flat angles P-C4'-P energy: -52.969 tors. eta vs tors. theta energy: -107.246 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -1459.719924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.719924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.119924 (E_RNA) where: Base-Base interactions energy: -846.889 where: short stacking energy: -336.194 Base-Backbone interact. energy: -1.068 local terms energy: -356.162679 where: bonds (distance) C4'-P energy: -50.583 bonds (distance) P-C4' energy: -64.698 flat angles C4'-P-C4' energy: -82.718 flat angles P-C4'-P energy: -58.959 tors. eta vs tors. theta energy: -99.204 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -1433.118519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.118519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.918519 (E_RNA) where: Base-Base interactions energy: -817.563 where: short stacking energy: -339.925 Base-Backbone interact. energy: -2.430 local terms energy: -353.925408 where: bonds (distance) C4'-P energy: -68.320 bonds (distance) P-C4' energy: -55.522 flat angles C4'-P-C4' energy: -76.494 flat angles P-C4'-P energy: -53.022 tors. eta vs tors. theta energy: -100.567 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -1404.664830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.664830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.064830 (E_RNA) where: Base-Base interactions energy: -803.344 where: short stacking energy: -315.722 Base-Backbone interact. energy: 0.186 local terms energy: -354.906877 where: bonds (distance) C4'-P energy: -71.830 bonds (distance) P-C4' energy: -64.619 flat angles C4'-P-C4' energy: -64.337 flat angles P-C4'-P energy: -52.914 tors. eta vs tors. theta energy: -101.206 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -1366.035238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.035238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.635238 (E_RNA) where: Base-Base interactions energy: -788.191 where: short stacking energy: -318.588 Base-Backbone interact. energy: -0.701 local terms energy: -319.742671 where: bonds (distance) C4'-P energy: -53.844 bonds (distance) P-C4' energy: -55.372 flat angles C4'-P-C4' energy: -68.837 flat angles P-C4'-P energy: -41.083 tors. eta vs tors. theta energy: -100.607 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -1359.186980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.186980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.586980 (E_RNA) where: Base-Base interactions energy: -803.353 where: short stacking energy: -321.339 Base-Backbone interact. energy: -0.618 local terms energy: -299.616674 where: bonds (distance) C4'-P energy: -51.967 bonds (distance) P-C4' energy: -58.114 flat angles C4'-P-C4' energy: -62.771 flat angles P-C4'-P energy: -37.417 tors. eta vs tors. theta energy: -89.347 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -1315.124349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.124349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.124349 (E_RNA) where: Base-Base interactions energy: -751.731 where: short stacking energy: -308.170 Base-Backbone interact. energy: -1.009 local terms energy: -310.384508 where: bonds (distance) C4'-P energy: -49.399 bonds (distance) P-C4' energy: -52.390 flat angles C4'-P-C4' energy: -74.946 flat angles P-C4'-P energy: -43.438 tors. eta vs tors. theta energy: -90.211 Dist. restrs. and SS energy: -252.000 (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: 104 Temperature: 1.300000 Total energy: -1282.878359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.878359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.878359 (E_RNA) where: Base-Base interactions energy: -725.749 where: short stacking energy: -298.771 Base-Backbone interact. energy: -0.443 local terms energy: -304.686856 where: bonds (distance) C4'-P energy: -54.587 bonds (distance) P-C4' energy: -49.621 flat angles C4'-P-C4' energy: -73.686 flat angles P-C4'-P energy: -48.723 tors. eta vs tors. theta energy: -78.069 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -1180.653126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.653126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.653126 (E_RNA) where: Base-Base interactions energy: -670.928 where: short stacking energy: -259.093 Base-Backbone interact. energy: -2.846 local terms energy: -263.878834 where: bonds (distance) C4'-P energy: -51.194 bonds (distance) P-C4' energy: -42.143 flat angles C4'-P-C4' energy: -59.611 flat angles P-C4'-P energy: -38.373 tors. eta vs tors. theta energy: -72.557 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1530.132120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.132120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.732120 (E_RNA) where: Base-Base interactions energy: -895.524 where: short stacking energy: -362.495 Base-Backbone interact. energy: 0.895 local terms energy: -378.102903 where: bonds (distance) C4'-P energy: -68.481 bonds (distance) P-C4' energy: -69.113 flat angles C4'-P-C4' energy: -77.367 flat angles P-C4'-P energy: -52.213 tors. eta vs tors. theta energy: -110.930 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1503.535374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.535374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.535374 (E_RNA) where: Base-Base interactions energy: -891.105 where: short stacking energy: -364.137 Base-Backbone interact. energy: -0.889 local terms energy: -359.542082 where: bonds (distance) C4'-P energy: -59.379 bonds (distance) P-C4' energy: -60.370 flat angles C4'-P-C4' energy: -79.525 flat angles P-C4'-P energy: -54.691 tors. eta vs tors. theta energy: -105.576 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -1462.735721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.735721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.535721 (E_RNA) where: Base-Base interactions energy: -829.327 where: short stacking energy: -336.103 Base-Backbone interact. energy: -0.696 local terms energy: -373.512131 where: bonds (distance) C4'-P energy: -72.140 bonds (distance) P-C4' energy: -64.971 flat angles C4'-P-C4' energy: -74.679 flat angles P-C4'-P energy: -55.070 tors. eta vs tors. theta energy: -106.652 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -1424.551521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.551521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.351521 (E_RNA) where: Base-Base interactions energy: -826.129 where: short stacking energy: -351.121 Base-Backbone interact. energy: -1.053 local terms energy: -347.169302 where: bonds (distance) C4'-P energy: -56.027 bonds (distance) P-C4' energy: -56.454 flat angles C4'-P-C4' energy: -75.166 flat angles P-C4'-P energy: -56.598 tors. eta vs tors. theta energy: -102.925 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -1400.063175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.063175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.863175 (E_RNA) where: Base-Base interactions energy: -822.218 where: short stacking energy: -328.847 Base-Backbone interact. energy: -0.799 local terms energy: -326.845859 where: bonds (distance) C4'-P energy: -45.625 bonds (distance) P-C4' energy: -59.446 flat angles C4'-P-C4' energy: -78.464 flat angles P-C4'-P energy: -42.059 tors. eta vs tors. theta energy: -101.251 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -1366.832534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.832534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.432534 (E_RNA) where: Base-Base interactions energy: -786.013 where: short stacking energy: -315.716 Base-Backbone interact. energy: -1.168 local terms energy: -322.251316 where: bonds (distance) C4'-P energy: -52.604 bonds (distance) P-C4' energy: -66.102 flat angles C4'-P-C4' energy: -61.455 flat angles P-C4'-P energy: -50.160 tors. eta vs tors. theta energy: -91.931 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -1323.887247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.887247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.887247 (E_RNA) where: Base-Base interactions energy: -753.343 where: short stacking energy: -305.745 Base-Backbone interact. energy: 0.652 local terms energy: -328.196172 where: bonds (distance) C4'-P energy: -58.697 bonds (distance) P-C4' energy: -56.405 flat angles C4'-P-C4' energy: -67.322 flat angles P-C4'-P energy: -55.040 tors. eta vs tors. theta energy: -90.733 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -1296.238867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.238867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.638867 (E_RNA) where: Base-Base interactions energy: -751.941 where: short stacking energy: -300.607 Base-Backbone interact. energy: -0.935 local terms energy: -296.762607 where: bonds (distance) C4'-P energy: -51.521 bonds (distance) P-C4' energy: -56.320 flat angles C4'-P-C4' energy: -68.074 flat angles P-C4'-P energy: -35.823 tors. eta vs tors. theta energy: -85.025 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -1287.769022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.769022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.769022 (E_RNA) where: Base-Base interactions energy: -745.642 where: short stacking energy: -310.232 Base-Backbone interact. energy: 0.595 local terms energy: -290.721784 where: bonds (distance) C4'-P energy: -48.605 bonds (distance) P-C4' energy: -49.522 flat angles C4'-P-C4' energy: -65.155 flat angles P-C4'-P energy: -40.685 tors. eta vs tors. theta energy: -86.753 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -1165.186459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.186459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.386459 (E_RNA) where: Base-Base interactions energy: -651.760 where: short stacking energy: -264.379 Base-Backbone interact. energy: -1.093 local terms energy: -267.533234 where: bonds (distance) C4'-P energy: -59.347 bonds (distance) P-C4' energy: -53.263 flat angles C4'-P-C4' energy: -57.528 flat angles P-C4'-P energy: -34.157 tors. eta vs tors. theta energy: -63.239 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1531.968005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.968005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.568005 (E_RNA) where: Base-Base interactions energy: -890.839 where: short stacking energy: -360.728 Base-Backbone interact. energy: -2.023 local terms energy: -381.706386 where: bonds (distance) C4'-P energy: -72.433 bonds (distance) P-C4' energy: -62.230 flat angles C4'-P-C4' energy: -81.135 flat angles P-C4'-P energy: -59.226 tors. eta vs tors. theta energy: -106.681 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1513.338357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.338357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.938357 (E_RNA) where: Base-Base interactions energy: -869.218 where: short stacking energy: -355.596 Base-Backbone interact. energy: -2.584 local terms energy: -384.136371 where: bonds (distance) C4'-P energy: -71.248 bonds (distance) P-C4' energy: -69.894 flat angles C4'-P-C4' energy: -76.975 flat angles P-C4'-P energy: -54.481 tors. eta vs tors. theta energy: -111.539 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -1462.174405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.174405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.774405 (E_RNA) where: Base-Base interactions energy: -845.052 where: short stacking energy: -348.583 Base-Backbone interact. energy: -0.339 local terms energy: -359.383146 where: bonds (distance) C4'-P energy: -60.812 bonds (distance) P-C4' energy: -64.418 flat angles C4'-P-C4' energy: -74.003 flat angles P-C4'-P energy: -53.784 tors. eta vs tors. theta energy: -106.365 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -1419.800774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.800774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.800774 (E_RNA) where: Base-Base interactions energy: -822.576 where: short stacking energy: -329.934 Base-Backbone interact. energy: -0.774 local terms energy: -344.450997 where: bonds (distance) C4'-P energy: -59.734 bonds (distance) P-C4' energy: -60.745 flat angles C4'-P-C4' energy: -71.997 flat angles P-C4'-P energy: -52.586 tors. eta vs tors. theta energy: -99.388 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -1426.308536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.308536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.908536 (E_RNA) where: Base-Base interactions energy: -831.164 where: short stacking energy: -356.350 Base-Backbone interact. energy: -1.100 local terms energy: -336.643991 where: bonds (distance) C4'-P energy: -71.995 bonds (distance) P-C4' energy: -41.329 flat angles C4'-P-C4' energy: -72.972 flat angles P-C4'-P energy: -49.160 tors. eta vs tors. theta energy: -101.188 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -1380.095910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.095910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.095910 (E_RNA) where: Base-Base interactions energy: -794.632 where: short stacking energy: -325.597 Base-Backbone interact. energy: -1.103 local terms energy: -332.360336 where: bonds (distance) C4'-P energy: -67.088 bonds (distance) P-C4' energy: -58.752 flat angles C4'-P-C4' energy: -75.822 flat angles P-C4'-P energy: -40.556 tors. eta vs tors. theta energy: -90.142 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -1365.013020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.013020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.613020 (E_RNA) where: Base-Base interactions energy: -801.669 where: short stacking energy: -320.733 Base-Backbone interact. energy: 0.729 local terms energy: -306.673562 where: bonds (distance) C4'-P energy: -48.609 bonds (distance) P-C4' energy: -61.164 flat angles C4'-P-C4' energy: -64.491 flat angles P-C4'-P energy: -45.875 tors. eta vs tors. theta energy: -86.535 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -1262.825725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.825725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.425725 (E_RNA) where: Base-Base interactions energy: -712.952 where: short stacking energy: -289.728 Base-Backbone interact. energy: -2.215 local terms energy: -290.259065 where: bonds (distance) C4'-P energy: -49.387 bonds (distance) P-C4' energy: -54.018 flat angles C4'-P-C4' energy: -59.394 flat angles P-C4'-P energy: -45.011 tors. eta vs tors. theta energy: -82.449 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -1297.990185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.990185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.390185 (E_RNA) where: Base-Base interactions energy: -748.341 where: short stacking energy: -283.107 Base-Backbone interact. energy: -0.693 local terms energy: -293.356371 where: bonds (distance) C4'-P energy: -55.316 bonds (distance) P-C4' energy: -48.332 flat angles C4'-P-C4' energy: -68.875 flat angles P-C4'-P energy: -40.020 tors. eta vs tors. theta energy: -80.813 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -1178.247416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.247416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.447416 (E_RNA) where: Base-Base interactions energy: -651.848 where: short stacking energy: -263.340 Base-Backbone interact. energy: 5.601 local terms energy: -287.200157 where: bonds (distance) C4'-P energy: -62.988 bonds (distance) P-C4' energy: -49.820 flat angles C4'-P-C4' energy: -63.025 flat angles P-C4'-P energy: -44.881 tors. eta vs tors. theta energy: -66.486 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1514.551613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.551613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.951613 (E_RNA) where: Base-Base interactions energy: -890.498 where: short stacking energy: -365.430 Base-Backbone interact. energy: -0.328 local terms energy: -368.125870 where: bonds (distance) C4'-P energy: -64.518 bonds (distance) P-C4' energy: -72.709 flat angles C4'-P-C4' energy: -77.966 flat angles P-C4'-P energy: -47.437 tors. eta vs tors. theta energy: -105.495 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1471.932635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.932635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.132635 (E_RNA) where: Base-Base interactions energy: -836.295 where: short stacking energy: -331.922 Base-Backbone interact. energy: -1.868 local terms energy: -379.968808 where: bonds (distance) C4'-P energy: -76.253 bonds (distance) P-C4' energy: -71.316 flat angles C4'-P-C4' energy: -77.085 flat angles P-C4'-P energy: -57.552 tors. eta vs tors. theta energy: -97.762 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -1499.005393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.005393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.605393 (E_RNA) where: Base-Base interactions energy: -862.016 where: short stacking energy: -354.286 Base-Backbone interact. energy: 0.103 local terms energy: -379.691977 where: bonds (distance) C4'-P energy: -71.651 bonds (distance) P-C4' energy: -66.046 flat angles C4'-P-C4' energy: -77.602 flat angles P-C4'-P energy: -53.263 tors. eta vs tors. theta energy: -111.129 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -1423.199518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.199518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.599518 (E_RNA) where: Base-Base interactions energy: -809.032 where: short stacking energy: -318.714 Base-Backbone interact. energy: 2.882 local terms energy: -361.449500 where: bonds (distance) C4'-P energy: -63.010 bonds (distance) P-C4' energy: -67.987 flat angles C4'-P-C4' energy: -75.607 flat angles P-C4'-P energy: -51.252 tors. eta vs tors. theta energy: -103.593 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -1403.799702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.799702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.799702 (E_RNA) where: Base-Base interactions energy: -820.967 where: short stacking energy: -332.862 Base-Backbone interact. energy: -0.587 local terms energy: -330.245199 where: bonds (distance) C4'-P energy: -61.362 bonds (distance) P-C4' energy: -59.509 flat angles C4'-P-C4' energy: -74.227 flat angles P-C4'-P energy: -37.759 tors. eta vs tors. theta energy: -97.389 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -1348.566243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.566243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.766243 (E_RNA) where: Base-Base interactions energy: -786.080 where: short stacking energy: -319.327 Base-Backbone interact. energy: -0.650 local terms energy: -308.036344 where: bonds (distance) C4'-P energy: -62.923 bonds (distance) P-C4' energy: -57.215 flat angles C4'-P-C4' energy: -64.718 flat angles P-C4'-P energy: -35.011 tors. eta vs tors. theta energy: -88.170 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -1346.457209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.457209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.057209 (E_RNA) where: Base-Base interactions energy: -764.071 where: short stacking energy: -324.818 Base-Backbone interact. energy: 1.781 local terms energy: -326.766832 where: bonds (distance) C4'-P energy: -53.775 bonds (distance) P-C4' energy: -65.170 flat angles C4'-P-C4' energy: -68.246 flat angles P-C4'-P energy: -48.676 tors. eta vs tors. theta energy: -90.900 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -1257.439841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.439841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.839841 (E_RNA) where: Base-Base interactions energy: -707.951 where: short stacking energy: -286.691 Base-Backbone interact. energy: -0.808 local terms energy: -302.081445 where: bonds (distance) C4'-P energy: -50.662 bonds (distance) P-C4' energy: -53.442 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -49.562 tors. eta vs tors. theta energy: -89.678 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -1281.635976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.635976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.035976 (E_RNA) where: Base-Base interactions energy: -727.979 where: short stacking energy: -297.306 Base-Backbone interact. energy: 1.436 local terms energy: -299.493141 where: bonds (distance) C4'-P energy: -54.076 bonds (distance) P-C4' energy: -57.803 flat angles C4'-P-C4' energy: -63.883 flat angles P-C4'-P energy: -44.097 tors. eta vs tors. theta energy: -79.634 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -1177.043046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.043046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.643046 (E_RNA) where: Base-Base interactions energy: -667.907 where: short stacking energy: -258.590 Base-Backbone interact. energy: -1.659 local terms energy: -250.077282 where: bonds (distance) C4'-P energy: -50.647 bonds (distance) P-C4' energy: -35.938 flat angles C4'-P-C4' energy: -60.952 flat angles P-C4'-P energy: -44.909 tors. eta vs tors. theta energy: -57.632 Dist. restrs. and SS energy: -257.400 (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: 108 Temperature: 0.900000 Total energy: -1526.314478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.314478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.914478 (E_RNA) where: Base-Base interactions energy: -910.024 where: short stacking energy: -366.958 Base-Backbone interact. energy: -0.380 local terms energy: -358.509958 where: bonds (distance) C4'-P energy: -56.438 bonds (distance) P-C4' energy: -63.074 flat angles C4'-P-C4' energy: -78.185 flat angles P-C4'-P energy: -52.338 tors. eta vs tors. theta energy: -108.474 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1480.293958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.293958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.693958 (E_RNA) where: Base-Base interactions energy: -858.039 where: short stacking energy: -366.529 Base-Backbone interact. energy: -0.894 local terms energy: -365.760955 where: bonds (distance) C4'-P energy: -66.432 bonds (distance) P-C4' energy: -63.006 flat angles C4'-P-C4' energy: -71.829 flat angles P-C4'-P energy: -56.752 tors. eta vs tors. theta energy: -107.742 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -1483.048477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.048477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.648477 (E_RNA) where: Base-Base interactions energy: -852.261 where: short stacking energy: -337.559 Base-Backbone interact. energy: 0.060 local terms energy: -373.447588 where: bonds (distance) C4'-P energy: -66.007 bonds (distance) P-C4' energy: -70.975 flat angles C4'-P-C4' energy: -70.631 flat angles P-C4'-P energy: -52.875 tors. eta vs tors. theta energy: -112.960 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -1419.789408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.789408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.989408 (E_RNA) where: Base-Base interactions energy: -817.068 where: short stacking energy: -334.808 Base-Backbone interact. energy: -0.276 local terms energy: -348.645560 where: bonds (distance) C4'-P energy: -60.699 bonds (distance) P-C4' energy: -58.467 flat angles C4'-P-C4' energy: -78.665 flat angles P-C4'-P energy: -44.744 tors. eta vs tors. theta energy: -106.070 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -1423.258975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.258975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.658975 (E_RNA) where: Base-Base interactions energy: -830.922 where: short stacking energy: -353.201 Base-Backbone interact. energy: -0.701 local terms energy: -336.035968 where: bonds (distance) C4'-P energy: -59.181 bonds (distance) P-C4' energy: -58.665 flat angles C4'-P-C4' energy: -67.851 flat angles P-C4'-P energy: -50.195 tors. eta vs tors. theta energy: -100.145 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -1347.070368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.070368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.270368 (E_RNA) where: Base-Base interactions energy: -769.856 where: short stacking energy: -315.787 Base-Backbone interact. energy: -1.329 local terms energy: -322.085429 where: bonds (distance) C4'-P energy: -60.810 bonds (distance) P-C4' energy: -59.082 flat angles C4'-P-C4' energy: -63.660 flat angles P-C4'-P energy: -46.572 tors. eta vs tors. theta energy: -91.961 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -1323.962381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.962381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.562381 (E_RNA) where: Base-Base interactions energy: -749.990 where: short stacking energy: -297.137 Base-Backbone interact. energy: -0.393 local terms energy: -316.179786 where: bonds (distance) C4'-P energy: -57.933 bonds (distance) P-C4' energy: -58.932 flat angles C4'-P-C4' energy: -67.854 flat angles P-C4'-P energy: -44.028 tors. eta vs tors. theta energy: -87.433 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -1262.742522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.742522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.742522 (E_RNA) where: Base-Base interactions energy: -722.046 where: short stacking energy: -288.206 Base-Backbone interact. energy: -1.296 local terms energy: -287.400843 where: bonds (distance) C4'-P energy: -50.172 bonds (distance) P-C4' energy: -59.136 flat angles C4'-P-C4' energy: -57.062 flat angles P-C4'-P energy: -42.850 tors. eta vs tors. theta energy: -78.181 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -1282.098638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.098638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.898638 (E_RNA) where: Base-Base interactions energy: -718.409 where: short stacking energy: -304.605 Base-Backbone interact. energy: -2.145 local terms energy: -311.344560 where: bonds (distance) C4'-P energy: -61.488 bonds (distance) P-C4' energy: -59.514 flat angles C4'-P-C4' energy: -56.488 flat angles P-C4'-P energy: -37.567 tors. eta vs tors. theta energy: -96.288 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -1195.683519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.683519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.883519 (E_RNA) where: Base-Base interactions energy: -672.516 where: short stacking energy: -256.952 Base-Backbone interact. energy: 0.232 local terms energy: -269.600348 where: bonds (distance) C4'-P energy: -64.387 bonds (distance) P-C4' energy: -56.227 flat angles C4'-P-C4' energy: -51.331 flat angles P-C4'-P energy: -38.964 tors. eta vs tors. theta energy: -58.691 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1514.332148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.332148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.932148 (E_RNA) where: Base-Base interactions energy: -893.553 where: short stacking energy: -348.243 Base-Backbone interact. energy: -0.357 local terms energy: -363.022578 where: bonds (distance) C4'-P energy: -61.418 bonds (distance) P-C4' energy: -70.495 flat angles C4'-P-C4' energy: -73.632 flat angles P-C4'-P energy: -55.712 tors. eta vs tors. theta energy: -101.765 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1485.486196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.486196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.086196 (E_RNA) where: Base-Base interactions energy: -860.763 where: short stacking energy: -359.044 Base-Backbone interact. energy: -0.629 local terms energy: -366.694133 where: bonds (distance) C4'-P energy: -63.981 bonds (distance) P-C4' energy: -61.711 flat angles C4'-P-C4' energy: -79.536 flat angles P-C4'-P energy: -54.010 tors. eta vs tors. theta energy: -107.455 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -1473.537616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.537616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.937616 (E_RNA) where: Base-Base interactions energy: -836.661 where: short stacking energy: -355.362 Base-Backbone interact. energy: -1.890 local terms energy: -379.386678 where: bonds (distance) C4'-P energy: -68.471 bonds (distance) P-C4' energy: -62.244 flat angles C4'-P-C4' energy: -81.436 flat angles P-C4'-P energy: -58.222 tors. eta vs tors. theta energy: -109.014 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -1435.030811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.030811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.630811 (E_RNA) where: Base-Base interactions energy: -837.824 where: short stacking energy: -337.705 Base-Backbone interact. energy: -1.013 local terms energy: -338.794387 where: bonds (distance) C4'-P energy: -68.144 bonds (distance) P-C4' energy: -57.816 flat angles C4'-P-C4' energy: -67.210 flat angles P-C4'-P energy: -44.773 tors. eta vs tors. theta energy: -100.851 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -1408.043463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.043463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.243463 (E_RNA) where: Base-Base interactions energy: -811.612 where: short stacking energy: -323.299 Base-Backbone interact. energy: -0.369 local terms energy: -342.262378 where: bonds (distance) C4'-P energy: -47.251 bonds (distance) P-C4' energy: -72.554 flat angles C4'-P-C4' energy: -74.384 flat angles P-C4'-P energy: -51.839 tors. eta vs tors. theta energy: -96.234 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -1378.039963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.039963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.239963 (E_RNA) where: Base-Base interactions energy: -793.929 where: short stacking energy: -324.808 Base-Backbone interact. energy: -0.292 local terms energy: -330.018918 where: bonds (distance) C4'-P energy: -59.475 bonds (distance) P-C4' energy: -52.672 flat angles C4'-P-C4' energy: -70.306 flat angles P-C4'-P energy: -51.470 tors. eta vs tors. theta energy: -96.096 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -1342.754126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.754126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.954126 (E_RNA) where: Base-Base interactions energy: -777.008 where: short stacking energy: -313.840 Base-Backbone interact. energy: 1.164 local terms energy: -313.110234 where: bonds (distance) C4'-P energy: -62.934 bonds (distance) P-C4' energy: -53.047 flat angles C4'-P-C4' energy: -70.073 flat angles P-C4'-P energy: -41.537 tors. eta vs tors. theta energy: -85.520 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -1292.499163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.499163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.299163 (E_RNA) where: Base-Base interactions energy: -748.817 where: short stacking energy: -291.465 Base-Backbone interact. energy: -0.803 local terms energy: -292.679717 where: bonds (distance) C4'-P energy: -43.771 bonds (distance) P-C4' energy: -53.056 flat angles C4'-P-C4' energy: -63.986 flat angles P-C4'-P energy: -43.144 tors. eta vs tors. theta energy: -88.722 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -1259.507707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.507707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.907707 (E_RNA) where: Base-Base interactions energy: -701.695 where: short stacking energy: -281.926 Base-Backbone interact. energy: -1.127 local terms energy: -301.086013 where: bonds (distance) C4'-P energy: -57.726 bonds (distance) P-C4' energy: -65.332 flat angles C4'-P-C4' energy: -67.335 flat angles P-C4'-P energy: -35.761 tors. eta vs tors. theta energy: -74.932 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -1146.609630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.609630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.409630 (E_RNA) where: Base-Base interactions energy: -661.909 where: short stacking energy: -246.291 Base-Backbone interact. energy: 0.855 local terms energy: -244.355779 where: bonds (distance) C4'-P energy: -43.128 bonds (distance) P-C4' energy: -56.447 flat angles C4'-P-C4' energy: -50.885 flat angles P-C4'-P energy: -42.364 tors. eta vs tors. theta energy: -51.532 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1497.319547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.319547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.119547 (E_RNA) where: Base-Base interactions energy: -869.539 where: short stacking energy: -359.652 Base-Backbone interact. energy: -0.799 local terms energy: -367.782334 where: bonds (distance) C4'-P energy: -59.990 bonds (distance) P-C4' energy: -66.572 flat angles C4'-P-C4' energy: -86.171 flat angles P-C4'-P energy: -48.608 tors. eta vs tors. theta energy: -106.441 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1510.948033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.948033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.548033 (E_RNA) where: Base-Base interactions energy: -888.100 where: short stacking energy: -353.894 Base-Backbone interact. energy: -0.969 local terms energy: -364.478626 where: bonds (distance) C4'-P energy: -63.666 bonds (distance) P-C4' energy: -66.952 flat angles C4'-P-C4' energy: -73.762 flat angles P-C4'-P energy: -54.572 tors. eta vs tors. theta energy: -105.526 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -1466.405340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.405340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.005340 (E_RNA) where: Base-Base interactions energy: -842.494 where: short stacking energy: -336.930 Base-Backbone interact. energy: -1.990 local terms energy: -364.521088 where: bonds (distance) C4'-P energy: -62.491 bonds (distance) P-C4' energy: -61.462 flat angles C4'-P-C4' energy: -84.157 flat angles P-C4'-P energy: -49.269 tors. eta vs tors. theta energy: -107.142 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -1428.909238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.909238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.109238 (E_RNA) where: Base-Base interactions energy: -833.735 where: short stacking energy: -331.141 Base-Backbone interact. energy: -2.363 local terms energy: -339.011709 where: bonds (distance) C4'-P energy: -59.673 bonds (distance) P-C4' energy: -55.011 flat angles C4'-P-C4' energy: -76.708 flat angles P-C4'-P energy: -47.389 tors. eta vs tors. theta energy: -100.229 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -1417.858444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.858444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.258444 (E_RNA) where: Base-Base interactions energy: -823.904 where: short stacking energy: -334.727 Base-Backbone interact. energy: -1.103 local terms energy: -337.250996 where: bonds (distance) C4'-P energy: -49.950 bonds (distance) P-C4' energy: -63.214 flat angles C4'-P-C4' energy: -73.938 flat angles P-C4'-P energy: -52.896 tors. eta vs tors. theta energy: -97.254 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -1383.789305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.789305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.989305 (E_RNA) where: Base-Base interactions energy: -790.693 where: short stacking energy: -320.539 Base-Backbone interact. energy: -0.431 local terms energy: -338.864732 where: bonds (distance) C4'-P energy: -57.762 bonds (distance) P-C4' energy: -64.810 flat angles C4'-P-C4' energy: -74.089 flat angles P-C4'-P energy: -39.296 tors. eta vs tors. theta energy: -102.908 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -1339.876168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.876168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.876168 (E_RNA) where: Base-Base interactions energy: -779.139 where: short stacking energy: -327.063 Base-Backbone interact. energy: 0.496 local terms energy: -318.233272 where: bonds (distance) C4'-P energy: -59.451 bonds (distance) P-C4' energy: -49.321 flat angles C4'-P-C4' energy: -68.304 flat angles P-C4'-P energy: -43.859 tors. eta vs tors. theta energy: -97.298 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -1273.321060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.321060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.721060 (E_RNA) where: Base-Base interactions energy: -715.515 where: short stacking energy: -279.272 Base-Backbone interact. energy: -1.042 local terms energy: -301.163661 where: bonds (distance) C4'-P energy: -57.781 bonds (distance) P-C4' energy: -57.501 flat angles C4'-P-C4' energy: -62.984 flat angles P-C4'-P energy: -49.954 tors. eta vs tors. theta energy: -72.943 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -1238.055160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.055160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.255160 (E_RNA) where: Base-Base interactions energy: -680.314 where: short stacking energy: -272.068 Base-Backbone interact. energy: -0.437 local terms energy: -303.504206 where: bonds (distance) C4'-P energy: -62.476 bonds (distance) P-C4' energy: -58.990 flat angles C4'-P-C4' energy: -67.109 flat angles P-C4'-P energy: -36.350 tors. eta vs tors. theta energy: -78.580 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -1159.016346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.016346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.616346 (E_RNA) where: Base-Base interactions energy: -637.622 where: short stacking energy: -234.832 Base-Backbone interact. energy: -1.054 local terms energy: -271.940122 where: bonds (distance) C4'-P energy: -62.307 bonds (distance) P-C4' energy: -61.587 flat angles C4'-P-C4' energy: -58.479 flat angles P-C4'-P energy: -36.796 tors. eta vs tors. theta energy: -52.772 Dist. restrs. and SS energy: -248.400 (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: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1510.178913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.178913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.578913 (E_RNA) where: Base-Base interactions energy: -868.630 where: short stacking energy: -352.923 Base-Backbone interact. energy: -2.619 local terms energy: -383.330131 where: bonds (distance) C4'-P energy: -69.398 bonds (distance) P-C4' energy: -72.641 flat angles C4'-P-C4' energy: -77.415 flat angles P-C4'-P energy: -53.146 tors. eta vs tors. theta energy: -110.730 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1517.173859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.173859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.773859 (E_RNA) where: Base-Base interactions energy: -907.466 where: short stacking energy: -372.568 Base-Backbone interact. energy: -0.697 local terms energy: -351.611328 where: bonds (distance) C4'-P energy: -64.362 bonds (distance) P-C4' energy: -62.410 flat angles C4'-P-C4' energy: -67.535 flat angles P-C4'-P energy: -54.761 tors. eta vs tors. theta energy: -102.544 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -1443.024867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.024867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.424867 (E_RNA) where: Base-Base interactions energy: -823.122 where: short stacking energy: -326.670 Base-Backbone interact. energy: -1.100 local terms energy: -363.203001 where: bonds (distance) C4'-P energy: -64.815 bonds (distance) P-C4' energy: -66.637 flat angles C4'-P-C4' energy: -76.507 flat angles P-C4'-P energy: -53.172 tors. eta vs tors. theta energy: -102.072 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -1424.761932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.761932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.561932 (E_RNA) where: Base-Base interactions energy: -826.653 where: short stacking energy: -330.015 Base-Backbone interact. energy: -0.906 local terms energy: -338.002342 where: bonds (distance) C4'-P energy: -54.286 bonds (distance) P-C4' energy: -58.478 flat angles C4'-P-C4' energy: -71.911 flat angles P-C4'-P energy: -50.200 tors. eta vs tors. theta energy: -103.127 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -1408.659114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.659114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.059114 (E_RNA) where: Base-Base interactions energy: -799.034 where: short stacking energy: -322.362 Base-Backbone interact. energy: -1.383 local terms energy: -352.641755 where: bonds (distance) C4'-P energy: -58.078 bonds (distance) P-C4' energy: -69.099 flat angles C4'-P-C4' energy: -67.311 flat angles P-C4'-P energy: -54.875 tors. eta vs tors. theta energy: -103.279 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -1359.547757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.547757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.747757 (E_RNA) where: Base-Base interactions energy: -758.077 where: short stacking energy: -311.928 Base-Backbone interact. energy: 0.626 local terms energy: -348.297365 where: bonds (distance) C4'-P energy: -69.674 bonds (distance) P-C4' energy: -58.128 flat angles C4'-P-C4' energy: -70.540 flat angles P-C4'-P energy: -50.097 tors. eta vs tors. theta energy: -99.859 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -1341.957297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.957297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.557297 (E_RNA) where: Base-Base interactions energy: -757.868 where: short stacking energy: -313.562 Base-Backbone interact. energy: 0.105 local terms energy: -326.793775 where: bonds (distance) C4'-P energy: -55.867 bonds (distance) P-C4' energy: -65.461 flat angles C4'-P-C4' energy: -69.007 flat angles P-C4'-P energy: -40.991 tors. eta vs tors. theta energy: -95.468 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -1259.969132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.969132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.769132 (E_RNA) where: Base-Base interactions energy: -726.336 where: short stacking energy: -288.277 Base-Backbone interact. energy: -0.392 local terms energy: -283.041543 where: bonds (distance) C4'-P energy: -45.293 bonds (distance) P-C4' energy: -63.051 flat angles C4'-P-C4' energy: -69.071 flat angles P-C4'-P energy: -36.837 tors. eta vs tors. theta energy: -68.789 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -1251.321601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.321601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.921601 (E_RNA) where: Base-Base interactions energy: -692.042 where: short stacking energy: -277.559 Base-Backbone interact. energy: -1.025 local terms energy: -309.854719 where: bonds (distance) C4'-P energy: -56.100 bonds (distance) P-C4' energy: -65.276 flat angles C4'-P-C4' energy: -65.024 flat angles P-C4'-P energy: -37.965 tors. eta vs tors. theta energy: -85.491 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -1168.496898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.496898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.896898 (E_RNA) where: Base-Base interactions energy: -664.455 where: short stacking energy: -254.346 Base-Backbone interact. energy: -1.203 local terms energy: -256.238106 where: bonds (distance) C4'-P energy: -58.424 bonds (distance) P-C4' energy: -44.146 flat angles C4'-P-C4' energy: -63.226 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -64.656 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1525.890863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.890863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.290863 (E_RNA) where: Base-Base interactions energy: -900.790 where: short stacking energy: -371.101 Base-Backbone interact. energy: -0.847 local terms energy: -368.653855 where: bonds (distance) C4'-P energy: -70.071 bonds (distance) P-C4' energy: -60.941 flat angles C4'-P-C4' energy: -73.770 flat angles P-C4'-P energy: -51.585 tors. eta vs tors. theta energy: -112.287 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1485.764708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.764708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.364708 (E_RNA) where: Base-Base interactions energy: -854.410 where: short stacking energy: -354.653 Base-Backbone interact. energy: -1.187 local terms energy: -372.768387 where: bonds (distance) C4'-P energy: -64.556 bonds (distance) P-C4' energy: -69.503 flat angles C4'-P-C4' energy: -77.989 flat angles P-C4'-P energy: -55.303 tors. eta vs tors. theta energy: -105.417 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -1468.274140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.274140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.674140 (E_RNA) where: Base-Base interactions energy: -841.441 where: short stacking energy: -346.127 Base-Backbone interact. energy: -0.020 local terms energy: -371.213381 where: bonds (distance) C4'-P energy: -68.131 bonds (distance) P-C4' energy: -68.824 flat angles C4'-P-C4' energy: -77.817 flat angles P-C4'-P energy: -50.976 tors. eta vs tors. theta energy: -105.466 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -1442.937814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.937814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.137814 (E_RNA) where: Base-Base interactions energy: -839.781 where: short stacking energy: -336.622 Base-Backbone interact. energy: -1.623 local terms energy: -347.733917 where: bonds (distance) C4'-P energy: -65.577 bonds (distance) P-C4' energy: -60.213 flat angles C4'-P-C4' energy: -73.367 flat angles P-C4'-P energy: -48.037 tors. eta vs tors. theta energy: -100.540 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -1386.527614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.527614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.127614 (E_RNA) where: Base-Base interactions energy: -798.246 where: short stacking energy: -337.975 Base-Backbone interact. energy: -1.006 local terms energy: -329.876078 where: bonds (distance) C4'-P energy: -51.947 bonds (distance) P-C4' energy: -59.225 flat angles C4'-P-C4' energy: -81.946 flat angles P-C4'-P energy: -42.939 tors. eta vs tors. theta energy: -93.819 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -1373.591431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.591431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.791431 (E_RNA) where: Base-Base interactions energy: -792.720 where: short stacking energy: -327.412 Base-Backbone interact. energy: 0.849 local terms energy: -327.919930 where: bonds (distance) C4'-P energy: -56.003 bonds (distance) P-C4' energy: -57.188 flat angles C4'-P-C4' energy: -69.037 flat angles P-C4'-P energy: -45.300 tors. eta vs tors. theta energy: -100.392 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -1379.864102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.864102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.864102 (E_RNA) where: Base-Base interactions energy: -783.583 where: short stacking energy: -310.585 Base-Backbone interact. energy: -0.075 local terms energy: -344.206685 where: bonds (distance) C4'-P energy: -59.136 bonds (distance) P-C4' energy: -75.677 flat angles C4'-P-C4' energy: -64.652 flat angles P-C4'-P energy: -53.552 tors. eta vs tors. theta energy: -91.189 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -1313.858245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.858245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.258245 (E_RNA) where: Base-Base interactions energy: -757.719 where: short stacking energy: -300.686 Base-Backbone interact. energy: -1.061 local terms energy: -299.478248 where: bonds (distance) C4'-P energy: -46.217 bonds (distance) P-C4' energy: -53.856 flat angles C4'-P-C4' energy: -67.645 flat angles P-C4'-P energy: -40.112 tors. eta vs tors. theta energy: -91.648 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -1262.202486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.202486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.402486 (E_RNA) where: Base-Base interactions energy: -714.824 where: short stacking energy: -275.139 Base-Backbone interact. energy: -2.255 local terms energy: -291.323299 where: bonds (distance) C4'-P energy: -53.514 bonds (distance) P-C4' energy: -53.156 flat angles C4'-P-C4' energy: -66.742 flat angles P-C4'-P energy: -39.506 tors. eta vs tors. theta energy: -78.405 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -1184.900188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.900188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.100188 (E_RNA) where: Base-Base interactions energy: -667.429 where: short stacking energy: -260.436 Base-Backbone interact. energy: -0.191 local terms energy: -272.480581 where: bonds (distance) C4'-P energy: -49.635 bonds (distance) P-C4' energy: -62.799 flat angles C4'-P-C4' energy: -52.650 flat angles P-C4'-P energy: -32.932 tors. eta vs tors. theta energy: -74.465 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1505.137825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.137825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.737825 (E_RNA) where: Base-Base interactions energy: -865.309 where: short stacking energy: -350.947 Base-Backbone interact. energy: -1.600 local terms energy: -380.828850 where: bonds (distance) C4'-P energy: -67.383 bonds (distance) P-C4' energy: -77.498 flat angles C4'-P-C4' energy: -75.832 flat angles P-C4'-P energy: -49.397 tors. eta vs tors. theta energy: -110.718 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1490.343852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.343852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.943852 (E_RNA) where: Base-Base interactions energy: -882.460 where: short stacking energy: -358.857 Base-Backbone interact. energy: -0.352 local terms energy: -350.131325 where: bonds (distance) C4'-P energy: -67.147 bonds (distance) P-C4' energy: -55.151 flat angles C4'-P-C4' energy: -74.317 flat angles P-C4'-P energy: -52.858 tors. eta vs tors. theta energy: -100.658 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -1445.687796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.687796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.287796 (E_RNA) where: Base-Base interactions energy: -816.335 where: short stacking energy: -325.140 Base-Backbone interact. energy: -2.706 local terms energy: -369.245942 where: bonds (distance) C4'-P energy: -73.146 bonds (distance) P-C4' energy: -61.456 flat angles C4'-P-C4' energy: -72.293 flat angles P-C4'-P energy: -59.753 tors. eta vs tors. theta energy: -102.598 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -1449.474781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.474781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.874781 (E_RNA) where: Base-Base interactions energy: -850.347 where: short stacking energy: -336.671 Base-Backbone interact. energy: -0.288 local terms energy: -352.239070 where: bonds (distance) C4'-P energy: -61.394 bonds (distance) P-C4' energy: -63.114 flat angles C4'-P-C4' energy: -77.710 flat angles P-C4'-P energy: -50.475 tors. eta vs tors. theta energy: -99.546 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -1396.812314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.812314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.212314 (E_RNA) where: Base-Base interactions energy: -810.377 where: short stacking energy: -315.075 Base-Backbone interact. energy: -1.349 local terms energy: -329.485964 where: bonds (distance) C4'-P energy: -61.579 bonds (distance) P-C4' energy: -63.011 flat angles C4'-P-C4' energy: -71.707 flat angles P-C4'-P energy: -44.604 tors. eta vs tors. theta energy: -88.585 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -1356.747687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.747687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.347687 (E_RNA) where: Base-Base interactions energy: -797.424 where: short stacking energy: -329.560 Base-Backbone interact. energy: -0.279 local terms energy: -310.644593 where: bonds (distance) C4'-P energy: -53.022 bonds (distance) P-C4' energy: -60.373 flat angles C4'-P-C4' energy: -67.295 flat angles P-C4'-P energy: -39.262 tors. eta vs tors. theta energy: -90.693 Dist. restrs. and SS energy: -248.400 (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: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -1346.931559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.931559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.731559 (E_RNA) where: Base-Base interactions energy: -774.128 where: short stacking energy: -327.721 Base-Backbone interact. energy: 0.389 local terms energy: -322.991980 where: bonds (distance) C4'-P energy: -62.434 bonds (distance) P-C4' energy: -49.805 flat angles C4'-P-C4' energy: -73.896 flat angles P-C4'-P energy: -33.634 tors. eta vs tors. theta energy: -103.222 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -1278.824914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.824914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.424914 (E_RNA) where: Base-Base interactions energy: -730.931 where: short stacking energy: -300.036 Base-Backbone interact. energy: -0.654 local terms energy: -289.840234 where: bonds (distance) C4'-P energy: -35.459 bonds (distance) P-C4' energy: -63.534 flat angles C4'-P-C4' energy: -55.055 flat angles P-C4'-P energy: -46.315 tors. eta vs tors. theta energy: -89.476 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -1256.072294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.072294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.072294 (E_RNA) where: Base-Base interactions energy: -704.737 where: short stacking energy: -279.347 Base-Backbone interact. energy: -0.733 local terms energy: -298.602078 where: bonds (distance) C4'-P energy: -60.246 bonds (distance) P-C4' energy: -56.416 flat angles C4'-P-C4' energy: -66.927 flat angles P-C4'-P energy: -34.731 tors. eta vs tors. theta energy: -80.281 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -1197.896573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.896573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.896573 (E_RNA) where: Base-Base interactions energy: -687.886 where: short stacking energy: -285.604 Base-Backbone interact. energy: 0.703 local terms energy: -267.713407 where: bonds (distance) C4'-P energy: -46.136 bonds (distance) P-C4' energy: -54.587 flat angles C4'-P-C4' energy: -60.457 flat angles P-C4'-P energy: -35.646 tors. eta vs tors. theta energy: -70.887 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1519.456203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.456203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.856203 (E_RNA) where: Base-Base interactions energy: -891.183 where: short stacking energy: -355.575 Base-Backbone interact. energy: 1.102 local terms energy: -373.774526 where: bonds (distance) C4'-P energy: -64.678 bonds (distance) P-C4' energy: -72.215 flat angles C4'-P-C4' energy: -74.415 flat angles P-C4'-P energy: -52.330 tors. eta vs tors. theta energy: -110.135 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -1503.030250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.030250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.430250 (E_RNA) where: Base-Base interactions energy: -884.209 where: short stacking energy: -367.450 Base-Backbone interact. energy: -0.243 local terms energy: -362.977777 where: bonds (distance) C4'-P energy: -68.907 bonds (distance) P-C4' energy: -60.578 flat angles C4'-P-C4' energy: -77.354 flat angles P-C4'-P energy: -48.515 tors. eta vs tors. theta energy: -107.625 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -1468.726450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.726450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.326450 (E_RNA) where: Base-Base interactions energy: -853.736 where: short stacking energy: -347.478 Base-Backbone interact. energy: -1.643 local terms energy: -355.947972 where: bonds (distance) C4'-P energy: -66.271 bonds (distance) P-C4' energy: -59.031 flat angles C4'-P-C4' energy: -74.823 flat angles P-C4'-P energy: -51.629 tors. eta vs tors. theta energy: -104.194 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -1449.168647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.168647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.168647 (E_RNA) where: Base-Base interactions energy: -849.898 where: short stacking energy: -339.848 Base-Backbone interact. energy: -0.566 local terms energy: -346.705348 where: bonds (distance) C4'-P energy: -65.590 bonds (distance) P-C4' energy: -57.356 flat angles C4'-P-C4' energy: -65.648 flat angles P-C4'-P energy: -53.650 tors. eta vs tors. theta energy: -104.462 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -1412.354624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.354624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.154624 (E_RNA) where: Base-Base interactions energy: -817.010 where: short stacking energy: -337.396 Base-Backbone interact. energy: 1.782 local terms energy: -346.926740 where: bonds (distance) C4'-P energy: -61.163 bonds (distance) P-C4' energy: -64.820 flat angles C4'-P-C4' energy: -76.913 flat angles P-C4'-P energy: -43.322 tors. eta vs tors. theta energy: -100.708 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -1371.221546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.221546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.621546 (E_RNA) where: Base-Base interactions energy: -772.479 where: short stacking energy: -312.068 Base-Backbone interact. energy: -1.850 local terms energy: -341.292437 where: bonds (distance) C4'-P energy: -65.892 bonds (distance) P-C4' energy: -54.928 flat angles C4'-P-C4' energy: -76.455 flat angles P-C4'-P energy: -48.444 tors. eta vs tors. theta energy: -95.575 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -1346.982181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.982181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.582181 (E_RNA) where: Base-Base interactions energy: -769.468 where: short stacking energy: -314.487 Base-Backbone interact. energy: -0.341 local terms energy: -328.772446 where: bonds (distance) C4'-P energy: -51.606 bonds (distance) P-C4' energy: -56.407 flat angles C4'-P-C4' energy: -67.545 flat angles P-C4'-P energy: -54.806 tors. eta vs tors. theta energy: -98.408 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -1269.143523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.143523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.343523 (E_RNA) where: Base-Base interactions energy: -706.083 where: short stacking energy: -271.748 Base-Backbone interact. energy: -0.772 local terms energy: -308.488499 where: bonds (distance) C4'-P energy: -51.293 bonds (distance) P-C4' energy: -63.701 flat angles C4'-P-C4' energy: -67.758 flat angles P-C4'-P energy: -40.084 tors. eta vs tors. theta energy: -85.653 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -1214.386163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.386163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.786163 (E_RNA) where: Base-Base interactions energy: -669.468 where: short stacking energy: -257.532 Base-Backbone interact. energy: -0.667 local terms energy: -297.651633 where: bonds (distance) C4'-P energy: -49.090 bonds (distance) P-C4' energy: -58.907 flat angles C4'-P-C4' energy: -70.059 flat angles P-C4'-P energy: -46.379 tors. eta vs tors. theta energy: -73.217 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -1222.296421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.296421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.896421 (E_RNA) where: Base-Base interactions energy: -706.017 where: short stacking energy: -286.700 Base-Backbone interact. energy: -1.224 local terms energy: -266.655387 where: bonds (distance) C4'-P energy: -49.701 bonds (distance) P-C4' energy: -43.917 flat angles C4'-P-C4' energy: -57.521 flat angles P-C4'-P energy: -41.291 tors. eta vs tors. theta energy: -74.225 Dist. restrs. and SS energy: -248.400 (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: 115 Temperature: 0.900000 Total energy: -1513.659706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.659706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.859706 (E_RNA) where: Base-Base interactions energy: -899.891 where: short stacking energy: -369.629 Base-Backbone interact. energy: 0.200 local terms energy: -360.168877 where: bonds (distance) C4'-P energy: -62.149 bonds (distance) P-C4' energy: -63.307 flat angles C4'-P-C4' energy: -72.702 flat angles P-C4'-P energy: -55.835 tors. eta vs tors. theta energy: -106.176 Dist. restrs. and SS energy: -253.800 (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: 3 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1471.439047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.439047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.239047 (E_RNA) where: Base-Base interactions energy: -864.059 where: short stacking energy: -356.214 Base-Backbone interact. energy: -0.537 local terms energy: -347.642423 where: bonds (distance) C4'-P energy: -58.572 bonds (distance) P-C4' energy: -62.904 flat angles C4'-P-C4' energy: -74.473 flat angles P-C4'-P energy: -40.973 tors. eta vs tors. theta energy: -110.721 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -1456.887011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.887011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.087011 (E_RNA) where: Base-Base interactions energy: -838.597 where: short stacking energy: -352.518 Base-Backbone interact. energy: -0.438 local terms energy: -364.051620 where: bonds (distance) C4'-P energy: -62.983 bonds (distance) P-C4' energy: -69.655 flat angles C4'-P-C4' energy: -74.084 flat angles P-C4'-P energy: -45.306 tors. eta vs tors. theta energy: -112.024 Dist. restrs. and SS energy: -253.800 (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: 115 Temperature: 1.050000 Total energy: -1433.559770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.559770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.959770 (E_RNA) where: Base-Base interactions energy: -823.603 where: short stacking energy: -340.457 Base-Backbone interact. energy: 1.088 local terms energy: -355.444972 where: bonds (distance) C4'-P energy: -63.258 bonds (distance) P-C4' energy: -67.132 flat angles C4'-P-C4' energy: -83.082 flat angles P-C4'-P energy: -43.062 tors. eta vs tors. theta energy: -98.910 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -1436.408204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.408204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.008204 (E_RNA) where: Base-Base interactions energy: -831.720 where: short stacking energy: -336.797 Base-Backbone interact. energy: -1.630 local terms energy: -345.658074 where: bonds (distance) C4'-P energy: -58.674 bonds (distance) P-C4' energy: -64.248 flat angles C4'-P-C4' energy: -70.737 flat angles P-C4'-P energy: -49.531 tors. eta vs tors. theta energy: -102.467 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -1387.549682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.549682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.749682 (E_RNA) where: Base-Base interactions energy: -825.426 where: short stacking energy: -332.004 Base-Backbone interact. energy: -1.578 local terms energy: -306.745917 where: bonds (distance) C4'-P energy: -53.973 bonds (distance) P-C4' energy: -48.907 flat angles C4'-P-C4' energy: -67.589 flat angles P-C4'-P energy: -40.764 tors. eta vs tors. theta energy: -95.512 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -1319.452942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.452942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.652942 (E_RNA) where: Base-Base interactions energy: -755.854 where: short stacking energy: -312.297 Base-Backbone interact. energy: 0.110 local terms energy: -309.909126 where: bonds (distance) C4'-P energy: -54.158 bonds (distance) P-C4' energy: -60.112 flat angles C4'-P-C4' energy: -67.640 flat angles P-C4'-P energy: -39.052 tors. eta vs tors. theta energy: -88.947 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -1278.981310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.981310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.581310 (E_RNA) where: Base-Base interactions energy: -731.709 where: short stacking energy: -287.156 Base-Backbone interact. energy: -0.411 local terms energy: -289.461892 where: bonds (distance) C4'-P energy: -50.161 bonds (distance) P-C4' energy: -60.305 flat angles C4'-P-C4' energy: -63.501 flat angles P-C4'-P energy: -34.198 tors. eta vs tors. theta energy: -81.297 Dist. restrs. and SS energy: -257.400 (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: 115 Temperature: 1.300000 Total energy: -1213.647815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.647815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.247815 (E_RNA) where: Base-Base interactions energy: -692.469 where: short stacking energy: -272.822 Base-Backbone interact. energy: -0.466 local terms energy: -281.313042 where: bonds (distance) C4'-P energy: -53.799 bonds (distance) P-C4' energy: -60.034 flat angles C4'-P-C4' energy: -62.210 flat angles P-C4'-P energy: -30.219 tors. eta vs tors. theta energy: -75.052 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -1219.463883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.463883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.863883 (E_RNA) where: Base-Base interactions energy: -697.758 where: short stacking energy: -276.565 Base-Backbone interact. energy: 1.165 local terms energy: -267.271134 where: bonds (distance) C4'-P energy: -48.585 bonds (distance) P-C4' energy: -52.476 flat angles C4'-P-C4' energy: -56.275 flat angles P-C4'-P energy: -40.548 tors. eta vs tors. theta energy: -69.388 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1516.065934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.065934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.665934 (E_RNA) where: Base-Base interactions energy: -893.843 where: short stacking energy: -365.696 Base-Backbone interact. energy: -1.803 local terms energy: -363.019906 where: bonds (distance) C4'-P energy: -73.041 bonds (distance) P-C4' energy: -56.296 flat angles C4'-P-C4' energy: -72.636 flat angles P-C4'-P energy: -47.839 tors. eta vs tors. theta energy: -113.208 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1476.096468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.096468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.696468 (E_RNA) where: Base-Base interactions energy: -852.273 where: short stacking energy: -352.664 Base-Backbone interact. energy: -0.638 local terms energy: -365.786323 where: bonds (distance) C4'-P energy: -56.727 bonds (distance) P-C4' energy: -69.262 flat angles C4'-P-C4' energy: -77.462 flat angles P-C4'-P energy: -54.406 tors. eta vs tors. theta energy: -107.930 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -1469.982587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.982587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.182587 (E_RNA) where: Base-Base interactions energy: -851.298 where: short stacking energy: -359.257 Base-Backbone interact. energy: -0.567 local terms energy: -364.317714 where: bonds (distance) C4'-P energy: -60.585 bonds (distance) P-C4' energy: -58.573 flat angles C4'-P-C4' energy: -84.453 flat angles P-C4'-P energy: -47.534 tors. eta vs tors. theta energy: -113.172 Dist. restrs. and SS energy: -253.800 (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: 116 Temperature: 1.050000 Total energy: -1449.302560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.302560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.502560 (E_RNA) where: Base-Base interactions energy: -839.006 where: short stacking energy: -340.641 Base-Backbone interact. energy: -2.596 local terms energy: -353.900131 where: bonds (distance) C4'-P energy: -59.992 bonds (distance) P-C4' energy: -67.166 flat angles C4'-P-C4' energy: -74.294 flat angles P-C4'-P energy: -49.962 tors. eta vs tors. theta energy: -102.485 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -1441.695338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.695338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.295338 (E_RNA) where: Base-Base interactions energy: -819.227 where: short stacking energy: -331.676 Base-Backbone interact. energy: -0.712 local terms energy: -364.356415 where: bonds (distance) C4'-P energy: -63.161 bonds (distance) P-C4' energy: -68.667 flat angles C4'-P-C4' energy: -79.063 flat angles P-C4'-P energy: -48.554 tors. eta vs tors. theta energy: -104.912 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -1404.638128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.638128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.638128 (E_RNA) where: Base-Base interactions energy: -808.799 where: short stacking energy: -328.864 Base-Backbone interact. energy: 0.046 local terms energy: -343.884182 where: bonds (distance) C4'-P energy: -54.209 bonds (distance) P-C4' energy: -61.099 flat angles C4'-P-C4' energy: -70.694 flat angles P-C4'-P energy: -52.445 tors. eta vs tors. theta energy: -105.438 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -1305.693918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.693918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.093918 (E_RNA) where: Base-Base interactions energy: -744.174 where: short stacking energy: -308.183 Base-Backbone interact. energy: -0.885 local terms energy: -305.035097 where: bonds (distance) C4'-P energy: -55.457 bonds (distance) P-C4' energy: -62.949 flat angles C4'-P-C4' energy: -67.573 flat angles P-C4'-P energy: -37.896 tors. eta vs tors. theta energy: -81.160 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -1304.919629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.919629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.519629 (E_RNA) where: Base-Base interactions energy: -742.921 where: short stacking energy: -286.847 Base-Backbone interact. energy: 0.032 local terms energy: -313.630367 where: bonds (distance) C4'-P energy: -55.035 bonds (distance) P-C4' energy: -64.947 flat angles C4'-P-C4' energy: -64.714 flat angles P-C4'-P energy: -48.468 tors. eta vs tors. theta energy: -80.466 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -1236.963985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.963985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.963985 (E_RNA) where: Base-Base interactions energy: -717.435 where: short stacking energy: -278.365 Base-Backbone interact. energy: 0.190 local terms energy: -267.718807 where: bonds (distance) C4'-P energy: -50.689 bonds (distance) P-C4' energy: -52.059 flat angles C4'-P-C4' energy: -59.376 flat angles P-C4'-P energy: -34.649 tors. eta vs tors. theta energy: -70.945 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -1190.144268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.144268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.344268 (E_RNA) where: Base-Base interactions energy: -680.117 where: short stacking energy: -273.640 Base-Backbone interact. energy: 4.621 local terms energy: -269.847941 where: bonds (distance) C4'-P energy: -53.877 bonds (distance) P-C4' energy: -53.789 flat angles C4'-P-C4' energy: -59.850 flat angles P-C4'-P energy: -35.822 tors. eta vs tors. theta energy: -66.511 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1516.952915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.952915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.352915 (E_RNA) where: Base-Base interactions energy: -882.466 where: short stacking energy: -358.576 Base-Backbone interact. energy: -2.532 local terms energy: -376.354874 where: bonds (distance) C4'-P energy: -68.593 bonds (distance) P-C4' energy: -77.513 flat angles C4'-P-C4' energy: -75.019 flat angles P-C4'-P energy: -44.740 tors. eta vs tors. theta energy: -110.489 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1497.170134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.170134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.370134 (E_RNA) where: Base-Base interactions energy: -873.826 where: short stacking energy: -360.970 Base-Backbone interact. energy: 0.954 local terms energy: -370.498419 where: bonds (distance) C4'-P energy: -62.667 bonds (distance) P-C4' energy: -65.243 flat angles C4'-P-C4' energy: -79.540 flat angles P-C4'-P energy: -57.515 tors. eta vs tors. theta energy: -105.534 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -1466.676264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.676264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.876264 (E_RNA) where: Base-Base interactions energy: -845.104 where: short stacking energy: -346.128 Base-Backbone interact. energy: -1.951 local terms energy: -365.821010 where: bonds (distance) C4'-P energy: -69.238 bonds (distance) P-C4' energy: -56.396 flat angles C4'-P-C4' energy: -75.719 flat angles P-C4'-P energy: -54.840 tors. eta vs tors. theta energy: -109.629 Dist. restrs. and SS energy: -253.800 (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: 117 Temperature: 1.050000 Total energy: -1441.247514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.247514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.847514 (E_RNA) where: Base-Base interactions energy: -826.076 where: short stacking energy: -334.047 Base-Backbone interact. energy: 0.074 local terms energy: -357.845465 where: bonds (distance) C4'-P energy: -65.051 bonds (distance) P-C4' energy: -65.648 flat angles C4'-P-C4' energy: -73.554 flat angles P-C4'-P energy: -51.299 tors. eta vs tors. theta energy: -102.292 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -1376.617318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.617318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.817318 (E_RNA) where: Base-Base interactions energy: -789.747 where: short stacking energy: -341.102 Base-Backbone interact. energy: -0.416 local terms energy: -332.654159 where: bonds (distance) C4'-P energy: -55.793 bonds (distance) P-C4' energy: -62.315 flat angles C4'-P-C4' energy: -80.398 flat angles P-C4'-P energy: -43.480 tors. eta vs tors. theta energy: -90.669 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -1372.166695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.166695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.966695 (E_RNA) where: Base-Base interactions energy: -778.710 where: short stacking energy: -321.714 Base-Backbone interact. energy: 2.518 local terms energy: -345.775244 where: bonds (distance) C4'-P energy: -65.870 bonds (distance) P-C4' energy: -58.805 flat angles C4'-P-C4' energy: -70.962 flat angles P-C4'-P energy: -54.473 tors. eta vs tors. theta energy: -95.665 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -1313.416362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.416362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.216362 (E_RNA) where: Base-Base interactions energy: -758.597 where: short stacking energy: -295.137 Base-Backbone interact. energy: -1.672 local terms energy: -302.947916 where: bonds (distance) C4'-P energy: -54.773 bonds (distance) P-C4' energy: -52.048 flat angles C4'-P-C4' energy: -67.996 flat angles P-C4'-P energy: -39.054 tors. eta vs tors. theta energy: -89.077 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -1282.759601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.759601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.159601 (E_RNA) where: Base-Base interactions energy: -726.791 where: short stacking energy: -301.881 Base-Backbone interact. energy: -1.240 local terms energy: -308.128336 where: bonds (distance) C4'-P energy: -57.020 bonds (distance) P-C4' energy: -58.528 flat angles C4'-P-C4' energy: -62.675 flat angles P-C4'-P energy: -45.332 tors. eta vs tors. theta energy: -84.573 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -1232.761539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.761539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.961539 (E_RNA) where: Base-Base interactions energy: -714.447 where: short stacking energy: -281.290 Base-Backbone interact. energy: -0.945 local terms energy: -272.569601 where: bonds (distance) C4'-P energy: -48.720 bonds (distance) P-C4' energy: -54.734 flat angles C4'-P-C4' energy: -63.699 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -77.629 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -1153.390066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.390066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.590066 (E_RNA) where: Base-Base interactions energy: -660.200 where: short stacking energy: -245.192 Base-Backbone interact. energy: 7.067 local terms energy: -246.457753 where: bonds (distance) C4'-P energy: -53.635 bonds (distance) P-C4' energy: -54.259 flat angles C4'-P-C4' energy: -58.643 flat angles P-C4'-P energy: -30.962 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1531.454287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.454287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.054287 (E_RNA) where: Base-Base interactions energy: -892.349 where: short stacking energy: -369.698 Base-Backbone interact. energy: 0.365 local terms energy: -382.070763 where: bonds (distance) C4'-P energy: -74.516 bonds (distance) P-C4' energy: -67.179 flat angles C4'-P-C4' energy: -78.708 flat angles P-C4'-P energy: -53.594 tors. eta vs tors. theta energy: -108.074 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1487.405853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.405853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.005853 (E_RNA) where: Base-Base interactions energy: -861.927 where: short stacking energy: -362.070 Base-Backbone interact. energy: -0.809 local terms energy: -367.270032 where: bonds (distance) C4'-P energy: -65.014 bonds (distance) P-C4' energy: -71.004 flat angles C4'-P-C4' energy: -75.858 flat angles P-C4'-P energy: -47.155 tors. eta vs tors. theta energy: -108.239 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -1472.938781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.938781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.938781 (E_RNA) where: Base-Base interactions energy: -857.234 where: short stacking energy: -341.202 Base-Backbone interact. energy: -0.592 local terms energy: -363.112480 where: bonds (distance) C4'-P energy: -64.790 bonds (distance) P-C4' energy: -55.095 flat angles C4'-P-C4' energy: -77.512 flat angles P-C4'-P energy: -53.781 tors. eta vs tors. theta energy: -111.936 Dist. restrs. and SS energy: -252.000 (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: 118 Temperature: 1.050000 Total energy: -1439.672481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.672481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.272481 (E_RNA) where: Base-Base interactions energy: -828.938 where: short stacking energy: -348.076 Base-Backbone interact. energy: -0.441 local terms energy: -352.893819 where: bonds (distance) C4'-P energy: -63.011 bonds (distance) P-C4' energy: -58.989 flat angles C4'-P-C4' energy: -74.482 flat angles P-C4'-P energy: -45.711 tors. eta vs tors. theta energy: -110.701 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -1402.568514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.568514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.968514 (E_RNA) where: Base-Base interactions energy: -813.225 where: short stacking energy: -342.391 Base-Backbone interact. energy: -0.719 local terms energy: -333.024621 where: bonds (distance) C4'-P energy: -51.406 bonds (distance) P-C4' energy: -56.649 flat angles C4'-P-C4' energy: -78.707 flat angles P-C4'-P energy: -45.816 tors. eta vs tors. theta energy: -100.447 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -1376.104905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.104905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.304905 (E_RNA) where: Base-Base interactions energy: -795.094 where: short stacking energy: -324.416 Base-Backbone interact. energy: -1.014 local terms energy: -326.196833 where: bonds (distance) C4'-P energy: -65.386 bonds (distance) P-C4' energy: -54.385 flat angles C4'-P-C4' energy: -63.220 flat angles P-C4'-P energy: -47.198 tors. eta vs tors. theta energy: -96.007 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -1325.156142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.156142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.556142 (E_RNA) where: Base-Base interactions energy: -768.838 where: short stacking energy: -308.031 Base-Backbone interact. energy: 0.406 local terms energy: -301.124426 where: bonds (distance) C4'-P energy: -52.308 bonds (distance) P-C4' energy: -56.242 flat angles C4'-P-C4' energy: -55.495 flat angles P-C4'-P energy: -46.934 tors. eta vs tors. theta energy: -90.146 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -1262.945563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.945563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.745563 (E_RNA) where: Base-Base interactions energy: -725.615 where: short stacking energy: -293.991 Base-Backbone interact. energy: -1.533 local terms energy: -285.597152 where: bonds (distance) C4'-P energy: -55.716 bonds (distance) P-C4' energy: -59.478 flat angles C4'-P-C4' energy: -61.821 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -82.478 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -1231.833215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.833215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.433215 (E_RNA) where: Base-Base interactions energy: -692.843 where: short stacking energy: -278.541 Base-Backbone interact. energy: 0.803 local terms energy: -291.392343 where: bonds (distance) C4'-P energy: -58.015 bonds (distance) P-C4' energy: -59.904 flat angles C4'-P-C4' energy: -65.252 flat angles P-C4'-P energy: -32.604 tors. eta vs tors. theta energy: -75.617 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -1168.524508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.524508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.124508 (E_RNA) where: Base-Base interactions energy: -635.151 where: short stacking energy: -238.280 Base-Backbone interact. energy: 1.843 local terms energy: -286.816415 where: bonds (distance) C4'-P energy: -63.720 bonds (distance) P-C4' energy: -54.124 flat angles C4'-P-C4' energy: -69.322 flat angles P-C4'-P energy: -32.912 tors. eta vs tors. theta energy: -66.739 Dist. restrs. and SS energy: -248.400 (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: 119 Temperature: 0.900000 Total energy: -1495.820616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.820616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.620616 (E_RNA) where: Base-Base interactions energy: -860.235 where: short stacking energy: -367.011 Base-Backbone interact. energy: -1.349 local terms energy: -375.037378 where: bonds (distance) C4'-P energy: -71.484 bonds (distance) P-C4' energy: -67.756 flat angles C4'-P-C4' energy: -77.511 flat angles P-C4'-P energy: -55.933 tors. eta vs tors. theta energy: -102.354 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1496.665110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.665110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.265110 (E_RNA) where: Base-Base interactions energy: -881.420 where: short stacking energy: -358.065 Base-Backbone interact. energy: -0.673 local terms energy: -357.172626 where: bonds (distance) C4'-P energy: -57.932 bonds (distance) P-C4' energy: -73.712 flat angles C4'-P-C4' energy: -71.122 flat angles P-C4'-P energy: -47.112 tors. eta vs tors. theta energy: -107.296 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -1479.051908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.051908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.651908 (E_RNA) where: Base-Base interactions energy: -872.696 where: short stacking energy: -363.967 Base-Backbone interact. energy: -1.516 local terms energy: -347.439066 where: bonds (distance) C4'-P energy: -62.879 bonds (distance) P-C4' energy: -62.674 flat angles C4'-P-C4' energy: -70.470 flat angles P-C4'-P energy: -45.467 tors. eta vs tors. theta energy: -105.948 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -1454.976758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.976758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.176758 (E_RNA) where: Base-Base interactions energy: -842.776 where: short stacking energy: -347.032 Base-Backbone interact. energy: -0.186 local terms energy: -358.214874 where: bonds (distance) C4'-P energy: -58.680 bonds (distance) P-C4' energy: -61.719 flat angles C4'-P-C4' energy: -76.117 flat angles P-C4'-P energy: -50.997 tors. eta vs tors. theta energy: -110.702 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -1423.422853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.422853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.022853 (E_RNA) where: Base-Base interactions energy: -817.198 where: short stacking energy: -336.550 Base-Backbone interact. energy: 2.007 local terms energy: -350.831317 where: bonds (distance) C4'-P energy: -61.792 bonds (distance) P-C4' energy: -63.575 flat angles C4'-P-C4' energy: -75.606 flat angles P-C4'-P energy: -47.916 tors. eta vs tors. theta energy: -101.943 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -1367.333417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.333417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.933417 (E_RNA) where: Base-Base interactions energy: -795.132 where: short stacking energy: -319.023 Base-Backbone interact. energy: -2.305 local terms energy: -312.496513 where: bonds (distance) C4'-P energy: -49.834 bonds (distance) P-C4' energy: -52.078 flat angles C4'-P-C4' energy: -68.622 flat angles P-C4'-P energy: -45.004 tors. eta vs tors. theta energy: -96.959 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -1339.265443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.265443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.465443 (E_RNA) where: Base-Base interactions energy: -774.852 where: short stacking energy: -313.630 Base-Backbone interact. energy: -0.019 local terms energy: -310.594085 where: bonds (distance) C4'-P energy: -53.947 bonds (distance) P-C4' energy: -54.146 flat angles C4'-P-C4' energy: -69.730 flat angles P-C4'-P energy: -41.548 tors. eta vs tors. theta energy: -91.223 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -1278.615602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.615602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.415602 (E_RNA) where: Base-Base interactions energy: -732.024 where: short stacking energy: -301.780 Base-Backbone interact. energy: -0.576 local terms energy: -295.815703 where: bonds (distance) C4'-P energy: -49.087 bonds (distance) P-C4' energy: -54.052 flat angles C4'-P-C4' energy: -57.556 flat angles P-C4'-P energy: -44.719 tors. eta vs tors. theta energy: -90.401 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -1219.778891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.778891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.978891 (E_RNA) where: Base-Base interactions energy: -699.131 where: short stacking energy: -268.650 Base-Backbone interact. energy: -0.323 local terms energy: -266.525036 where: bonds (distance) C4'-P energy: -49.659 bonds (distance) P-C4' energy: -56.662 flat angles C4'-P-C4' energy: -50.418 flat angles P-C4'-P energy: -39.583 tors. eta vs tors. theta energy: -70.204 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -1175.984339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.984339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.184339 (E_RNA) where: Base-Base interactions energy: -667.774 where: short stacking energy: -258.465 Base-Backbone interact. energy: -1.823 local terms energy: -270.586984 where: bonds (distance) C4'-P energy: -51.671 bonds (distance) P-C4' energy: -42.554 flat angles C4'-P-C4' energy: -63.603 flat angles P-C4'-P energy: -39.423 tors. eta vs tors. theta energy: -73.336 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1514.318037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.318037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.118037 (E_RNA) where: Base-Base interactions energy: -883.565 where: short stacking energy: -363.181 Base-Backbone interact. energy: -0.681 local terms energy: -370.871562 where: bonds (distance) C4'-P energy: -70.932 bonds (distance) P-C4' energy: -69.629 flat angles C4'-P-C4' energy: -77.825 flat angles P-C4'-P energy: -51.908 tors. eta vs tors. theta energy: -100.577 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1494.948154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.948154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.548154 (E_RNA) where: Base-Base interactions energy: -861.361 where: short stacking energy: -350.844 Base-Backbone interact. energy: 0.045 local terms energy: -376.232208 where: bonds (distance) C4'-P energy: -68.675 bonds (distance) P-C4' energy: -68.252 flat angles C4'-P-C4' energy: -73.220 flat angles P-C4'-P energy: -51.086 tors. eta vs tors. theta energy: -114.999 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -1474.382266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.382266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.582266 (E_RNA) where: Base-Base interactions energy: -848.594 where: short stacking energy: -356.280 Base-Backbone interact. energy: -0.103 local terms energy: -371.885756 where: bonds (distance) C4'-P energy: -73.891 bonds (distance) P-C4' energy: -60.834 flat angles C4'-P-C4' energy: -72.825 flat angles P-C4'-P energy: -55.880 tors. eta vs tors. theta energy: -108.455 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -1458.836278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.836278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.436278 (E_RNA) where: Base-Base interactions energy: -845.578 where: short stacking energy: -360.485 Base-Backbone interact. energy: -1.294 local terms energy: -354.564282 where: bonds (distance) C4'-P energy: -60.544 bonds (distance) P-C4' energy: -70.007 flat angles C4'-P-C4' energy: -67.789 flat angles P-C4'-P energy: -52.835 tors. eta vs tors. theta energy: -103.390 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -1431.467778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.467778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.867778 (E_RNA) where: Base-Base interactions energy: -832.460 where: short stacking energy: -330.877 Base-Backbone interact. energy: -2.001 local terms energy: -341.406578 where: bonds (distance) C4'-P energy: -63.217 bonds (distance) P-C4' energy: -61.943 flat angles C4'-P-C4' energy: -72.778 flat angles P-C4'-P energy: -44.666 tors. eta vs tors. theta energy: -98.802 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -1369.903458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.903458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.903458 (E_RNA) where: Base-Base interactions energy: -795.494 where: short stacking energy: -325.504 Base-Backbone interact. energy: -1.561 local terms energy: -320.848635 where: bonds (distance) C4'-P energy: -49.789 bonds (distance) P-C4' energy: -51.016 flat angles C4'-P-C4' energy: -68.941 flat angles P-C4'-P energy: -51.914 tors. eta vs tors. theta energy: -99.189 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -1308.303102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.303102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.303102 (E_RNA) where: Base-Base interactions energy: -745.946 where: short stacking energy: -307.614 Base-Backbone interact. energy: 0.312 local terms energy: -310.669281 where: bonds (distance) C4'-P energy: -55.447 bonds (distance) P-C4' energy: -55.596 flat angles C4'-P-C4' energy: -67.338 flat angles P-C4'-P energy: -48.481 tors. eta vs tors. theta energy: -83.807 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -1285.233209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.233209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.033209 (E_RNA) where: Base-Base interactions energy: -736.662 where: short stacking energy: -287.503 Base-Backbone interact. energy: -3.180 local terms energy: -295.191692 where: bonds (distance) C4'-P energy: -50.971 bonds (distance) P-C4' energy: -49.354 flat angles C4'-P-C4' energy: -66.557 flat angles P-C4'-P energy: -38.704 tors. eta vs tors. theta energy: -89.605 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -1244.704985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.704985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.504985 (E_RNA) where: Base-Base interactions energy: -727.170 where: short stacking energy: -278.365 Base-Backbone interact. energy: 1.055 local terms energy: -259.389621 where: bonds (distance) C4'-P energy: -50.217 bonds (distance) P-C4' energy: -44.487 flat angles C4'-P-C4' energy: -62.164 flat angles P-C4'-P energy: -29.622 tors. eta vs tors. theta energy: -72.900 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -1160.922541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.922541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.722541 (E_RNA) where: Base-Base interactions energy: -660.089 where: short stacking energy: -254.390 Base-Backbone interact. energy: -1.397 local terms energy: -258.235838 where: bonds (distance) C4'-P energy: -43.274 bonds (distance) P-C4' energy: -44.796 flat angles C4'-P-C4' energy: -68.570 flat angles P-C4'-P energy: -35.680 tors. eta vs tors. theta energy: -65.915 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1521.320087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.320087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.920087 (E_RNA) where: Base-Base interactions energy: -893.647 where: short stacking energy: -359.470 Base-Backbone interact. energy: -0.789 local terms energy: -369.483655 where: bonds (distance) C4'-P energy: -66.992 bonds (distance) P-C4' energy: -78.066 flat angles C4'-P-C4' energy: -69.184 flat angles P-C4'-P energy: -48.575 tors. eta vs tors. theta energy: -106.667 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1486.706399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.706399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.506399 (E_RNA) where: Base-Base interactions energy: -865.724 where: short stacking energy: -337.349 Base-Backbone interact. energy: -0.861 local terms energy: -360.921748 where: bonds (distance) C4'-P energy: -60.635 bonds (distance) P-C4' energy: -67.253 flat angles C4'-P-C4' energy: -76.570 flat angles P-C4'-P energy: -47.329 tors. eta vs tors. theta energy: -109.135 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -1468.946743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.946743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.346743 (E_RNA) where: Base-Base interactions energy: -851.188 where: short stacking energy: -355.373 Base-Backbone interact. energy: -1.647 local terms energy: -360.511853 where: bonds (distance) C4'-P energy: -61.189 bonds (distance) P-C4' energy: -63.441 flat angles C4'-P-C4' energy: -80.312 flat angles P-C4'-P energy: -53.403 tors. eta vs tors. theta energy: -102.166 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -1428.289597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.289597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.889597 (E_RNA) where: Base-Base interactions energy: -834.721 where: short stacking energy: -338.668 Base-Backbone interact. energy: -0.740 local terms energy: -335.428972 where: bonds (distance) C4'-P energy: -59.149 bonds (distance) P-C4' energy: -57.192 flat angles C4'-P-C4' energy: -64.152 flat angles P-C4'-P energy: -43.045 tors. eta vs tors. theta energy: -111.891 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -1404.345612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.345612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.545612 (E_RNA) where: Base-Base interactions energy: -801.417 where: short stacking energy: -338.665 Base-Backbone interact. energy: -0.490 local terms energy: -348.638676 where: bonds (distance) C4'-P energy: -52.699 bonds (distance) P-C4' energy: -65.896 flat angles C4'-P-C4' energy: -72.416 flat angles P-C4'-P energy: -55.164 tors. eta vs tors. theta energy: -102.464 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -1377.788378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.788378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.188378 (E_RNA) where: Base-Base interactions energy: -798.400 where: short stacking energy: -317.984 Base-Backbone interact. energy: 0.626 local terms energy: -324.414501 where: bonds (distance) C4'-P energy: -67.359 bonds (distance) P-C4' energy: -50.451 flat angles C4'-P-C4' energy: -72.201 flat angles P-C4'-P energy: -41.776 tors. eta vs tors. theta energy: -92.628 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -1297.197165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.197165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.397165 (E_RNA) where: Base-Base interactions energy: -749.883 where: short stacking energy: -303.654 Base-Backbone interact. energy: -0.394 local terms energy: -293.120368 where: bonds (distance) C4'-P energy: -52.590 bonds (distance) P-C4' energy: -53.917 flat angles C4'-P-C4' energy: -63.048 flat angles P-C4'-P energy: -34.834 tors. eta vs tors. theta energy: -88.731 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -1313.644724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.644724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.444724 (E_RNA) where: Base-Base interactions energy: -754.050 where: short stacking energy: -313.786 Base-Backbone interact. energy: -1.492 local terms energy: -307.902822 where: bonds (distance) C4'-P energy: -51.951 bonds (distance) P-C4' energy: -47.298 flat angles C4'-P-C4' energy: -73.599 flat angles P-C4'-P energy: -40.760 tors. eta vs tors. theta energy: -94.295 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -1233.505610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.505610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.505610 (E_RNA) where: Base-Base interactions energy: -693.931 where: short stacking energy: -274.714 Base-Backbone interact. energy: 0.461 local terms energy: -288.035222 where: bonds (distance) C4'-P energy: -50.614 bonds (distance) P-C4' energy: -55.198 flat angles C4'-P-C4' energy: -60.817 flat angles P-C4'-P energy: -45.172 tors. eta vs tors. theta energy: -76.234 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -1171.258477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.258477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.258477 (E_RNA) where: Base-Base interactions energy: -657.567 where: short stacking energy: -256.481 Base-Backbone interact. energy: 0.064 local terms energy: -261.755819 where: bonds (distance) C4'-P energy: -57.707 bonds (distance) P-C4' energy: -57.212 flat angles C4'-P-C4' energy: -48.289 flat angles P-C4'-P energy: -38.415 tors. eta vs tors. theta energy: -60.133 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1525.438321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.438321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.638321 (E_RNA) where: Base-Base interactions energy: -892.270 where: short stacking energy: -377.741 Base-Backbone interact. energy: -1.104 local terms energy: -378.264163 where: bonds (distance) C4'-P energy: -58.968 bonds (distance) P-C4' energy: -67.290 flat angles C4'-P-C4' energy: -84.516 flat angles P-C4'-P energy: -55.358 tors. eta vs tors. theta energy: -112.134 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1483.923794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.923794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.523794 (E_RNA) where: Base-Base interactions energy: -868.115 where: short stacking energy: -359.030 Base-Backbone interact. energy: -2.080 local terms energy: -356.328168 where: bonds (distance) C4'-P energy: -68.586 bonds (distance) P-C4' energy: -57.314 flat angles C4'-P-C4' energy: -75.828 flat angles P-C4'-P energy: -53.851 tors. eta vs tors. theta energy: -100.749 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -1467.599730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.599730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.599730 (E_RNA) where: Base-Base interactions energy: -866.939 where: short stacking energy: -345.881 Base-Backbone interact. energy: -0.202 local terms energy: -348.458340 where: bonds (distance) C4'-P energy: -55.867 bonds (distance) P-C4' energy: -64.375 flat angles C4'-P-C4' energy: -69.245 flat angles P-C4'-P energy: -52.517 tors. eta vs tors. theta energy: -106.455 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -1466.522877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.522877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.122877 (E_RNA) where: Base-Base interactions energy: -849.083 where: short stacking energy: -338.688 Base-Backbone interact. energy: -0.250 local terms energy: -359.790526 where: bonds (distance) C4'-P energy: -68.794 bonds (distance) P-C4' energy: -65.156 flat angles C4'-P-C4' energy: -69.116 flat angles P-C4'-P energy: -53.961 tors. eta vs tors. theta energy: -102.764 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -1400.824970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.824970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.624970 (E_RNA) where: Base-Base interactions energy: -810.340 where: short stacking energy: -327.446 Base-Backbone interact. energy: -1.027 local terms energy: -339.258244 where: bonds (distance) C4'-P energy: -54.940 bonds (distance) P-C4' energy: -61.201 flat angles C4'-P-C4' energy: -76.345 flat angles P-C4'-P energy: -52.449 tors. eta vs tors. theta energy: -94.322 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -1368.147995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.147995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.147995 (E_RNA) where: Base-Base interactions energy: -798.325 where: short stacking energy: -330.336 Base-Backbone interact. energy: 3.150 local terms energy: -320.973698 where: bonds (distance) C4'-P energy: -55.906 bonds (distance) P-C4' energy: -58.018 flat angles C4'-P-C4' energy: -72.304 flat angles P-C4'-P energy: -33.117 tors. eta vs tors. theta energy: -101.629 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -1320.423246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.423246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.623246 (E_RNA) where: Base-Base interactions energy: -745.744 where: short stacking energy: -301.664 Base-Backbone interact. energy: -1.916 local terms energy: -318.963186 where: bonds (distance) C4'-P energy: -46.521 bonds (distance) P-C4' energy: -60.370 flat angles C4'-P-C4' energy: -67.286 flat angles P-C4'-P energy: -52.393 tors. eta vs tors. theta energy: -92.394 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -1270.916996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.916996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.316996 (E_RNA) where: Base-Base interactions energy: -717.684 where: short stacking energy: -271.960 Base-Backbone interact. energy: -0.503 local terms energy: -297.129956 where: bonds (distance) C4'-P energy: -61.559 bonds (distance) P-C4' energy: -51.810 flat angles C4'-P-C4' energy: -57.848 flat angles P-C4'-P energy: -43.150 tors. eta vs tors. theta energy: -82.763 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -1201.737185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.737185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.737185 (E_RNA) where: Base-Base interactions energy: -687.883 where: short stacking energy: -276.652 Base-Backbone interact. energy: 3.417 local terms energy: -274.271661 where: bonds (distance) C4'-P energy: -50.221 bonds (distance) P-C4' energy: -48.923 flat angles C4'-P-C4' energy: -61.699 flat angles P-C4'-P energy: -43.684 tors. eta vs tors. theta energy: -69.746 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -1217.560613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.560613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.360613 (E_RNA) where: Base-Base interactions energy: -703.136 where: short stacking energy: -271.013 Base-Backbone interact. energy: 0.162 local terms energy: -264.386820 where: bonds (distance) C4'-P energy: -46.037 bonds (distance) P-C4' energy: -56.467 flat angles C4'-P-C4' energy: -56.374 flat angles P-C4'-P energy: -36.088 tors. eta vs tors. theta energy: -69.421 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1525.596217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.596217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.196217 (E_RNA) where: Base-Base interactions energy: -889.210 where: short stacking energy: -366.554 Base-Backbone interact. energy: -0.214 local terms energy: -378.772896 where: bonds (distance) C4'-P energy: -67.200 bonds (distance) P-C4' energy: -70.940 flat angles C4'-P-C4' energy: -80.911 flat angles P-C4'-P energy: -51.417 tors. eta vs tors. theta energy: -108.305 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1507.230084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.230084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.230084 (E_RNA) where: Base-Base interactions energy: -874.323 where: short stacking energy: -368.962 Base-Backbone interact. energy: -1.133 local terms energy: -379.773425 where: bonds (distance) C4'-P energy: -65.819 bonds (distance) P-C4' energy: -72.413 flat angles C4'-P-C4' energy: -79.476 flat angles P-C4'-P energy: -53.346 tors. eta vs tors. theta energy: -108.718 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -1473.628204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.628204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.428204 (E_RNA) where: Base-Base interactions energy: -854.282 where: short stacking energy: -351.309 Base-Backbone interact. energy: -1.062 local terms energy: -359.084856 where: bonds (distance) C4'-P energy: -66.966 bonds (distance) P-C4' energy: -66.597 flat angles C4'-P-C4' energy: -71.894 flat angles P-C4'-P energy: -46.947 tors. eta vs tors. theta energy: -106.681 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -1456.246475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.246475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.046475 (E_RNA) where: Base-Base interactions energy: -852.194 where: short stacking energy: -333.064 Base-Backbone interact. energy: -2.478 local terms energy: -351.374971 where: bonds (distance) C4'-P energy: -64.635 bonds (distance) P-C4' energy: -58.408 flat angles C4'-P-C4' energy: -66.897 flat angles P-C4'-P energy: -57.542 tors. eta vs tors. theta energy: -103.893 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -1400.880479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.880479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.280479 (E_RNA) where: Base-Base interactions energy: -811.219 where: short stacking energy: -321.638 Base-Backbone interact. energy: -0.829 local terms energy: -333.232499 where: bonds (distance) C4'-P energy: -59.017 bonds (distance) P-C4' energy: -67.264 flat angles C4'-P-C4' energy: -65.221 flat angles P-C4'-P energy: -49.005 tors. eta vs tors. theta energy: -92.726 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -1382.741780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.741780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.741780 (E_RNA) where: Base-Base interactions energy: -789.480 where: short stacking energy: -320.373 Base-Backbone interact. energy: -1.481 local terms energy: -339.781195 where: bonds (distance) C4'-P energy: -67.895 bonds (distance) P-C4' energy: -57.684 flat angles C4'-P-C4' energy: -70.414 flat angles P-C4'-P energy: -47.179 tors. eta vs tors. theta energy: -96.608 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -1327.973526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.973526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.773526 (E_RNA) where: Base-Base interactions energy: -762.245 where: short stacking energy: -316.526 Base-Backbone interact. energy: -2.220 local terms energy: -313.308688 where: bonds (distance) C4'-P energy: -57.673 bonds (distance) P-C4' energy: -52.327 flat angles C4'-P-C4' energy: -70.669 flat angles P-C4'-P energy: -42.698 tors. eta vs tors. theta energy: -89.941 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -1268.441315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.441315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.441315 (E_RNA) where: Base-Base interactions energy: -716.748 where: short stacking energy: -284.237 Base-Backbone interact. energy: -1.278 local terms energy: -307.414826 where: bonds (distance) C4'-P energy: -62.529 bonds (distance) P-C4' energy: -58.564 flat angles C4'-P-C4' energy: -61.203 flat angles P-C4'-P energy: -42.236 tors. eta vs tors. theta energy: -82.882 Dist. restrs. and SS energy: -243.000 (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: 123 Temperature: 1.300000 Total energy: -1200.610799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.610799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.210799 (E_RNA) where: Base-Base interactions energy: -670.009 where: short stacking energy: -264.466 Base-Backbone interact. energy: -1.319 local terms energy: -271.882269 where: bonds (distance) C4'-P energy: -47.416 bonds (distance) P-C4' energy: -60.375 flat angles C4'-P-C4' energy: -69.013 flat angles P-C4'-P energy: -29.829 tors. eta vs tors. theta energy: -65.249 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -1235.405046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.405046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.805046 (E_RNA) where: Base-Base interactions energy: -715.787 where: short stacking energy: -289.453 Base-Backbone interact. energy: -2.718 local terms energy: -270.300701 where: bonds (distance) C4'-P energy: -50.397 bonds (distance) P-C4' energy: -42.954 flat angles C4'-P-C4' energy: -56.179 flat angles P-C4'-P energy: -37.773 tors. eta vs tors. theta energy: -82.998 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1523.621757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.621757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.221757 (E_RNA) where: Base-Base interactions energy: -899.090 where: short stacking energy: -379.686 Base-Backbone interact. energy: -1.912 local terms energy: -365.219701 where: bonds (distance) C4'-P energy: -62.737 bonds (distance) P-C4' energy: -64.885 flat angles C4'-P-C4' energy: -75.699 flat angles P-C4'-P energy: -50.202 tors. eta vs tors. theta energy: -111.696 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1479.197687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.197687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.797687 (E_RNA) where: Base-Base interactions energy: -867.691 where: short stacking energy: -346.462 Base-Backbone interact. energy: 0.024 local terms energy: -354.129980 where: bonds (distance) C4'-P energy: -57.937 bonds (distance) P-C4' energy: -68.489 flat angles C4'-P-C4' energy: -72.893 flat angles P-C4'-P energy: -56.797 tors. eta vs tors. theta energy: -98.015 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -1451.949775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.949775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.549775 (E_RNA) where: Base-Base interactions energy: -846.118 where: short stacking energy: -341.552 Base-Backbone interact. energy: -0.651 local terms energy: -347.781107 where: bonds (distance) C4'-P energy: -69.220 bonds (distance) P-C4' energy: -63.714 flat angles C4'-P-C4' energy: -64.649 flat angles P-C4'-P energy: -45.706 tors. eta vs tors. theta energy: -104.492 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -1445.876173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.876173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.276173 (E_RNA) where: Base-Base interactions energy: -839.212 where: short stacking energy: -337.467 Base-Backbone interact. energy: -0.341 local terms energy: -350.723489 where: bonds (distance) C4'-P energy: -62.657 bonds (distance) P-C4' energy: -51.547 flat angles C4'-P-C4' energy: -79.587 flat angles P-C4'-P energy: -49.442 tors. eta vs tors. theta energy: -107.491 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -1402.471981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.471981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.271981 (E_RNA) where: Base-Base interactions energy: -802.755 where: short stacking energy: -326.569 Base-Backbone interact. energy: -1.733 local terms energy: -347.783565 where: bonds (distance) C4'-P energy: -54.067 bonds (distance) P-C4' energy: -67.915 flat angles C4'-P-C4' energy: -68.337 flat angles P-C4'-P energy: -59.745 tors. eta vs tors. theta energy: -97.720 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -1388.751260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.751260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.751260 (E_RNA) where: Base-Base interactions energy: -817.783 where: short stacking energy: -333.061 Base-Backbone interact. energy: -2.069 local terms energy: -316.899344 where: bonds (distance) C4'-P energy: -52.905 bonds (distance) P-C4' energy: -47.631 flat angles C4'-P-C4' energy: -74.779 flat angles P-C4'-P energy: -37.446 tors. eta vs tors. theta energy: -104.139 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -1332.698118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.698118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.498118 (E_RNA) where: Base-Base interactions energy: -762.166 where: short stacking energy: -307.630 Base-Backbone interact. energy: -1.749 local terms energy: -318.583811 where: bonds (distance) C4'-P energy: -66.354 bonds (distance) P-C4' energy: -56.067 flat angles C4'-P-C4' energy: -57.001 flat angles P-C4'-P energy: -50.470 tors. eta vs tors. theta energy: -88.692 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -1261.847697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.847697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.447697 (E_RNA) where: Base-Base interactions energy: -722.203 where: short stacking energy: -291.194 Base-Backbone interact. energy: -0.047 local terms energy: -282.198024 where: bonds (distance) C4'-P energy: -51.612 bonds (distance) P-C4' energy: -55.973 flat angles C4'-P-C4' energy: -59.624 flat angles P-C4'-P energy: -35.051 tors. eta vs tors. theta energy: -79.938 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -1278.590010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.590010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.790010 (E_RNA) where: Base-Base interactions energy: -742.271 where: short stacking energy: -314.679 Base-Backbone interact. energy: -0.324 local terms energy: -282.194530 where: bonds (distance) C4'-P energy: -44.442 bonds (distance) P-C4' energy: -43.130 flat angles C4'-P-C4' energy: -69.618 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -92.823 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -1150.104067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.104067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.304067 (E_RNA) where: Base-Base interactions energy: -643.933 where: short stacking energy: -246.774 Base-Backbone interact. energy: -0.693 local terms energy: -260.677442 where: bonds (distance) C4'-P energy: -43.825 bonds (distance) P-C4' energy: -63.726 flat angles C4'-P-C4' energy: -49.042 flat angles P-C4'-P energy: -37.985 tors. eta vs tors. theta energy: -66.100 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1531.224459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.224459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.024459 (E_RNA) where: Base-Base interactions energy: -884.137 where: short stacking energy: -358.059 Base-Backbone interact. energy: -1.568 local terms energy: -386.319783 where: bonds (distance) C4'-P energy: -63.864 bonds (distance) P-C4' energy: -67.818 flat angles C4'-P-C4' energy: -84.946 flat angles P-C4'-P energy: -56.999 tors. eta vs tors. theta energy: -112.693 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1470.358751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.358751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.558751 (E_RNA) where: Base-Base interactions energy: -875.026 where: short stacking energy: -342.611 Base-Backbone interact. energy: -1.108 local terms energy: -340.424739 where: bonds (distance) C4'-P energy: -53.597 bonds (distance) P-C4' energy: -58.334 flat angles C4'-P-C4' energy: -73.594 flat angles P-C4'-P energy: -52.162 tors. eta vs tors. theta energy: -102.738 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -1468.957320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.957320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.957320 (E_RNA) where: Base-Base interactions energy: -858.516 where: short stacking energy: -345.713 Base-Backbone interact. energy: -1.690 local terms energy: -356.751712 where: bonds (distance) C4'-P energy: -67.455 bonds (distance) P-C4' energy: -65.173 flat angles C4'-P-C4' energy: -66.025 flat angles P-C4'-P energy: -55.485 tors. eta vs tors. theta energy: -102.615 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -1468.582910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.582910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.582910 (E_RNA) where: Base-Base interactions energy: -840.590 where: short stacking energy: -340.005 Base-Backbone interact. energy: -1.410 local terms energy: -374.582212 where: bonds (distance) C4'-P energy: -68.098 bonds (distance) P-C4' energy: -72.428 flat angles C4'-P-C4' energy: -80.851 flat angles P-C4'-P energy: -50.674 tors. eta vs tors. theta energy: -102.531 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -1411.853031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.853031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.253031 (E_RNA) where: Base-Base interactions energy: -808.529 where: short stacking energy: -324.733 Base-Backbone interact. energy: -2.363 local terms energy: -345.360695 where: bonds (distance) C4'-P energy: -60.781 bonds (distance) P-C4' energy: -59.326 flat angles C4'-P-C4' energy: -71.483 flat angles P-C4'-P energy: -55.890 tors. eta vs tors. theta energy: -97.880 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -1329.522479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.522479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.922479 (E_RNA) where: Base-Base interactions energy: -763.638 where: short stacking energy: -309.723 Base-Backbone interact. energy: -0.742 local terms energy: -309.542732 where: bonds (distance) C4'-P energy: -58.271 bonds (distance) P-C4' energy: -58.303 flat angles C4'-P-C4' energy: -74.924 flat angles P-C4'-P energy: -36.414 tors. eta vs tors. theta energy: -81.630 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -1343.303671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.303671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.303671 (E_RNA) where: Base-Base interactions energy: -758.172 where: short stacking energy: -316.285 Base-Backbone interact. energy: 0.941 local terms energy: -334.071807 where: bonds (distance) C4'-P energy: -52.950 bonds (distance) P-C4' energy: -57.187 flat angles C4'-P-C4' energy: -76.913 flat angles P-C4'-P energy: -49.874 tors. eta vs tors. theta energy: -97.147 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -1251.259109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.259109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.659109 (E_RNA) where: Base-Base interactions energy: -710.970 where: short stacking energy: -281.148 Base-Backbone interact. energy: -2.915 local terms energy: -281.773390 where: bonds (distance) C4'-P energy: -61.102 bonds (distance) P-C4' energy: -45.677 flat angles C4'-P-C4' energy: -53.823 flat angles P-C4'-P energy: -50.167 tors. eta vs tors. theta energy: -71.004 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -1278.389299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.389299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.389299 (E_RNA) where: Base-Base interactions energy: -735.255 where: short stacking energy: -280.689 Base-Backbone interact. energy: -0.127 local terms energy: -291.007260 where: bonds (distance) C4'-P energy: -55.417 bonds (distance) P-C4' energy: -53.735 flat angles C4'-P-C4' energy: -58.779 flat angles P-C4'-P energy: -42.315 tors. eta vs tors. theta energy: -80.761 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -1217.715867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.715867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.515867 (E_RNA) where: Base-Base interactions energy: -693.719 where: short stacking energy: -263.139 Base-Backbone interact. energy: 0.496 local terms energy: -274.293094 where: bonds (distance) C4'-P energy: -49.909 bonds (distance) P-C4' energy: -65.731 flat angles C4'-P-C4' energy: -59.173 flat angles P-C4'-P energy: -34.219 tors. eta vs tors. theta energy: -65.262 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1524.180245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.180245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.780245 (E_RNA) where: Base-Base interactions energy: -873.458 where: short stacking energy: -374.920 Base-Backbone interact. energy: -1.181 local terms energy: -392.141803 where: bonds (distance) C4'-P energy: -66.901 bonds (distance) P-C4' energy: -72.389 flat angles C4'-P-C4' energy: -85.358 flat angles P-C4'-P energy: -57.019 tors. eta vs tors. theta energy: -110.475 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1476.784118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.784118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.384118 (E_RNA) where: Base-Base interactions energy: -869.659 where: short stacking energy: -348.774 Base-Backbone interact. energy: -0.486 local terms energy: -349.238987 where: bonds (distance) C4'-P energy: -58.111 bonds (distance) P-C4' energy: -67.541 flat angles C4'-P-C4' energy: -72.631 flat angles P-C4'-P energy: -56.785 tors. eta vs tors. theta energy: -94.170 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -1468.264196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.264196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.464196 (E_RNA) where: Base-Base interactions energy: -859.886 where: short stacking energy: -338.425 Base-Backbone interact. energy: -0.881 local terms energy: -353.697211 where: bonds (distance) C4'-P energy: -59.114 bonds (distance) P-C4' energy: -54.454 flat angles C4'-P-C4' energy: -83.525 flat angles P-C4'-P energy: -47.688 tors. eta vs tors. theta energy: -108.916 Dist. restrs. and SS energy: -253.800 (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: 126 Temperature: 1.050000 Total energy: -1467.771269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.771269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.171269 (E_RNA) where: Base-Base interactions energy: -856.968 where: short stacking energy: -359.647 Base-Backbone interact. energy: -0.025 local terms energy: -355.178224 where: bonds (distance) C4'-P energy: -61.142 bonds (distance) P-C4' energy: -57.212 flat angles C4'-P-C4' energy: -75.085 flat angles P-C4'-P energy: -50.403 tors. eta vs tors. theta energy: -111.336 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -1384.177059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.177059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.777059 (E_RNA) where: Base-Base interactions energy: -782.072 where: short stacking energy: -322.711 Base-Backbone interact. energy: -0.853 local terms energy: -343.851647 where: bonds (distance) C4'-P energy: -58.058 bonds (distance) P-C4' energy: -63.868 flat angles C4'-P-C4' energy: -70.291 flat angles P-C4'-P energy: -52.557 tors. eta vs tors. theta energy: -99.078 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -1387.846015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.846015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.646015 (E_RNA) where: Base-Base interactions energy: -802.342 where: short stacking energy: -320.932 Base-Backbone interact. energy: -1.115 local terms energy: -325.189316 where: bonds (distance) C4'-P energy: -56.424 bonds (distance) P-C4' energy: -56.364 flat angles C4'-P-C4' energy: -70.828 flat angles P-C4'-P energy: -47.627 tors. eta vs tors. theta energy: -93.945 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -1295.433855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.433855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.433855 (E_RNA) where: Base-Base interactions energy: -728.983 where: short stacking energy: -300.187 Base-Backbone interact. energy: -1.049 local terms energy: -313.401020 where: bonds (distance) C4'-P energy: -60.589 bonds (distance) P-C4' energy: -56.257 flat angles C4'-P-C4' energy: -66.066 flat angles P-C4'-P energy: -47.674 tors. eta vs tors. theta energy: -82.814 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -1304.017413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.017413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.617413 (E_RNA) where: Base-Base interactions energy: -756.748 where: short stacking energy: -295.551 Base-Backbone interact. energy: -0.403 local terms energy: -289.465602 where: bonds (distance) C4'-P energy: -53.806 bonds (distance) P-C4' energy: -45.806 flat angles C4'-P-C4' energy: -66.625 flat angles P-C4'-P energy: -40.454 tors. eta vs tors. theta energy: -82.775 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -1284.917813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.917813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.917813 (E_RNA) where: Base-Base interactions energy: -750.812 where: short stacking energy: -300.342 Base-Backbone interact. energy: -1.465 local terms energy: -289.640249 where: bonds (distance) C4'-P energy: -48.581 bonds (distance) P-C4' energy: -53.533 flat angles C4'-P-C4' energy: -66.944 flat angles P-C4'-P energy: -36.585 tors. eta vs tors. theta energy: -83.997 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -1150.604167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.604167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.204167 (E_RNA) where: Base-Base interactions energy: -628.691 where: short stacking energy: -242.119 Base-Backbone interact. energy: -0.014 local terms energy: -264.499999 where: bonds (distance) C4'-P energy: -57.661 bonds (distance) P-C4' energy: -46.993 flat angles C4'-P-C4' energy: -67.438 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -65.966 Dist. restrs. and SS energy: -257.400 (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: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1529.818907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.818907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.218907 (E_RNA) where: Base-Base interactions energy: -888.507 where: short stacking energy: -363.057 Base-Backbone interact. energy: -1.930 local terms energy: -383.781806 where: bonds (distance) C4'-P energy: -63.743 bonds (distance) P-C4' energy: -68.565 flat angles C4'-P-C4' energy: -80.339 flat angles P-C4'-P energy: -55.483 tors. eta vs tors. theta energy: -115.652 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -1476.854397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.854397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.454397 (E_RNA) where: Base-Base interactions energy: -858.325 where: short stacking energy: -353.434 Base-Backbone interact. energy: 0.614 local terms energy: -361.742984 where: bonds (distance) C4'-P energy: -62.875 bonds (distance) P-C4' energy: -67.087 flat angles C4'-P-C4' energy: -81.832 flat angles P-C4'-P energy: -52.966 tors. eta vs tors. theta energy: -96.984 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -1473.361109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.361109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.961109 (E_RNA) where: Base-Base interactions energy: -867.181 where: short stacking energy: -346.135 Base-Backbone interact. energy: -1.169 local terms energy: -347.611464 where: bonds (distance) C4'-P energy: -69.835 bonds (distance) P-C4' energy: -60.315 flat angles C4'-P-C4' energy: -77.424 flat angles P-C4'-P energy: -42.875 tors. eta vs tors. theta energy: -97.162 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -1461.099038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.099038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.499038 (E_RNA) where: Base-Base interactions energy: -847.129 where: short stacking energy: -344.258 Base-Backbone interact. energy: 0.594 local terms energy: -358.964039 where: bonds (distance) C4'-P energy: -64.338 bonds (distance) P-C4' energy: -55.337 flat angles C4'-P-C4' energy: -82.548 flat angles P-C4'-P energy: -52.879 tors. eta vs tors. theta energy: -103.861 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -1397.657153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.657153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.057153 (E_RNA) where: Base-Base interactions energy: -798.748 where: short stacking energy: -333.785 Base-Backbone interact. energy: -0.631 local terms energy: -342.678376 where: bonds (distance) C4'-P energy: -69.423 bonds (distance) P-C4' energy: -55.819 flat angles C4'-P-C4' energy: -74.187 flat angles P-C4'-P energy: -53.726 tors. eta vs tors. theta energy: -89.524 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -1386.903085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.903085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.303085 (E_RNA) where: Base-Base interactions energy: -794.017 where: short stacking energy: -320.991 Base-Backbone interact. energy: 0.301 local terms energy: -337.587208 where: bonds (distance) C4'-P energy: -45.795 bonds (distance) P-C4' energy: -62.052 flat angles C4'-P-C4' energy: -73.158 flat angles P-C4'-P energy: -54.717 tors. eta vs tors. theta energy: -101.866 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -1307.291182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.291182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.491182 (E_RNA) where: Base-Base interactions energy: -762.934 where: short stacking energy: -311.789 Base-Backbone interact. energy: 2.538 local terms energy: -293.095469 where: bonds (distance) C4'-P energy: -54.235 bonds (distance) P-C4' energy: -51.017 flat angles C4'-P-C4' energy: -61.022 flat angles P-C4'-P energy: -41.509 tors. eta vs tors. theta energy: -85.311 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -1333.551236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.551236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.751236 (E_RNA) where: Base-Base interactions energy: -754.386 where: short stacking energy: -307.227 Base-Backbone interact. energy: 4.050 local terms energy: -329.414365 where: bonds (distance) C4'-P energy: -59.419 bonds (distance) P-C4' energy: -56.026 flat angles C4'-P-C4' energy: -68.564 flat angles P-C4'-P energy: -56.115 tors. eta vs tors. theta energy: -89.290 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -1289.042277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.042277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.842277 (E_RNA) where: Base-Base interactions energy: -726.979 where: short stacking energy: -291.590 Base-Backbone interact. energy: -1.374 local terms energy: -310.489263 where: bonds (distance) C4'-P energy: -55.466 bonds (distance) P-C4' energy: -55.670 flat angles C4'-P-C4' energy: -71.127 flat angles P-C4'-P energy: -44.969 tors. eta vs tors. theta energy: -83.257 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -1154.621736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.621736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.821736 (E_RNA) where: Base-Base interactions energy: -634.300 where: short stacking energy: -242.173 Base-Backbone interact. energy: 1.874 local terms energy: -295.396248 where: bonds (distance) C4'-P energy: -52.271 bonds (distance) P-C4' energy: -57.579 flat angles C4'-P-C4' energy: -63.854 flat angles P-C4'-P energy: -39.388 tors. eta vs tors. theta energy: -82.304 Dist. restrs. and SS energy: -226.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1529.375158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.375158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.775158 (E_RNA) where: Base-Base interactions energy: -880.566 where: short stacking energy: -367.888 Base-Backbone interact. energy: -1.498 local terms energy: -391.710456 where: bonds (distance) C4'-P energy: -76.967 bonds (distance) P-C4' energy: -72.863 flat angles C4'-P-C4' energy: -75.433 flat angles P-C4'-P energy: -54.092 tors. eta vs tors. theta energy: -112.355 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1483.696102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.696102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.696102 (E_RNA) where: Base-Base interactions energy: -882.509 where: short stacking energy: -367.324 Base-Backbone interact. energy: 0.414 local terms energy: -349.601228 where: bonds (distance) C4'-P energy: -59.538 bonds (distance) P-C4' energy: -57.673 flat angles C4'-P-C4' energy: -77.321 flat angles P-C4'-P energy: -55.130 tors. eta vs tors. theta energy: -99.940 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -1469.011734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.011734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.211734 (E_RNA) where: Base-Base interactions energy: -865.538 where: short stacking energy: -362.540 Base-Backbone interact. energy: 0.275 local terms energy: -349.948757 where: bonds (distance) C4'-P energy: -59.266 bonds (distance) P-C4' energy: -56.647 flat angles C4'-P-C4' energy: -72.188 flat angles P-C4'-P energy: -50.261 tors. eta vs tors. theta energy: -111.586 Dist. restrs. and SS energy: -253.800 (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: 128 Temperature: 1.050000 Total energy: -1445.904869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.904869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.904869 (E_RNA) where: Base-Base interactions energy: -827.474 where: short stacking energy: -349.270 Base-Backbone interact. energy: -1.591 local terms energy: -364.840030 where: bonds (distance) C4'-P energy: -62.067 bonds (distance) P-C4' energy: -63.299 flat angles C4'-P-C4' energy: -81.463 flat angles P-C4'-P energy: -56.457 tors. eta vs tors. theta energy: -101.554 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -1425.855373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.855373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.855373 (E_RNA) where: Base-Base interactions energy: -817.669 where: short stacking energy: -332.708 Base-Backbone interact. energy: 0.749 local terms energy: -356.935500 where: bonds (distance) C4'-P energy: -69.859 bonds (distance) P-C4' energy: -61.830 flat angles C4'-P-C4' energy: -74.837 flat angles P-C4'-P energy: -46.418 tors. eta vs tors. theta energy: -103.992 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -1388.728288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.728288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.928288 (E_RNA) where: Base-Base interactions energy: -805.561 where: short stacking energy: -328.321 Base-Backbone interact. energy: -1.670 local terms energy: -327.697457 where: bonds (distance) C4'-P energy: -53.123 bonds (distance) P-C4' energy: -61.112 flat angles C4'-P-C4' energy: -71.274 flat angles P-C4'-P energy: -41.817 tors. eta vs tors. theta energy: -100.370 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -1339.552909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.552909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.152909 (E_RNA) where: Base-Base interactions energy: -773.426 where: short stacking energy: -315.876 Base-Backbone interact. energy: 0.437 local terms energy: -309.163337 where: bonds (distance) C4'-P energy: -63.486 bonds (distance) P-C4' energy: -59.000 flat angles C4'-P-C4' energy: -66.949 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -93.547 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -1274.733334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.733334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.333334 (E_RNA) where: Base-Base interactions energy: -732.583 where: short stacking energy: -302.421 Base-Backbone interact. energy: 1.346 local terms energy: -286.096664 where: bonds (distance) C4'-P energy: -51.359 bonds (distance) P-C4' energy: -53.568 flat angles C4'-P-C4' energy: -64.206 flat angles P-C4'-P energy: -40.437 tors. eta vs tors. theta energy: -76.525 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -1304.199429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.199429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.999429 (E_RNA) where: Base-Base interactions energy: -735.243 where: short stacking energy: -298.027 Base-Backbone interact. energy: 1.470 local terms energy: -320.226400 where: bonds (distance) C4'-P energy: -56.025 bonds (distance) P-C4' energy: -61.013 flat angles C4'-P-C4' energy: -72.817 flat angles P-C4'-P energy: -42.577 tors. eta vs tors. theta energy: -87.794 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -1151.481925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.481925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.081925 (E_RNA) where: Base-Base interactions energy: -661.816 where: short stacking energy: -262.499 Base-Backbone interact. energy: 0.329 local terms energy: -250.595026 where: bonds (distance) C4'-P energy: -41.831 bonds (distance) P-C4' energy: -50.366 flat angles C4'-P-C4' energy: -62.487 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -67.796 Dist. restrs. and SS energy: -239.400 (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: 3 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1526.904637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.904637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.504637 (E_RNA) where: Base-Base interactions energy: -886.035 where: short stacking energy: -359.650 Base-Backbone interact. energy: -1.100 local terms energy: -382.369136 where: bonds (distance) C4'-P energy: -69.197 bonds (distance) P-C4' energy: -74.500 flat angles C4'-P-C4' energy: -78.147 flat angles P-C4'-P energy: -49.620 tors. eta vs tors. theta energy: -110.906 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1480.688655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.688655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.288655 (E_RNA) where: Base-Base interactions energy: -854.313 where: short stacking energy: -362.037 Base-Backbone interact. energy: -2.281 local terms energy: -366.694886 where: bonds (distance) C4'-P energy: -64.092 bonds (distance) P-C4' energy: -63.027 flat angles C4'-P-C4' energy: -74.842 flat angles P-C4'-P energy: -53.627 tors. eta vs tors. theta energy: -111.107 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -1482.058859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.058859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.258859 (E_RNA) where: Base-Base interactions energy: -880.245 where: short stacking energy: -366.990 Base-Backbone interact. energy: -0.537 local terms energy: -347.477028 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -70.308 flat angles C4'-P-C4' energy: -73.286 flat angles P-C4'-P energy: -46.514 tors. eta vs tors. theta energy: -96.160 Dist. restrs. and SS energy: -253.800 (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: 129 Temperature: 1.050000 Total energy: -1437.493783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.493783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.693783 (E_RNA) where: Base-Base interactions energy: -835.393 where: short stacking energy: -347.944 Base-Backbone interact. energy: -2.932 local terms energy: -345.369477 where: bonds (distance) C4'-P energy: -71.927 bonds (distance) P-C4' energy: -58.414 flat angles C4'-P-C4' energy: -66.535 flat angles P-C4'-P energy: -45.327 tors. eta vs tors. theta energy: -103.166 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -1398.813173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.813173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.213173 (E_RNA) where: Base-Base interactions energy: -822.362 where: short stacking energy: -328.690 Base-Backbone interact. energy: -0.728 local terms energy: -320.123564 where: bonds (distance) C4'-P energy: -44.915 bonds (distance) P-C4' energy: -63.564 flat angles C4'-P-C4' energy: -61.361 flat angles P-C4'-P energy: -48.548 tors. eta vs tors. theta energy: -101.737 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -1383.419619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.419619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.219619 (E_RNA) where: Base-Base interactions energy: -807.850 where: short stacking energy: -318.986 Base-Backbone interact. energy: 0.597 local terms energy: -325.966847 where: bonds (distance) C4'-P energy: -54.838 bonds (distance) P-C4' energy: -68.039 flat angles C4'-P-C4' energy: -65.169 flat angles P-C4'-P energy: -41.198 tors. eta vs tors. theta energy: -96.722 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -1343.178813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.178813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.578813 (E_RNA) where: Base-Base interactions energy: -771.869 where: short stacking energy: -321.993 Base-Backbone interact. energy: -0.545 local terms energy: -324.164428 where: bonds (distance) C4'-P energy: -54.192 bonds (distance) P-C4' energy: -62.074 flat angles C4'-P-C4' energy: -65.810 flat angles P-C4'-P energy: -48.994 tors. eta vs tors. theta energy: -93.095 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -1323.493096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.493096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.093096 (E_RNA) where: Base-Base interactions energy: -750.964 where: short stacking energy: -309.129 Base-Backbone interact. energy: -0.178 local terms energy: -323.951445 where: bonds (distance) C4'-P energy: -59.689 bonds (distance) P-C4' energy: -58.329 flat angles C4'-P-C4' energy: -62.539 flat angles P-C4'-P energy: -45.009 tors. eta vs tors. theta energy: -98.385 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -1260.922280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.922280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.922280 (E_RNA) where: Base-Base interactions energy: -722.436 where: short stacking energy: -287.416 Base-Backbone interact. energy: -1.225 local terms energy: -285.260569 where: bonds (distance) C4'-P energy: -44.258 bonds (distance) P-C4' energy: -52.794 flat angles C4'-P-C4' energy: -64.338 flat angles P-C4'-P energy: -50.432 tors. eta vs tors. theta energy: -73.438 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -1187.458212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.458212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.858212 (E_RNA) where: Base-Base interactions energy: -669.079 where: short stacking energy: -275.615 Base-Backbone interact. energy: 1.485 local terms energy: -273.264440 where: bonds (distance) C4'-P energy: -48.703 bonds (distance) P-C4' energy: -54.253 flat angles C4'-P-C4' energy: -76.122 flat angles P-C4'-P energy: -28.729 tors. eta vs tors. theta energy: -65.458 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1514.818818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.818818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.218818 (E_RNA) where: Base-Base interactions energy: -897.688 where: short stacking energy: -370.976 Base-Backbone interact. energy: 0.194 local terms energy: -361.725113 where: bonds (distance) C4'-P energy: -64.470 bonds (distance) P-C4' energy: -58.899 flat angles C4'-P-C4' energy: -74.950 flat angles P-C4'-P energy: -55.066 tors. eta vs tors. theta energy: -108.341 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1488.595081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.595081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.795081 (E_RNA) where: Base-Base interactions energy: -857.611 where: short stacking energy: -349.261 Base-Backbone interact. energy: -0.961 local terms energy: -376.223070 where: bonds (distance) C4'-P energy: -73.149 bonds (distance) P-C4' energy: -67.461 flat angles C4'-P-C4' energy: -81.582 flat angles P-C4'-P energy: -50.449 tors. eta vs tors. theta energy: -103.582 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -1475.994876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.994876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.594876 (E_RNA) where: Base-Base interactions energy: -860.279 where: short stacking energy: -354.404 Base-Backbone interact. energy: -1.501 local terms energy: -356.814524 where: bonds (distance) C4'-P energy: -66.802 bonds (distance) P-C4' energy: -57.451 flat angles C4'-P-C4' energy: -77.521 flat angles P-C4'-P energy: -49.444 tors. eta vs tors. theta energy: -105.597 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -1426.143602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.143602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.143602 (E_RNA) where: Base-Base interactions energy: -826.869 where: short stacking energy: -336.869 Base-Backbone interact. energy: 0.083 local terms energy: -347.357247 where: bonds (distance) C4'-P energy: -57.440 bonds (distance) P-C4' energy: -59.946 flat angles C4'-P-C4' energy: -68.801 flat angles P-C4'-P energy: -55.372 tors. eta vs tors. theta energy: -105.798 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -1376.716414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.716414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.916414 (E_RNA) where: Base-Base interactions energy: -781.871 where: short stacking energy: -314.004 Base-Backbone interact. energy: -0.283 local terms energy: -340.762144 where: bonds (distance) C4'-P energy: -60.612 bonds (distance) P-C4' energy: -68.046 flat angles C4'-P-C4' energy: -69.656 flat angles P-C4'-P energy: -42.050 tors. eta vs tors. theta energy: -100.398 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -1387.904969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.904969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.504969 (E_RNA) where: Base-Base interactions energy: -789.250 where: short stacking energy: -340.892 Base-Backbone interact. energy: -0.864 local terms energy: -349.391279 where: bonds (distance) C4'-P energy: -61.129 bonds (distance) P-C4' energy: -69.100 flat angles C4'-P-C4' energy: -71.055 flat angles P-C4'-P energy: -48.659 tors. eta vs tors. theta energy: -99.448 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -1367.256954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.256954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.256954 (E_RNA) where: Base-Base interactions energy: -802.715 where: short stacking energy: -333.411 Base-Backbone interact. energy: -1.250 local terms energy: -311.291723 where: bonds (distance) C4'-P energy: -45.033 bonds (distance) P-C4' energy: -52.792 flat angles C4'-P-C4' energy: -73.559 flat angles P-C4'-P energy: -39.534 tors. eta vs tors. theta energy: -100.373 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -1324.343410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.343410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.343410 (E_RNA) where: Base-Base interactions energy: -762.819 where: short stacking energy: -311.236 Base-Backbone interact. energy: -0.962 local terms energy: -308.562151 where: bonds (distance) C4'-P energy: -55.047 bonds (distance) P-C4' energy: -50.716 flat angles C4'-P-C4' energy: -66.581 flat angles P-C4'-P energy: -47.315 tors. eta vs tors. theta energy: -88.904 Dist. restrs. and SS energy: -252.000 (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: 130 Temperature: 1.300000 Total energy: -1218.521909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.521909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.721909 (E_RNA) where: Base-Base interactions energy: -708.378 where: short stacking energy: -273.524 Base-Backbone interact. energy: 0.866 local terms energy: -266.209027 where: bonds (distance) C4'-P energy: -47.947 bonds (distance) P-C4' energy: -54.580 flat angles C4'-P-C4' energy: -56.732 flat angles P-C4'-P energy: -34.115 tors. eta vs tors. theta energy: -72.835 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -1226.025677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.025677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.425677 (E_RNA) where: Base-Base interactions energy: -690.968 where: short stacking energy: -274.842 Base-Backbone interact. energy: -1.148 local terms energy: -278.309120 where: bonds (distance) C4'-P energy: -60.346 bonds (distance) P-C4' energy: -47.816 flat angles C4'-P-C4' energy: -59.044 flat angles P-C4'-P energy: -39.338 tors. eta vs tors. theta energy: -71.765 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1511.263639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.263639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.863639 (E_RNA) where: Base-Base interactions energy: -876.448 where: short stacking energy: -362.453 Base-Backbone interact. energy: -2.571 local terms energy: -374.844254 where: bonds (distance) C4'-P energy: -65.792 bonds (distance) P-C4' energy: -59.549 flat angles C4'-P-C4' energy: -82.778 flat angles P-C4'-P energy: -57.077 tors. eta vs tors. theta energy: -109.648 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1498.462592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.462592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.262592 (E_RNA) where: Base-Base interactions energy: -879.684 where: short stacking energy: -374.154 Base-Backbone interact. energy: -1.438 local terms energy: -367.140474 where: bonds (distance) C4'-P energy: -61.919 bonds (distance) P-C4' energy: -66.084 flat angles C4'-P-C4' energy: -75.987 flat angles P-C4'-P energy: -51.917 tors. eta vs tors. theta energy: -111.233 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -1450.981416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.981416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.181416 (E_RNA) where: Base-Base interactions energy: -833.832 where: short stacking energy: -327.075 Base-Backbone interact. energy: -1.243 local terms energy: -362.106513 where: bonds (distance) C4'-P energy: -69.693 bonds (distance) P-C4' energy: -67.185 flat angles C4'-P-C4' energy: -73.681 flat angles P-C4'-P energy: -52.922 tors. eta vs tors. theta energy: -98.626 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -1432.151071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.151071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.551071 (E_RNA) where: Base-Base interactions energy: -831.658 where: short stacking energy: -339.709 Base-Backbone interact. energy: -0.927 local terms energy: -352.965802 where: bonds (distance) C4'-P energy: -72.816 bonds (distance) P-C4' energy: -65.158 flat angles C4'-P-C4' energy: -76.023 flat angles P-C4'-P energy: -45.149 tors. eta vs tors. theta energy: -93.819 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -1380.925038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.925038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.325038 (E_RNA) where: Base-Base interactions energy: -797.959 where: short stacking energy: -327.920 Base-Backbone interact. energy: -1.137 local terms energy: -326.229212 where: bonds (distance) C4'-P energy: -52.028 bonds (distance) P-C4' energy: -65.779 flat angles C4'-P-C4' energy: -74.555 flat angles P-C4'-P energy: -43.358 tors. eta vs tors. theta energy: -90.510 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -1349.355155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.355155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.955155 (E_RNA) where: Base-Base interactions energy: -770.069 where: short stacking energy: -315.919 Base-Backbone interact. energy: -0.909 local terms energy: -320.977174 where: bonds (distance) C4'-P energy: -72.758 bonds (distance) P-C4' energy: -57.431 flat angles C4'-P-C4' energy: -64.033 flat angles P-C4'-P energy: -40.586 tors. eta vs tors. theta energy: -86.169 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -1358.672079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.672079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.872079 (E_RNA) where: Base-Base interactions energy: -814.303 where: short stacking energy: -341.695 Base-Backbone interact. energy: -0.929 local terms energy: -289.640558 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -59.381 flat angles C4'-P-C4' energy: -59.567 flat angles P-C4'-P energy: -44.198 tors. eta vs tors. theta energy: -99.777 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -1320.947591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.947591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.147591 (E_RNA) where: Base-Base interactions energy: -767.126 where: short stacking energy: -301.660 Base-Backbone interact. energy: 0.189 local terms energy: -300.210240 where: bonds (distance) C4'-P energy: -55.535 bonds (distance) P-C4' energy: -57.460 flat angles C4'-P-C4' energy: -54.058 flat angles P-C4'-P energy: -38.867 tors. eta vs tors. theta energy: -94.291 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -1216.621415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.621415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.221415 (E_RNA) where: Base-Base interactions energy: -681.481 where: short stacking energy: -271.810 Base-Backbone interact. energy: -0.704 local terms energy: -286.036426 where: bonds (distance) C4'-P energy: -42.705 bonds (distance) P-C4' energy: -65.931 flat angles C4'-P-C4' energy: -63.008 flat angles P-C4'-P energy: -43.452 tors. eta vs tors. theta energy: -70.941 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -1232.073097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.073097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.273097 (E_RNA) where: Base-Base interactions energy: -694.280 where: short stacking energy: -280.846 Base-Backbone interact. energy: -1.588 local terms energy: -282.405188 where: bonds (distance) C4'-P energy: -43.773 bonds (distance) P-C4' energy: -49.027 flat angles C4'-P-C4' energy: -67.724 flat angles P-C4'-P energy: -43.099 tors. eta vs tors. theta energy: -78.781 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1508.130553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.130553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.530553 (E_RNA) where: Base-Base interactions energy: -889.813 where: short stacking energy: -368.464 Base-Backbone interact. energy: -0.473 local terms energy: -362.244751 where: bonds (distance) C4'-P energy: -64.284 bonds (distance) P-C4' energy: -62.702 flat angles C4'-P-C4' energy: -80.103 flat angles P-C4'-P energy: -47.996 tors. eta vs tors. theta energy: -107.160 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1484.170267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.170267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.570267 (E_RNA) where: Base-Base interactions energy: -863.321 where: short stacking energy: -362.827 Base-Backbone interact. energy: -0.661 local terms energy: -364.587844 where: bonds (distance) C4'-P energy: -61.822 bonds (distance) P-C4' energy: -69.612 flat angles C4'-P-C4' energy: -71.115 flat angles P-C4'-P energy: -50.964 tors. eta vs tors. theta energy: -111.074 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -1460.169862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.169862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.169862 (E_RNA) where: Base-Base interactions energy: -851.026 where: short stacking energy: -369.982 Base-Backbone interact. energy: 0.800 local terms energy: -357.943634 where: bonds (distance) C4'-P energy: -68.249 bonds (distance) P-C4' energy: -61.667 flat angles C4'-P-C4' energy: -71.557 flat angles P-C4'-P energy: -52.148 tors. eta vs tors. theta energy: -104.323 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -1424.852759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.852759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.852759 (E_RNA) where: Base-Base interactions energy: -827.475 where: short stacking energy: -339.693 Base-Backbone interact. energy: -0.622 local terms energy: -344.756384 where: bonds (distance) C4'-P energy: -62.606 bonds (distance) P-C4' energy: -57.790 flat angles C4'-P-C4' energy: -73.868 flat angles P-C4'-P energy: -42.981 tors. eta vs tors. theta energy: -107.512 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -1396.102527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.102527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.102527 (E_RNA) where: Base-Base interactions energy: -794.106 where: short stacking energy: -337.918 Base-Backbone interact. energy: -0.955 local terms energy: -349.041571 where: bonds (distance) C4'-P energy: -62.876 bonds (distance) P-C4' energy: -53.579 flat angles C4'-P-C4' energy: -76.855 flat angles P-C4'-P energy: -46.169 tors. eta vs tors. theta energy: -109.563 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -1358.928662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.928662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.528662 (E_RNA) where: Base-Base interactions energy: -796.587 where: short stacking energy: -318.235 Base-Backbone interact. energy: 0.088 local terms energy: -314.029421 where: bonds (distance) C4'-P energy: -55.891 bonds (distance) P-C4' energy: -59.061 flat angles C4'-P-C4' energy: -64.723 flat angles P-C4'-P energy: -43.689 tors. eta vs tors. theta energy: -90.665 Dist. restrs. and SS energy: -248.400 (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: 132 Temperature: 1.200000 Total energy: -1320.373098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.373098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.773098 (E_RNA) where: Base-Base interactions energy: -759.195 where: short stacking energy: -313.998 Base-Backbone interact. energy: -1.778 local terms energy: -303.800656 where: bonds (distance) C4'-P energy: -62.470 bonds (distance) P-C4' energy: -52.329 flat angles C4'-P-C4' energy: -61.379 flat angles P-C4'-P energy: -35.418 tors. eta vs tors. theta energy: -92.205 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -1345.677681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.677681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.077681 (E_RNA) where: Base-Base interactions energy: -772.917 where: short stacking energy: -305.656 Base-Backbone interact. energy: -2.263 local terms energy: -314.897148 where: bonds (distance) C4'-P energy: -54.568 bonds (distance) P-C4' energy: -56.981 flat angles C4'-P-C4' energy: -65.974 flat angles P-C4'-P energy: -41.708 tors. eta vs tors. theta energy: -95.666 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -1251.466076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.466076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.466076 (E_RNA) where: Base-Base interactions energy: -699.181 where: short stacking energy: -272.652 Base-Backbone interact. energy: -1.863 local terms energy: -298.422718 where: bonds (distance) C4'-P energy: -53.937 bonds (distance) P-C4' energy: -52.581 flat angles C4'-P-C4' energy: -72.746 flat angles P-C4'-P energy: -50.316 tors. eta vs tors. theta energy: -68.843 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -1219.119926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.119926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.919926 (E_RNA) where: Base-Base interactions energy: -695.705 where: short stacking energy: -271.939 Base-Backbone interact. energy: 2.882 local terms energy: -285.097123 where: bonds (distance) C4'-P energy: -44.651 bonds (distance) P-C4' energy: -53.470 flat angles C4'-P-C4' energy: -67.551 flat angles P-C4'-P energy: -44.167 tors. eta vs tors. theta energy: -75.259 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1518.910433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.910433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.510433 (E_RNA) where: Base-Base interactions energy: -875.610 where: short stacking energy: -357.548 Base-Backbone interact. energy: -1.774 local terms energy: -384.126135 where: bonds (distance) C4'-P energy: -63.918 bonds (distance) P-C4' energy: -68.868 flat angles C4'-P-C4' energy: -85.787 flat angles P-C4'-P energy: -54.422 tors. eta vs tors. theta energy: -111.131 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1492.679596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.679596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.279596 (E_RNA) where: Base-Base interactions energy: -861.079 where: short stacking energy: -363.133 Base-Backbone interact. energy: -0.616 local terms energy: -373.585068 where: bonds (distance) C4'-P energy: -71.789 bonds (distance) P-C4' energy: -59.071 flat angles C4'-P-C4' energy: -80.264 flat angles P-C4'-P energy: -47.114 tors. eta vs tors. theta energy: -115.346 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -1476.430577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.430577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.030577 (E_RNA) where: Base-Base interactions energy: -857.478 where: short stacking energy: -352.608 Base-Backbone interact. energy: -0.198 local terms energy: -361.354185 where: bonds (distance) C4'-P energy: -68.837 bonds (distance) P-C4' energy: -55.419 flat angles C4'-P-C4' energy: -75.488 flat angles P-C4'-P energy: -55.109 tors. eta vs tors. theta energy: -106.501 Dist. restrs. and SS energy: -257.400 (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: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -1459.991569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.991569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.391569 (E_RNA) where: Base-Base interactions energy: -874.140 where: short stacking energy: -365.221 Base-Backbone interact. energy: -1.779 local terms energy: -328.471892 where: bonds (distance) C4'-P energy: -57.685 bonds (distance) P-C4' energy: -49.129 flat angles C4'-P-C4' energy: -69.286 flat angles P-C4'-P energy: -45.680 tors. eta vs tors. theta energy: -106.692 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -1420.794447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.794447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.194447 (E_RNA) where: Base-Base interactions energy: -811.057 where: short stacking energy: -328.430 Base-Backbone interact. energy: 1.814 local terms energy: -355.952055 where: bonds (distance) C4'-P energy: -63.139 bonds (distance) P-C4' energy: -67.436 flat angles C4'-P-C4' energy: -73.583 flat angles P-C4'-P energy: -47.723 tors. eta vs tors. theta energy: -104.070 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -1347.748035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.748035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.148035 (E_RNA) where: Base-Base interactions energy: -761.951 where: short stacking energy: -303.241 Base-Backbone interact. energy: -0.756 local terms energy: -329.440511 where: bonds (distance) C4'-P energy: -60.494 bonds (distance) P-C4' energy: -60.491 flat angles C4'-P-C4' energy: -61.484 flat angles P-C4'-P energy: -50.157 tors. eta vs tors. theta energy: -96.814 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -1329.595359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.595359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.595359 (E_RNA) where: Base-Base interactions energy: -748.128 where: short stacking energy: -296.343 Base-Backbone interact. energy: -1.813 local terms energy: -327.653946 where: bonds (distance) C4'-P energy: -64.882 bonds (distance) P-C4' energy: -50.020 flat angles C4'-P-C4' energy: -72.436 flat angles P-C4'-P energy: -48.814 tors. eta vs tors. theta energy: -91.502 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -1310.354429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.354429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.554429 (E_RNA) where: Base-Base interactions energy: -759.408 where: short stacking energy: -305.630 Base-Backbone interact. energy: 1.824 local terms energy: -298.970008 where: bonds (distance) C4'-P energy: -55.810 bonds (distance) P-C4' energy: -58.192 flat angles C4'-P-C4' energy: -56.860 flat angles P-C4'-P energy: -32.612 tors. eta vs tors. theta energy: -95.496 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -1248.674039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.674039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.074039 (E_RNA) where: Base-Base interactions energy: -710.593 where: short stacking energy: -274.439 Base-Backbone interact. energy: -2.786 local terms energy: -279.694902 where: bonds (distance) C4'-P energy: -46.408 bonds (distance) P-C4' energy: -61.190 flat angles C4'-P-C4' energy: -54.522 flat angles P-C4'-P energy: -37.498 tors. eta vs tors. theta energy: -80.077 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -1218.929548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.929548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.929548 (E_RNA) where: Base-Base interactions energy: -686.927 where: short stacking energy: -274.472 Base-Backbone interact. energy: -0.438 local terms energy: -288.564625 where: bonds (distance) C4'-P energy: -43.358 bonds (distance) P-C4' energy: -62.485 flat angles C4'-P-C4' energy: -61.427 flat angles P-C4'-P energy: -41.126 tors. eta vs tors. theta energy: -80.169 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1505.702944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.702944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.302944 (E_RNA) where: Base-Base interactions energy: -868.948 where: short stacking energy: -365.340 Base-Backbone interact. energy: -0.844 local terms energy: -378.510527 where: bonds (distance) C4'-P energy: -74.572 bonds (distance) P-C4' energy: -69.730 flat angles C4'-P-C4' energy: -77.835 flat angles P-C4'-P energy: -44.157 tors. eta vs tors. theta energy: -112.216 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1505.611195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.611195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.411195 (E_RNA) where: Base-Base interactions energy: -878.723 where: short stacking energy: -349.037 Base-Backbone interact. energy: -0.842 local terms energy: -375.846853 where: bonds (distance) C4'-P energy: -71.145 bonds (distance) P-C4' energy: -74.827 flat angles C4'-P-C4' energy: -77.677 flat angles P-C4'-P energy: -46.680 tors. eta vs tors. theta energy: -105.517 Dist. restrs. and SS energy: -250.200 (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: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -1476.324639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.324639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.124639 (E_RNA) where: Base-Base interactions energy: -853.433 where: short stacking energy: -356.229 Base-Backbone interact. energy: -0.320 local terms energy: -363.372206 where: bonds (distance) C4'-P energy: -59.983 bonds (distance) P-C4' energy: -72.747 flat angles C4'-P-C4' energy: -75.991 flat angles P-C4'-P energy: -53.043 tors. eta vs tors. theta energy: -101.608 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -1451.073371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.073371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.873371 (E_RNA) where: Base-Base interactions energy: -834.788 where: short stacking energy: -352.573 Base-Backbone interact. energy: 0.528 local terms energy: -366.613802 where: bonds (distance) C4'-P energy: -67.549 bonds (distance) P-C4' energy: -58.469 flat angles C4'-P-C4' energy: -82.596 flat angles P-C4'-P energy: -56.873 tors. eta vs tors. theta energy: -101.127 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -1399.310480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.310480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.710480 (E_RNA) where: Base-Base interactions energy: -815.355 where: short stacking energy: -334.863 Base-Backbone interact. energy: 2.231 local terms energy: -330.586698 where: bonds (distance) C4'-P energy: -59.274 bonds (distance) P-C4' energy: -58.722 flat angles C4'-P-C4' energy: -75.264 flat angles P-C4'-P energy: -36.033 tors. eta vs tors. theta energy: -101.293 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -1348.936374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.936374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.736374 (E_RNA) where: Base-Base interactions energy: -768.499 where: short stacking energy: -314.831 Base-Backbone interact. energy: 0.432 local terms energy: -321.669471 where: bonds (distance) C4'-P energy: -61.333 bonds (distance) P-C4' energy: -58.343 flat angles C4'-P-C4' energy: -64.546 flat angles P-C4'-P energy: -40.383 tors. eta vs tors. theta energy: -97.064 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -1363.304357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.304357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.304357 (E_RNA) where: Base-Base interactions energy: -802.008 where: short stacking energy: -332.447 Base-Backbone interact. energy: -0.782 local terms energy: -308.513753 where: bonds (distance) C4'-P energy: -41.456 bonds (distance) P-C4' energy: -62.739 flat angles C4'-P-C4' energy: -62.005 flat angles P-C4'-P energy: -45.483 tors. eta vs tors. theta energy: -96.830 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -1321.708197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.708197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.708197 (E_RNA) where: Base-Base interactions energy: -771.175 where: short stacking energy: -316.499 Base-Backbone interact. energy: -1.752 local terms energy: -296.781100 where: bonds (distance) C4'-P energy: -46.321 bonds (distance) P-C4' energy: -55.480 flat angles C4'-P-C4' energy: -61.858 flat angles P-C4'-P energy: -42.252 tors. eta vs tors. theta energy: -90.870 Dist. restrs. and SS energy: -252.000 (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: 134 Temperature: 1.300000 Total energy: -1242.053427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.053427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.053427 (E_RNA) where: Base-Base interactions energy: -718.622 where: short stacking energy: -284.005 Base-Backbone interact. energy: -0.097 local terms energy: -271.334207 where: bonds (distance) C4'-P energy: -45.010 bonds (distance) P-C4' energy: -48.874 flat angles C4'-P-C4' energy: -57.079 flat angles P-C4'-P energy: -30.853 tors. eta vs tors. theta energy: -89.518 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -1202.205190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.205190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.805190 (E_RNA) where: Base-Base interactions energy: -699.933 where: short stacking energy: -281.957 Base-Backbone interact. energy: 2.488 local terms energy: -256.359573 where: bonds (distance) C4'-P energy: -52.055 bonds (distance) P-C4' energy: -50.611 flat angles C4'-P-C4' energy: -54.461 flat angles P-C4'-P energy: -33.199 tors. eta vs tors. theta energy: -66.034 Dist. restrs. and SS energy: -248.400 (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: 3 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1499.205418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.205418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.805418 (E_RNA) where: Base-Base interactions energy: -866.506 where: short stacking energy: -363.156 Base-Backbone interact. energy: -0.707 local terms energy: -374.592523 where: bonds (distance) C4'-P energy: -63.067 bonds (distance) P-C4' energy: -67.177 flat angles C4'-P-C4' energy: -76.926 flat angles P-C4'-P energy: -59.803 tors. eta vs tors. theta energy: -107.620 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1486.488631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.488631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.088631 (E_RNA) where: Base-Base interactions energy: -866.251 where: short stacking energy: -368.958 Base-Backbone interact. energy: -1.315 local terms energy: -361.521991 where: bonds (distance) C4'-P energy: -57.302 bonds (distance) P-C4' energy: -55.576 flat angles C4'-P-C4' energy: -78.328 flat angles P-C4'-P energy: -56.641 tors. eta vs tors. theta energy: -113.675 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -1464.201000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.201000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.401000 (E_RNA) where: Base-Base interactions energy: -851.085 where: short stacking energy: -352.954 Base-Backbone interact. energy: -2.151 local terms energy: -357.164791 where: bonds (distance) C4'-P energy: -65.606 bonds (distance) P-C4' energy: -63.333 flat angles C4'-P-C4' energy: -73.019 flat angles P-C4'-P energy: -49.097 tors. eta vs tors. theta energy: -106.110 Dist. restrs. and SS energy: -253.800 (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: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -1466.977180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.977180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.377180 (E_RNA) where: Base-Base interactions energy: -837.622 where: short stacking energy: -368.155 Base-Backbone interact. energy: 0.123 local terms energy: -373.877687 where: bonds (distance) C4'-P energy: -70.412 bonds (distance) P-C4' energy: -66.380 flat angles C4'-P-C4' energy: -77.029 flat angles P-C4'-P energy: -52.345 tors. eta vs tors. theta energy: -107.712 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -1406.958215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.958215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.958215 (E_RNA) where: Base-Base interactions energy: -811.633 where: short stacking energy: -332.701 Base-Backbone interact. energy: -1.135 local terms energy: -342.190829 where: bonds (distance) C4'-P energy: -61.361 bonds (distance) P-C4' energy: -56.258 flat angles C4'-P-C4' energy: -71.390 flat angles P-C4'-P energy: -50.198 tors. eta vs tors. theta energy: -102.984 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -1370.167434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.167434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.967434 (E_RNA) where: Base-Base interactions energy: -768.579 where: short stacking energy: -326.987 Base-Backbone interact. energy: -0.500 local terms energy: -341.888689 where: bonds (distance) C4'-P energy: -57.785 bonds (distance) P-C4' energy: -70.643 flat angles C4'-P-C4' energy: -69.408 flat angles P-C4'-P energy: -43.529 tors. eta vs tors. theta energy: -100.523 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -1355.458167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.458167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.658167 (E_RNA) where: Base-Base interactions energy: -783.899 where: short stacking energy: -327.017 Base-Backbone interact. energy: -0.810 local terms energy: -316.948567 where: bonds (distance) C4'-P energy: -49.745 bonds (distance) P-C4' energy: -51.343 flat angles C4'-P-C4' energy: -73.849 flat angles P-C4'-P energy: -47.742 tors. eta vs tors. theta energy: -94.269 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -1336.037711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.037711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.037711 (E_RNA) where: Base-Base interactions energy: -773.960 where: short stacking energy: -310.210 Base-Backbone interact. energy: -0.440 local terms energy: -309.637765 where: bonds (distance) C4'-P energy: -56.687 bonds (distance) P-C4' energy: -63.004 flat angles C4'-P-C4' energy: -62.827 flat angles P-C4'-P energy: -33.207 tors. eta vs tors. theta energy: -93.914 Dist. restrs. and SS energy: -252.000 (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: 135 Temperature: 1.300000 Total energy: -1245.147060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.147060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.947060 (E_RNA) where: Base-Base interactions energy: -699.562 where: short stacking energy: -283.316 Base-Backbone interact. energy: -0.994 local terms energy: -294.390523 where: bonds (distance) C4'-P energy: -47.922 bonds (distance) P-C4' energy: -52.418 flat angles C4'-P-C4' energy: -65.560 flat angles P-C4'-P energy: -47.886 tors. eta vs tors. theta energy: -80.604 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -1221.048235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.048235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.448235 (E_RNA) where: Base-Base interactions energy: -690.553 where: short stacking energy: -267.723 Base-Backbone interact. energy: -1.331 local terms energy: -273.564669 where: bonds (distance) C4'-P energy: -46.882 bonds (distance) P-C4' energy: -61.739 flat angles C4'-P-C4' energy: -60.880 flat angles P-C4'-P energy: -39.267 tors. eta vs tors. theta energy: -64.796 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1515.624095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.624095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.024095 (E_RNA) where: Base-Base interactions energy: -875.558 where: short stacking energy: -354.773 Base-Backbone interact. energy: -1.700 local terms energy: -382.765741 where: bonds (distance) C4'-P energy: -68.416 bonds (distance) P-C4' energy: -69.759 flat angles C4'-P-C4' energy: -77.629 flat angles P-C4'-P energy: -56.813 tors. eta vs tors. theta energy: -110.149 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -1451.816182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.816182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.416182 (E_RNA) where: Base-Base interactions energy: -832.570 where: short stacking energy: -345.269 Base-Backbone interact. energy: -1.078 local terms energy: -360.768934 where: bonds (distance) C4'-P energy: -56.495 bonds (distance) P-C4' energy: -66.638 flat angles C4'-P-C4' energy: -82.010 flat angles P-C4'-P energy: -47.928 tors. eta vs tors. theta energy: -107.697 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -1450.930068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.930068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.330068 (E_RNA) where: Base-Base interactions energy: -839.227 where: short stacking energy: -342.708 Base-Backbone interact. energy: -0.243 local terms energy: -355.860476 where: bonds (distance) C4'-P energy: -65.482 bonds (distance) P-C4' energy: -69.979 flat angles C4'-P-C4' energy: -79.011 flat angles P-C4'-P energy: -48.830 tors. eta vs tors. theta energy: -92.558 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -1442.441599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.441599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.441599 (E_RNA) where: Base-Base interactions energy: -826.778 where: short stacking energy: -326.520 Base-Backbone interact. energy: -0.371 local terms energy: -363.292143 where: bonds (distance) C4'-P energy: -54.624 bonds (distance) P-C4' energy: -64.158 flat angles C4'-P-C4' energy: -79.795 flat angles P-C4'-P energy: -62.187 tors. eta vs tors. theta energy: -102.528 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -1422.820049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.820049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.420049 (E_RNA) where: Base-Base interactions energy: -817.574 where: short stacking energy: -332.352 Base-Backbone interact. energy: -1.695 local terms energy: -346.150820 where: bonds (distance) C4'-P energy: -60.836 bonds (distance) P-C4' energy: -64.850 flat angles C4'-P-C4' energy: -71.257 flat angles P-C4'-P energy: -50.406 tors. eta vs tors. theta energy: -98.802 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -1364.279086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.279086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.479086 (E_RNA) where: Base-Base interactions energy: -778.153 where: short stacking energy: -314.090 Base-Backbone interact. energy: 3.655 local terms energy: -335.980790 where: bonds (distance) C4'-P energy: -57.213 bonds (distance) P-C4' energy: -63.815 flat angles C4'-P-C4' energy: -74.710 flat angles P-C4'-P energy: -46.741 tors. eta vs tors. theta energy: -93.501 Dist. restrs. and SS energy: -253.800 (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: 136 Temperature: 1.200000 Total energy: -1376.222290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.222290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.422290 (E_RNA) where: Base-Base interactions energy: -790.189 where: short stacking energy: -325.758 Base-Backbone interact. energy: 1.715 local terms energy: -333.948133 where: bonds (distance) C4'-P energy: -56.001 bonds (distance) P-C4' energy: -56.874 flat angles C4'-P-C4' energy: -72.953 flat angles P-C4'-P energy: -44.187 tors. eta vs tors. theta energy: -103.933 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -1304.318905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.318905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.518905 (E_RNA) where: Base-Base interactions energy: -743.863 where: short stacking energy: -315.988 Base-Backbone interact. energy: -1.979 local terms energy: -304.676066 where: bonds (distance) C4'-P energy: -47.435 bonds (distance) P-C4' energy: -59.997 flat angles C4'-P-C4' energy: -65.013 flat angles P-C4'-P energy: -42.924 tors. eta vs tors. theta energy: -89.308 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -1241.460985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.460985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.060985 (E_RNA) where: Base-Base interactions energy: -697.541 where: short stacking energy: -285.962 Base-Backbone interact. energy: -0.055 local terms energy: -295.464832 where: bonds (distance) C4'-P energy: -39.982 bonds (distance) P-C4' energy: -65.848 flat angles C4'-P-C4' energy: -63.699 flat angles P-C4'-P energy: -44.131 tors. eta vs tors. theta energy: -81.805 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -1220.730159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.730159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.730159 (E_RNA) where: Base-Base interactions energy: -680.466 where: short stacking energy: -268.917 Base-Backbone interact. energy: -0.821 local terms energy: -287.443602 where: bonds (distance) C4'-P energy: -58.217 bonds (distance) P-C4' energy: -53.594 flat angles C4'-P-C4' energy: -63.302 flat angles P-C4'-P energy: -36.264 tors. eta vs tors. theta energy: -76.066 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1520.078071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.078071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.878071 (E_RNA) where: Base-Base interactions energy: -868.877 where: short stacking energy: -366.118 Base-Backbone interact. energy: -1.066 local terms energy: -390.934445 where: bonds (distance) C4'-P energy: -72.200 bonds (distance) P-C4' energy: -75.219 flat angles C4'-P-C4' energy: -76.084 flat angles P-C4'-P energy: -51.205 tors. eta vs tors. theta energy: -116.227 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -1482.362934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.362934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.162934 (E_RNA) where: Base-Base interactions energy: -853.036 where: short stacking energy: -364.816 Base-Backbone interact. energy: -0.009 local terms energy: -370.117979 where: bonds (distance) C4'-P energy: -67.921 bonds (distance) P-C4' energy: -68.840 flat angles C4'-P-C4' energy: -71.620 flat angles P-C4'-P energy: -49.901 tors. eta vs tors. theta energy: -111.836 Dist. restrs. and SS energy: -259.200 (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: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -1436.325272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.325272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.725272 (E_RNA) where: Base-Base interactions energy: -828.729 where: short stacking energy: -345.423 Base-Backbone interact. energy: -0.626 local terms energy: -351.371163 where: bonds (distance) C4'-P energy: -63.096 bonds (distance) P-C4' energy: -66.842 flat angles C4'-P-C4' energy: -73.246 flat angles P-C4'-P energy: -46.860 tors. eta vs tors. theta energy: -101.327 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -1459.199423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.199423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.199423 (E_RNA) where: Base-Base interactions energy: -848.768 where: short stacking energy: -351.414 Base-Backbone interact. energy: 0.173 local terms energy: -358.604154 where: bonds (distance) C4'-P energy: -67.588 bonds (distance) P-C4' energy: -57.417 flat angles C4'-P-C4' energy: -77.740 flat angles P-C4'-P energy: -49.951 tors. eta vs tors. theta energy: -105.908 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -1393.822768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.822768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.822768 (E_RNA) where: Base-Base interactions energy: -811.684 where: short stacking energy: -332.769 Base-Backbone interact. energy: -2.338 local terms energy: -327.801274 where: bonds (distance) C4'-P energy: -56.704 bonds (distance) P-C4' energy: -62.696 flat angles C4'-P-C4' energy: -70.729 flat angles P-C4'-P energy: -40.846 tors. eta vs tors. theta energy: -96.827 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -1404.439060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.439060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.639060 (E_RNA) where: Base-Base interactions energy: -797.766 where: short stacking energy: -322.884 Base-Backbone interact. energy: -1.209 local terms energy: -351.664530 where: bonds (distance) C4'-P energy: -65.937 bonds (distance) P-C4' energy: -62.989 flat angles C4'-P-C4' energy: -79.277 flat angles P-C4'-P energy: -50.845 tors. eta vs tors. theta energy: -92.617 Dist. restrs. and SS energy: -253.800 (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: 137 Temperature: 1.200000 Total energy: -1343.861803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.861803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.261803 (E_RNA) where: Base-Base interactions energy: -775.684 where: short stacking energy: -322.254 Base-Backbone interact. energy: -0.384 local terms energy: -312.193860 where: bonds (distance) C4'-P energy: -54.208 bonds (distance) P-C4' energy: -58.996 flat angles C4'-P-C4' energy: -62.673 flat angles P-C4'-P energy: -39.332 tors. eta vs tors. theta energy: -96.985 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -1338.731706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.731706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.131706 (E_RNA) where: Base-Base interactions energy: -777.265 where: short stacking energy: -303.403 Base-Backbone interact. energy: 0.926 local terms energy: -306.791957 where: bonds (distance) C4'-P energy: -54.796 bonds (distance) P-C4' energy: -58.129 flat angles C4'-P-C4' energy: -67.069 flat angles P-C4'-P energy: -43.362 tors. eta vs tors. theta energy: -83.437 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -1240.557888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.557888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.757888 (E_RNA) where: Base-Base interactions energy: -689.018 where: short stacking energy: -280.418 Base-Backbone interact. energy: -0.954 local terms energy: -296.785519 where: bonds (distance) C4'-P energy: -57.897 bonds (distance) P-C4' energy: -60.011 flat angles C4'-P-C4' energy: -59.424 flat angles P-C4'-P energy: -38.452 tors. eta vs tors. theta energy: -81.001 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -1223.999852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.999852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.799852 (E_RNA) where: Base-Base interactions energy: -686.533 where: short stacking energy: -279.664 Base-Backbone interact. energy: -0.808 local terms energy: -286.458123 where: bonds (distance) C4'-P energy: -60.181 bonds (distance) P-C4' energy: -64.544 flat angles C4'-P-C4' energy: -51.476 flat angles P-C4'-P energy: -30.562 tors. eta vs tors. theta energy: -79.695 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1521.613474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.613474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.213474 (E_RNA) where: Base-Base interactions energy: -883.336 where: short stacking energy: -361.817 Base-Backbone interact. energy: -2.065 local terms energy: -378.812731 where: bonds (distance) C4'-P energy: -70.110 bonds (distance) P-C4' energy: -61.965 flat angles C4'-P-C4' energy: -84.866 flat angles P-C4'-P energy: -52.962 tors. eta vs tors. theta energy: -108.909 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1488.633233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.633233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.233233 (E_RNA) where: Base-Base interactions energy: -868.385 where: short stacking energy: -352.353 Base-Backbone interact. energy: -1.348 local terms energy: -361.500438 where: bonds (distance) C4'-P energy: -68.626 bonds (distance) P-C4' energy: -62.584 flat angles C4'-P-C4' energy: -81.621 flat angles P-C4'-P energy: -42.548 tors. eta vs tors. theta energy: -106.122 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -1458.761684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.761684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.361684 (E_RNA) where: Base-Base interactions energy: -852.683 where: short stacking energy: -347.850 Base-Backbone interact. energy: -0.947 local terms energy: -347.731238 where: bonds (distance) C4'-P energy: -67.435 bonds (distance) P-C4' energy: -60.839 flat angles C4'-P-C4' energy: -73.777 flat angles P-C4'-P energy: -45.501 tors. eta vs tors. theta energy: -100.180 Dist. restrs. and SS energy: -257.400 (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: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -1428.757201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.757201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.157201 (E_RNA) where: Base-Base interactions energy: -824.101 where: short stacking energy: -347.011 Base-Backbone interact. energy: -0.933 local terms energy: -348.123399 where: bonds (distance) C4'-P energy: -68.176 bonds (distance) P-C4' energy: -61.855 flat angles C4'-P-C4' energy: -72.641 flat angles P-C4'-P energy: -45.239 tors. eta vs tors. theta energy: -100.212 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -1403.696313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.696313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.496313 (E_RNA) where: Base-Base interactions energy: -810.816 where: short stacking energy: -339.180 Base-Backbone interact. energy: -0.391 local terms energy: -333.289029 where: bonds (distance) C4'-P energy: -48.904 bonds (distance) P-C4' energy: -67.370 flat angles C4'-P-C4' energy: -71.557 flat angles P-C4'-P energy: -46.218 tors. eta vs tors. theta energy: -99.240 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -1404.717049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.717049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.317049 (E_RNA) where: Base-Base interactions energy: -815.710 where: short stacking energy: -329.034 Base-Backbone interact. energy: 0.075 local terms energy: -331.682351 where: bonds (distance) C4'-P energy: -55.874 bonds (distance) P-C4' energy: -63.999 flat angles C4'-P-C4' energy: -69.776 flat angles P-C4'-P energy: -43.328 tors. eta vs tors. theta energy: -98.706 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -1340.663027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.663027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.863027 (E_RNA) where: Base-Base interactions energy: -762.460 where: short stacking energy: -304.057 Base-Backbone interact. energy: -2.186 local terms energy: -322.217613 where: bonds (distance) C4'-P energy: -53.156 bonds (distance) P-C4' energy: -64.576 flat angles C4'-P-C4' energy: -65.884 flat angles P-C4'-P energy: -48.884 tors. eta vs tors. theta energy: -89.717 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -1321.218033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.218033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.018033 (E_RNA) where: Base-Base interactions energy: -774.705 where: short stacking energy: -308.733 Base-Backbone interact. energy: -1.793 local terms energy: -294.519516 where: bonds (distance) C4'-P energy: -41.797 bonds (distance) P-C4' energy: -52.219 flat angles C4'-P-C4' energy: -75.088 flat angles P-C4'-P energy: -42.009 tors. eta vs tors. theta energy: -83.406 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -1241.362724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.362724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.762724 (E_RNA) where: Base-Base interactions energy: -711.518 where: short stacking energy: -274.254 Base-Backbone interact. energy: -1.689 local terms energy: -281.555067 where: bonds (distance) C4'-P energy: -46.985 bonds (distance) P-C4' energy: -51.810 flat angles C4'-P-C4' energy: -72.274 flat angles P-C4'-P energy: -28.644 tors. eta vs tors. theta energy: -81.841 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -1175.113506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.113506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.713506 (E_RNA) where: Base-Base interactions energy: -661.585 where: short stacking energy: -257.809 Base-Backbone interact. energy: -0.018 local terms energy: -265.110749 where: bonds (distance) C4'-P energy: -49.873 bonds (distance) P-C4' energy: -53.905 flat angles C4'-P-C4' energy: -51.093 flat angles P-C4'-P energy: -45.247 tors. eta vs tors. theta energy: -64.992 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1519.429104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.429104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.429104 (E_RNA) where: Base-Base interactions energy: -878.302 where: short stacking energy: -360.805 Base-Backbone interact. energy: -1.464 local terms energy: -387.663763 where: bonds (distance) C4'-P energy: -68.830 bonds (distance) P-C4' energy: -74.100 flat angles C4'-P-C4' energy: -76.452 flat angles P-C4'-P energy: -55.984 tors. eta vs tors. theta energy: -112.297 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1510.179524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.179524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.179524 (E_RNA) where: Base-Base interactions energy: -876.569 where: short stacking energy: -361.088 Base-Backbone interact. energy: 0.026 local terms energy: -381.637288 where: bonds (distance) C4'-P energy: -65.510 bonds (distance) P-C4' energy: -67.896 flat angles C4'-P-C4' energy: -80.880 flat angles P-C4'-P energy: -56.609 tors. eta vs tors. theta energy: -110.742 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -1461.641699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.641699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.241699 (E_RNA) where: Base-Base interactions energy: -847.007 where: short stacking energy: -354.414 Base-Backbone interact. energy: 0.284 local terms energy: -357.518710 where: bonds (distance) C4'-P energy: -63.982 bonds (distance) P-C4' energy: -63.309 flat angles C4'-P-C4' energy: -69.140 flat angles P-C4'-P energy: -54.872 tors. eta vs tors. theta energy: -106.215 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -1465.714976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.714976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.314976 (E_RNA) where: Base-Base interactions energy: -847.888 where: short stacking energy: -350.872 Base-Backbone interact. energy: -0.846 local terms energy: -359.581181 where: bonds (distance) C4'-P energy: -58.345 bonds (distance) P-C4' energy: -69.107 flat angles C4'-P-C4' energy: -71.106 flat angles P-C4'-P energy: -51.236 tors. eta vs tors. theta energy: -109.788 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -1418.073050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.073050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.473050 (E_RNA) where: Base-Base interactions energy: -824.242 where: short stacking energy: -329.497 Base-Backbone interact. energy: -0.607 local terms energy: -337.623573 where: bonds (distance) C4'-P energy: -57.940 bonds (distance) P-C4' energy: -62.771 flat angles C4'-P-C4' energy: -69.239 flat angles P-C4'-P energy: -43.835 tors. eta vs tors. theta energy: -103.838 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -1405.936347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.936347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.936347 (E_RNA) where: Base-Base interactions energy: -806.854 where: short stacking energy: -329.582 Base-Backbone interact. energy: -2.041 local terms energy: -345.041756 where: bonds (distance) C4'-P energy: -59.592 bonds (distance) P-C4' energy: -57.613 flat angles C4'-P-C4' energy: -70.681 flat angles P-C4'-P energy: -47.466 tors. eta vs tors. theta energy: -109.690 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -1359.616962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.616962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.016962 (E_RNA) where: Base-Base interactions energy: -789.273 where: short stacking energy: -318.458 Base-Backbone interact. energy: -1.460 local terms energy: -313.283746 where: bonds (distance) C4'-P energy: -52.643 bonds (distance) P-C4' energy: -56.712 flat angles C4'-P-C4' energy: -63.008 flat angles P-C4'-P energy: -52.410 tors. eta vs tors. theta energy: -88.511 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -1363.921616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.921616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.121616 (E_RNA) where: Base-Base interactions energy: -790.972 where: short stacking energy: -317.830 Base-Backbone interact. energy: -0.291 local terms energy: -318.858503 where: bonds (distance) C4'-P energy: -42.699 bonds (distance) P-C4' energy: -71.929 flat angles C4'-P-C4' energy: -66.757 flat angles P-C4'-P energy: -44.019 tors. eta vs tors. theta energy: -93.455 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -1244.843070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.843070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.043070 (E_RNA) where: Base-Base interactions energy: -699.231 where: short stacking energy: -261.545 Base-Backbone interact. energy: -2.049 local terms energy: -289.762613 where: bonds (distance) C4'-P energy: -50.511 bonds (distance) P-C4' energy: -59.222 flat angles C4'-P-C4' energy: -61.888 flat angles P-C4'-P energy: -43.815 tors. eta vs tors. theta energy: -74.327 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -1201.552955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.552955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.952955 (E_RNA) where: Base-Base interactions energy: -673.112 where: short stacking energy: -271.190 Base-Backbone interact. energy: 3.151 local terms energy: -284.991372 where: bonds (distance) C4'-P energy: -57.830 bonds (distance) P-C4' energy: -50.387 flat angles C4'-P-C4' energy: -65.555 flat angles P-C4'-P energy: -45.791 tors. eta vs tors. theta energy: -65.428 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1529.051394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.051394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.651394 (E_RNA) where: Base-Base interactions energy: -890.679 where: short stacking energy: -360.534 Base-Backbone interact. energy: 0.183 local terms energy: -381.155150 where: bonds (distance) C4'-P energy: -66.778 bonds (distance) P-C4' energy: -74.253 flat angles C4'-P-C4' energy: -76.375 flat angles P-C4'-P energy: -50.841 tors. eta vs tors. theta energy: -112.908 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1483.815791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.815791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.015791 (E_RNA) where: Base-Base interactions energy: -860.178 where: short stacking energy: -377.109 Base-Backbone interact. energy: -0.757 local terms energy: -369.080882 where: bonds (distance) C4'-P energy: -78.722 bonds (distance) P-C4' energy: -67.150 flat angles C4'-P-C4' energy: -72.401 flat angles P-C4'-P energy: -44.468 tors. eta vs tors. theta energy: -106.340 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -1452.047935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.047935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.647935 (E_RNA) where: Base-Base interactions energy: -846.656 where: short stacking energy: -352.645 Base-Backbone interact. energy: -0.807 local terms energy: -347.185055 where: bonds (distance) C4'-P energy: -59.012 bonds (distance) P-C4' energy: -73.972 flat angles C4'-P-C4' energy: -66.061 flat angles P-C4'-P energy: -45.103 tors. eta vs tors. theta energy: -103.038 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -1447.387150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.387150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.787150 (E_RNA) where: Base-Base interactions energy: -834.263 where: short stacking energy: -348.496 Base-Backbone interact. energy: -1.045 local terms energy: -356.479359 where: bonds (distance) C4'-P energy: -64.558 bonds (distance) P-C4' energy: -61.722 flat angles C4'-P-C4' energy: -72.659 flat angles P-C4'-P energy: -51.277 tors. eta vs tors. theta energy: -106.263 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -1412.335424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.335424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.335424 (E_RNA) where: Base-Base interactions energy: -811.107 where: short stacking energy: -337.801 Base-Backbone interact. energy: -1.353 local terms energy: -347.875808 where: bonds (distance) C4'-P energy: -57.119 bonds (distance) P-C4' energy: -64.729 flat angles C4'-P-C4' energy: -73.701 flat angles P-C4'-P energy: -46.415 tors. eta vs tors. theta energy: -105.912 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -1391.280695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.280695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.880695 (E_RNA) where: Base-Base interactions energy: -798.571 where: short stacking energy: -324.049 Base-Backbone interact. energy: -1.312 local terms energy: -342.998088 where: bonds (distance) C4'-P energy: -65.020 bonds (distance) P-C4' energy: -61.886 flat angles C4'-P-C4' energy: -71.755 flat angles P-C4'-P energy: -40.071 tors. eta vs tors. theta energy: -104.267 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -1349.336205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.336205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.736205 (E_RNA) where: Base-Base interactions energy: -790.672 where: short stacking energy: -318.562 Base-Backbone interact. energy: -0.564 local terms energy: -311.500374 where: bonds (distance) C4'-P energy: -60.429 bonds (distance) P-C4' energy: -56.194 flat angles C4'-P-C4' energy: -64.887 flat angles P-C4'-P energy: -42.948 tors. eta vs tors. theta energy: -87.043 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -1321.539038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.539038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.539038 (E_RNA) where: Base-Base interactions energy: -752.607 where: short stacking energy: -301.527 Base-Backbone interact. energy: 1.564 local terms energy: -318.495408 where: bonds (distance) C4'-P energy: -55.637 bonds (distance) P-C4' energy: -61.088 flat angles C4'-P-C4' energy: -74.026 flat angles P-C4'-P energy: -40.062 tors. eta vs tors. theta energy: -87.683 Dist. restrs. and SS energy: -252.000 (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: 140 Temperature: 1.300000 Total energy: -1243.650537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.650537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.450537 (E_RNA) where: Base-Base interactions energy: -714.945 where: short stacking energy: -282.869 Base-Backbone interact. energy: -0.286 local terms energy: -278.218806 where: bonds (distance) C4'-P energy: -51.282 bonds (distance) P-C4' energy: -42.045 flat angles C4'-P-C4' energy: -67.335 flat angles P-C4'-P energy: -34.394 tors. eta vs tors. theta energy: -83.164 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -1207.936823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.936823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.536823 (E_RNA) where: Base-Base interactions energy: -680.690 where: short stacking energy: -257.903 Base-Backbone interact. energy: 0.569 local terms energy: -279.416724 where: bonds (distance) C4'-P energy: -46.678 bonds (distance) P-C4' energy: -62.168 flat angles C4'-P-C4' energy: -64.215 flat angles P-C4'-P energy: -29.935 tors. eta vs tors. theta energy: -76.420 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1521.848975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.848975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.448975 (E_RNA) where: Base-Base interactions energy: -890.267 where: short stacking energy: -368.702 Base-Backbone interact. energy: -0.441 local terms energy: -373.740955 where: bonds (distance) C4'-P energy: -61.930 bonds (distance) P-C4' energy: -66.443 flat angles C4'-P-C4' energy: -77.995 flat angles P-C4'-P energy: -54.435 tors. eta vs tors. theta energy: -112.938 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1474.916751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.916751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.716751 (E_RNA) where: Base-Base interactions energy: -852.564 where: short stacking energy: -353.784 Base-Backbone interact. energy: 1.891 local terms energy: -365.044344 where: bonds (distance) C4'-P energy: -72.810 bonds (distance) P-C4' energy: -67.914 flat angles C4'-P-C4' energy: -76.898 flat angles P-C4'-P energy: -42.209 tors. eta vs tors. theta energy: -105.212 Dist. restrs. and SS energy: -259.200 (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: 7 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -1450.369838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.369838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.969838 (E_RNA) where: Base-Base interactions energy: -835.717 where: short stacking energy: -344.239 Base-Backbone interact. energy: -1.505 local terms energy: -355.748360 where: bonds (distance) C4'-P energy: -69.403 bonds (distance) P-C4' energy: -63.762 flat angles C4'-P-C4' energy: -72.292 flat angles P-C4'-P energy: -50.366 tors. eta vs tors. theta energy: -99.926 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -1426.435482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.435482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.635482 (E_RNA) where: Base-Base interactions energy: -833.371 where: short stacking energy: -327.273 Base-Backbone interact. energy: -1.069 local terms energy: -338.195404 where: bonds (distance) C4'-P energy: -60.862 bonds (distance) P-C4' energy: -57.872 flat angles C4'-P-C4' energy: -71.109 flat angles P-C4'-P energy: -39.789 tors. eta vs tors. theta energy: -108.563 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -1416.619935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.619935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.419935 (E_RNA) where: Base-Base interactions energy: -809.943 where: short stacking energy: -335.135 Base-Backbone interact. energy: -0.315 local terms energy: -356.161446 where: bonds (distance) C4'-P energy: -67.419 bonds (distance) P-C4' energy: -63.339 flat angles C4'-P-C4' energy: -71.888 flat angles P-C4'-P energy: -46.444 tors. eta vs tors. theta energy: -107.071 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -1357.495637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.495637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.895637 (E_RNA) where: Base-Base interactions energy: -762.380 where: short stacking energy: -305.508 Base-Backbone interact. energy: 0.483 local terms energy: -339.998649 where: bonds (distance) C4'-P energy: -72.160 bonds (distance) P-C4' energy: -53.403 flat angles C4'-P-C4' energy: -74.587 flat angles P-C4'-P energy: -47.608 tors. eta vs tors. theta energy: -92.240 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -1366.135039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.135039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.935039 (E_RNA) where: Base-Base interactions energy: -802.208 where: short stacking energy: -313.622 Base-Backbone interact. energy: -0.451 local terms energy: -322.276130 where: bonds (distance) C4'-P energy: -51.740 bonds (distance) P-C4' energy: -59.512 flat angles C4'-P-C4' energy: -68.330 flat angles P-C4'-P energy: -46.502 tors. eta vs tors. theta energy: -96.192 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -1315.800610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.800610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.000610 (E_RNA) where: Base-Base interactions energy: -721.011 where: short stacking energy: -287.593 Base-Backbone interact. energy: 0.307 local terms energy: -341.297040 where: bonds (distance) C4'-P energy: -60.649 bonds (distance) P-C4' energy: -60.086 flat angles C4'-P-C4' energy: -81.393 flat angles P-C4'-P energy: -56.880 tors. eta vs tors. theta energy: -82.289 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -1264.115419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.115419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.715419 (E_RNA) where: Base-Base interactions energy: -718.788 where: short stacking energy: -269.714 Base-Backbone interact. energy: 3.031 local terms energy: -290.958289 where: bonds (distance) C4'-P energy: -57.351 bonds (distance) P-C4' energy: -52.122 flat angles C4'-P-C4' energy: -64.005 flat angles P-C4'-P energy: -43.538 tors. eta vs tors. theta energy: -73.944 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -1205.370060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.370060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.770060 (E_RNA) where: Base-Base interactions energy: -694.105 where: short stacking energy: -269.916 Base-Backbone interact. energy: -0.759 local terms energy: -263.906252 where: bonds (distance) C4'-P energy: -48.134 bonds (distance) P-C4' energy: -44.875 flat angles C4'-P-C4' energy: -50.663 flat angles P-C4'-P energy: -37.223 tors. eta vs tors. theta energy: -83.011 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1528.437703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.437703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.037703 (E_RNA) where: Base-Base interactions energy: -890.618 where: short stacking energy: -374.245 Base-Backbone interact. energy: -3.501 local terms energy: -376.919672 where: bonds (distance) C4'-P energy: -62.269 bonds (distance) P-C4' energy: -59.896 flat angles C4'-P-C4' energy: -80.508 flat angles P-C4'-P energy: -61.233 tors. eta vs tors. theta energy: -113.013 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1482.150966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.150966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.750966 (E_RNA) where: Base-Base interactions energy: -856.784 where: short stacking energy: -342.633 Base-Backbone interact. energy: -1.323 local terms energy: -366.643412 where: bonds (distance) C4'-P energy: -63.450 bonds (distance) P-C4' energy: -71.674 flat angles C4'-P-C4' energy: -79.762 flat angles P-C4'-P energy: -49.881 tors. eta vs tors. theta energy: -101.877 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -1464.496687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.496687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.096687 (E_RNA) where: Base-Base interactions energy: -854.267 where: short stacking energy: -366.602 Base-Backbone interact. energy: -0.282 local terms energy: -352.547260 where: bonds (distance) C4'-P energy: -62.396 bonds (distance) P-C4' energy: -56.587 flat angles C4'-P-C4' energy: -74.365 flat angles P-C4'-P energy: -47.492 tors. eta vs tors. theta energy: -111.709 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -1431.336922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.336922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.936922 (E_RNA) where: Base-Base interactions energy: -831.747 where: short stacking energy: -343.111 Base-Backbone interact. energy: -0.144 local terms energy: -342.045993 where: bonds (distance) C4'-P energy: -63.427 bonds (distance) P-C4' energy: -63.914 flat angles C4'-P-C4' energy: -71.001 flat angles P-C4'-P energy: -49.962 tors. eta vs tors. theta energy: -93.742 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -1415.393235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.393235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.593235 (E_RNA) where: Base-Base interactions energy: -814.646 where: short stacking energy: -332.040 Base-Backbone interact. energy: -0.144 local terms energy: -346.802400 where: bonds (distance) C4'-P energy: -63.860 bonds (distance) P-C4' energy: -63.007 flat angles C4'-P-C4' energy: -71.719 flat angles P-C4'-P energy: -46.224 tors. eta vs tors. theta energy: -101.992 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -1371.798517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.798517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.798517 (E_RNA) where: Base-Base interactions energy: -778.934 where: short stacking energy: -305.708 Base-Backbone interact. energy: -0.561 local terms energy: -340.303838 where: bonds (distance) C4'-P energy: -57.921 bonds (distance) P-C4' energy: -66.335 flat angles C4'-P-C4' energy: -70.506 flat angles P-C4'-P energy: -45.631 tors. eta vs tors. theta energy: -99.910 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -1322.883610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.883610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.483610 (E_RNA) where: Base-Base interactions energy: -764.930 where: short stacking energy: -307.025 Base-Backbone interact. energy: -1.686 local terms energy: -307.867595 where: bonds (distance) C4'-P energy: -50.153 bonds (distance) P-C4' energy: -56.924 flat angles C4'-P-C4' energy: -75.608 flat angles P-C4'-P energy: -38.366 tors. eta vs tors. theta energy: -86.815 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -1343.488469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.488469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.488469 (E_RNA) where: Base-Base interactions energy: -781.428 where: short stacking energy: -326.978 Base-Backbone interact. energy: -1.085 local terms energy: -308.975163 where: bonds (distance) C4'-P energy: -48.558 bonds (distance) P-C4' energy: -56.924 flat angles C4'-P-C4' energy: -72.067 flat angles P-C4'-P energy: -41.528 tors. eta vs tors. theta energy: -89.898 Dist. restrs. and SS energy: -252.000 (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: 142 Temperature: 1.300000 Total energy: -1272.493822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.493822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.893822 (E_RNA) where: Base-Base interactions energy: -704.202 where: short stacking energy: -284.332 Base-Backbone interact. energy: 0.771 local terms energy: -313.463048 where: bonds (distance) C4'-P energy: -50.673 bonds (distance) P-C4' energy: -66.157 flat angles C4'-P-C4' energy: -59.610 flat angles P-C4'-P energy: -48.398 tors. eta vs tors. theta energy: -88.625 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -1251.605770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.605770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.605770 (E_RNA) where: Base-Base interactions energy: -723.421 where: short stacking energy: -272.569 Base-Backbone interact. energy: 2.385 local terms energy: -278.569801 where: bonds (distance) C4'-P energy: -46.222 bonds (distance) P-C4' energy: -52.508 flat angles C4'-P-C4' energy: -58.529 flat angles P-C4'-P energy: -42.933 tors. eta vs tors. theta energy: -78.378 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1518.372121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.372121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.372121 (E_RNA) where: Base-Base interactions energy: -879.819 where: short stacking energy: -359.587 Base-Backbone interact. energy: -1.403 local terms energy: -385.149858 where: bonds (distance) C4'-P energy: -69.545 bonds (distance) P-C4' energy: -70.600 flat angles C4'-P-C4' energy: -79.333 flat angles P-C4'-P energy: -58.412 tors. eta vs tors. theta energy: -107.260 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1488.924231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.924231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.724231 (E_RNA) where: Base-Base interactions energy: -833.920 where: short stacking energy: -342.038 Base-Backbone interact. energy: -0.267 local terms energy: -395.537260 where: bonds (distance) C4'-P energy: -75.702 bonds (distance) P-C4' energy: -71.120 flat angles C4'-P-C4' energy: -79.215 flat angles P-C4'-P energy: -58.716 tors. eta vs tors. theta energy: -110.783 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -1464.528628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.528628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.128628 (E_RNA) where: Base-Base interactions energy: -847.809 where: short stacking energy: -343.843 Base-Backbone interact. energy: -0.872 local terms energy: -358.447211 where: bonds (distance) C4'-P energy: -70.033 bonds (distance) P-C4' energy: -60.280 flat angles C4'-P-C4' energy: -71.645 flat angles P-C4'-P energy: -50.962 tors. eta vs tors. theta energy: -105.527 Dist. restrs. and SS energy: -257.400 (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: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -1453.830978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.830978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.630978 (E_RNA) where: Base-Base interactions energy: -868.903 where: short stacking energy: -335.636 Base-Backbone interact. energy: -1.599 local terms energy: -333.129270 where: bonds (distance) C4'-P energy: -58.045 bonds (distance) P-C4' energy: -58.172 flat angles C4'-P-C4' energy: -71.343 flat angles P-C4'-P energy: -48.875 tors. eta vs tors. theta energy: -96.694 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -1429.754507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.754507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.354507 (E_RNA) where: Base-Base interactions energy: -824.194 where: short stacking energy: -341.508 Base-Backbone interact. energy: -1.102 local terms energy: -347.058886 where: bonds (distance) C4'-P energy: -54.097 bonds (distance) P-C4' energy: -59.593 flat angles C4'-P-C4' energy: -72.570 flat angles P-C4'-P energy: -56.666 tors. eta vs tors. theta energy: -104.134 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -1373.295726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.295726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.295726 (E_RNA) where: Base-Base interactions energy: -794.055 where: short stacking energy: -325.036 Base-Backbone interact. energy: -1.305 local terms energy: -325.935803 where: bonds (distance) C4'-P energy: -58.361 bonds (distance) P-C4' energy: -57.524 flat angles C4'-P-C4' energy: -70.288 flat angles P-C4'-P energy: -48.943 tors. eta vs tors. theta energy: -90.819 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -1346.236404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.236404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.036404 (E_RNA) where: Base-Base interactions energy: -770.331 where: short stacking energy: -320.481 Base-Backbone interact. energy: 3.131 local terms energy: -328.836476 where: bonds (distance) C4'-P energy: -58.367 bonds (distance) P-C4' energy: -67.267 flat angles C4'-P-C4' energy: -75.660 flat angles P-C4'-P energy: -37.055 tors. eta vs tors. theta energy: -90.487 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -1306.160652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.160652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.760652 (E_RNA) where: Base-Base interactions energy: -734.412 where: short stacking energy: -291.493 Base-Backbone interact. energy: -0.310 local terms energy: -314.038943 where: bonds (distance) C4'-P energy: -55.406 bonds (distance) P-C4' energy: -60.366 flat angles C4'-P-C4' energy: -65.468 flat angles P-C4'-P energy: -45.443 tors. eta vs tors. theta energy: -87.356 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -1291.265259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.265259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.465259 (E_RNA) where: Base-Base interactions energy: -735.168 where: short stacking energy: -289.121 Base-Backbone interact. energy: -1.010 local terms energy: -301.286887 where: bonds (distance) C4'-P energy: -56.062 bonds (distance) P-C4' energy: -58.720 flat angles C4'-P-C4' energy: -61.969 flat angles P-C4'-P energy: -40.925 tors. eta vs tors. theta energy: -83.611 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -1197.655579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.655579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.455579 (E_RNA) where: Base-Base interactions energy: -662.278 where: short stacking energy: -253.035 Base-Backbone interact. energy: -2.019 local terms energy: -283.157875 where: bonds (distance) C4'-P energy: -63.234 bonds (distance) P-C4' energy: -52.562 flat angles C4'-P-C4' energy: -51.584 flat angles P-C4'-P energy: -44.733 tors. eta vs tors. theta energy: -71.045 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1508.406649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.406649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.606649 (E_RNA) where: Base-Base interactions energy: -870.297 where: short stacking energy: -365.828 Base-Backbone interact. energy: 0.099 local terms energy: -384.408018 where: bonds (distance) C4'-P energy: -73.041 bonds (distance) P-C4' energy: -63.585 flat angles C4'-P-C4' energy: -79.302 flat angles P-C4'-P energy: -55.257 tors. eta vs tors. theta energy: -113.222 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1461.062990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.062990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.662990 (E_RNA) where: Base-Base interactions energy: -852.388 where: short stacking energy: -342.903 Base-Backbone interact. energy: -0.493 local terms energy: -350.782143 where: bonds (distance) C4'-P energy: -57.156 bonds (distance) P-C4' energy: -57.733 flat angles C4'-P-C4' energy: -80.624 flat angles P-C4'-P energy: -53.029 tors. eta vs tors. theta energy: -102.240 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1477.173537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.173537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.573537 (E_RNA) where: Base-Base interactions energy: -867.856 where: short stacking energy: -349.678 Base-Backbone interact. energy: -0.448 local terms energy: -353.268894 where: bonds (distance) C4'-P energy: -67.737 bonds (distance) P-C4' energy: -64.295 flat angles C4'-P-C4' energy: -73.194 flat angles P-C4'-P energy: -41.980 tors. eta vs tors. theta energy: -106.063 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -1422.362529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.362529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.562529 (E_RNA) where: Base-Base interactions energy: -818.839 where: short stacking energy: -335.764 Base-Backbone interact. energy: -1.744 local terms energy: -347.979209 where: bonds (distance) C4'-P energy: -59.897 bonds (distance) P-C4' energy: -72.833 flat angles C4'-P-C4' energy: -65.403 flat angles P-C4'-P energy: -44.212 tors. eta vs tors. theta energy: -105.634 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -1413.234637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.234637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.034637 (E_RNA) where: Base-Base interactions energy: -809.128 where: short stacking energy: -333.262 Base-Backbone interact. energy: 1.748 local terms energy: -346.653818 where: bonds (distance) C4'-P energy: -69.109 bonds (distance) P-C4' energy: -60.219 flat angles C4'-P-C4' energy: -70.827 flat angles P-C4'-P energy: -46.031 tors. eta vs tors. theta energy: -100.469 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -1374.419751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.419751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.819751 (E_RNA) where: Base-Base interactions energy: -807.958 where: short stacking energy: -327.076 Base-Backbone interact. energy: -0.670 local terms energy: -319.192050 where: bonds (distance) C4'-P energy: -48.971 bonds (distance) P-C4' energy: -61.703 flat angles C4'-P-C4' energy: -66.946 flat angles P-C4'-P energy: -39.349 tors. eta vs tors. theta energy: -102.224 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -1354.429384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.429384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.829384 (E_RNA) where: Base-Base interactions energy: -768.855 where: short stacking energy: -314.953 Base-Backbone interact. energy: -0.537 local terms energy: -329.437590 where: bonds (distance) C4'-P energy: -57.377 bonds (distance) P-C4' energy: -65.479 flat angles C4'-P-C4' energy: -60.066 flat angles P-C4'-P energy: -54.989 tors. eta vs tors. theta energy: -91.527 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -1275.495024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.495024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.695024 (E_RNA) where: Base-Base interactions energy: -731.879 where: short stacking energy: -295.893 Base-Backbone interact. energy: -1.219 local terms energy: -288.597203 where: bonds (distance) C4'-P energy: -50.865 bonds (distance) P-C4' energy: -60.232 flat angles C4'-P-C4' energy: -69.560 flat angles P-C4'-P energy: -30.171 tors. eta vs tors. theta energy: -77.768 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -1248.310919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.310919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.310919 (E_RNA) where: Base-Base interactions energy: -719.823 where: short stacking energy: -277.321 Base-Backbone interact. energy: -1.184 local terms energy: -284.303815 where: bonds (distance) C4'-P energy: -57.623 bonds (distance) P-C4' energy: -51.903 flat angles C4'-P-C4' energy: -61.440 flat angles P-C4'-P energy: -35.599 tors. eta vs tors. theta energy: -77.739 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -1275.028997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.028997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.828997 (E_RNA) where: Base-Base interactions energy: -743.840 where: short stacking energy: -304.145 Base-Backbone interact. energy: 1.376 local terms energy: -291.365649 where: bonds (distance) C4'-P energy: -61.259 bonds (distance) P-C4' energy: -38.946 flat angles C4'-P-C4' energy: -68.406 flat angles P-C4'-P energy: -36.933 tors. eta vs tors. theta energy: -85.822 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1506.705796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.705796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.705796 (E_RNA) where: Base-Base interactions energy: -875.710 where: short stacking energy: -366.506 Base-Backbone interact. energy: -0.690 local terms energy: -378.306444 where: bonds (distance) C4'-P energy: -69.261 bonds (distance) P-C4' energy: -67.038 flat angles C4'-P-C4' energy: -80.953 flat angles P-C4'-P energy: -54.248 tors. eta vs tors. theta energy: -106.807 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1491.786193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.786193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.386193 (E_RNA) where: Base-Base interactions energy: -865.327 where: short stacking energy: -347.510 Base-Backbone interact. energy: -0.448 local terms energy: -368.610903 where: bonds (distance) C4'-P energy: -60.954 bonds (distance) P-C4' energy: -61.257 flat angles C4'-P-C4' energy: -76.602 flat angles P-C4'-P energy: -63.825 tors. eta vs tors. theta energy: -105.973 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -1449.555397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.555397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.355397 (E_RNA) where: Base-Base interactions energy: -835.457 where: short stacking energy: -354.679 Base-Backbone interact. energy: -1.211 local terms energy: -353.686951 where: bonds (distance) C4'-P energy: -50.005 bonds (distance) P-C4' energy: -66.823 flat angles C4'-P-C4' energy: -72.599 flat angles P-C4'-P energy: -51.741 tors. eta vs tors. theta energy: -112.518 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -1449.868930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.868930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.668930 (E_RNA) where: Base-Base interactions energy: -843.125 where: short stacking energy: -346.141 Base-Backbone interact. energy: 5.159 local terms energy: -361.702088 where: bonds (distance) C4'-P energy: -61.628 bonds (distance) P-C4' energy: -62.019 flat angles C4'-P-C4' energy: -83.501 flat angles P-C4'-P energy: -53.706 tors. eta vs tors. theta energy: -100.848 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -1408.263645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.263645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.663645 (E_RNA) where: Base-Base interactions energy: -815.215 where: short stacking energy: -349.931 Base-Backbone interact. energy: 0.130 local terms energy: -337.578479 where: bonds (distance) C4'-P energy: -64.160 bonds (distance) P-C4' energy: -54.637 flat angles C4'-P-C4' energy: -75.035 flat angles P-C4'-P energy: -40.286 tors. eta vs tors. theta energy: -103.461 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -1359.524893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.524893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.724893 (E_RNA) where: Base-Base interactions energy: -784.042 where: short stacking energy: -319.892 Base-Backbone interact. energy: -0.797 local terms energy: -320.886708 where: bonds (distance) C4'-P energy: -58.105 bonds (distance) P-C4' energy: -58.806 flat angles C4'-P-C4' energy: -69.935 flat angles P-C4'-P energy: -42.939 tors. eta vs tors. theta energy: -91.101 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -1338.637524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.637524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.637524 (E_RNA) where: Base-Base interactions energy: -764.551 where: short stacking energy: -320.859 Base-Backbone interact. energy: -0.123 local terms energy: -321.963582 where: bonds (distance) C4'-P energy: -54.026 bonds (distance) P-C4' energy: -47.340 flat angles C4'-P-C4' energy: -71.625 flat angles P-C4'-P energy: -51.761 tors. eta vs tors. theta energy: -97.212 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -1291.205254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.205254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.405254 (E_RNA) where: Base-Base interactions energy: -754.896 where: short stacking energy: -294.538 Base-Backbone interact. energy: -0.122 local terms energy: -282.387247 where: bonds (distance) C4'-P energy: -59.599 bonds (distance) P-C4' energy: -56.377 flat angles C4'-P-C4' energy: -65.693 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -75.073 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -1273.684600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.684600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.484600 (E_RNA) where: Base-Base interactions energy: -734.370 where: short stacking energy: -290.917 Base-Backbone interact. energy: 2.936 local terms energy: -292.050494 where: bonds (distance) C4'-P energy: -49.989 bonds (distance) P-C4' energy: -53.664 flat angles C4'-P-C4' energy: -65.649 flat angles P-C4'-P energy: -45.831 tors. eta vs tors. theta energy: -76.917 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -1239.471882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.471882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.271882 (E_RNA) where: Base-Base interactions energy: -698.159 where: short stacking energy: -273.593 Base-Backbone interact. energy: -3.102 local terms energy: -288.011065 where: bonds (distance) C4'-P energy: -56.625 bonds (distance) P-C4' energy: -55.617 flat angles C4'-P-C4' energy: -61.128 flat angles P-C4'-P energy: -42.204 tors. eta vs tors. theta energy: -72.437 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1540.141332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.141332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.541332 (E_RNA) where: Base-Base interactions energy: -904.398 where: short stacking energy: -368.360 Base-Backbone interact. energy: -0.822 local terms energy: -379.321419 where: bonds (distance) C4'-P energy: -69.973 bonds (distance) P-C4' energy: -65.691 flat angles C4'-P-C4' energy: -77.649 flat angles P-C4'-P energy: -54.800 tors. eta vs tors. theta energy: -111.209 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1497.235282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.235282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.635282 (E_RNA) where: Base-Base interactions energy: -864.941 where: short stacking energy: -350.415 Base-Backbone interact. energy: -2.850 local terms energy: -373.843391 where: bonds (distance) C4'-P energy: -60.331 bonds (distance) P-C4' energy: -69.699 flat angles C4'-P-C4' energy: -86.586 flat angles P-C4'-P energy: -50.434 tors. eta vs tors. theta energy: -106.794 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -1447.990388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.990388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.590388 (E_RNA) where: Base-Base interactions energy: -842.461 where: short stacking energy: -342.361 Base-Backbone interact. energy: -0.011 local terms energy: -348.118452 where: bonds (distance) C4'-P energy: -57.996 bonds (distance) P-C4' energy: -67.031 flat angles C4'-P-C4' energy: -76.934 flat angles P-C4'-P energy: -44.603 tors. eta vs tors. theta energy: -101.554 Dist. restrs. and SS energy: -257.400 (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: 146 Temperature: 1.050000 Total energy: -1441.618591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.618591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.018591 (E_RNA) where: Base-Base interactions energy: -833.467 where: short stacking energy: -340.960 Base-Backbone interact. energy: 0.101 local terms energy: -352.652698 where: bonds (distance) C4'-P energy: -58.254 bonds (distance) P-C4' energy: -67.685 flat angles C4'-P-C4' energy: -73.926 flat angles P-C4'-P energy: -52.446 tors. eta vs tors. theta energy: -100.341 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -1398.613796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.613796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.213796 (E_RNA) where: Base-Base interactions energy: -794.961 where: short stacking energy: -331.049 Base-Backbone interact. energy: -0.189 local terms energy: -346.064154 where: bonds (distance) C4'-P energy: -69.131 bonds (distance) P-C4' energy: -63.959 flat angles C4'-P-C4' energy: -69.506 flat angles P-C4'-P energy: -38.375 tors. eta vs tors. theta energy: -105.093 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -1400.446894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.446894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.246894 (E_RNA) where: Base-Base interactions energy: -791.412 where: short stacking energy: -317.035 Base-Backbone interact. energy: 0.430 local terms energy: -350.264358 where: bonds (distance) C4'-P energy: -55.705 bonds (distance) P-C4' energy: -61.459 flat angles C4'-P-C4' energy: -76.813 flat angles P-C4'-P energy: -51.402 tors. eta vs tors. theta energy: -104.886 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -1352.539864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.539864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.739864 (E_RNA) where: Base-Base interactions energy: -764.561 where: short stacking energy: -306.836 Base-Backbone interact. energy: 1.687 local terms energy: -335.866275 where: bonds (distance) C4'-P energy: -53.210 bonds (distance) P-C4' energy: -60.946 flat angles C4'-P-C4' energy: -80.042 flat angles P-C4'-P energy: -49.932 tors. eta vs tors. theta energy: -91.736 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -1330.946539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.946539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.146539 (E_RNA) where: Base-Base interactions energy: -759.349 where: short stacking energy: -303.539 Base-Backbone interact. energy: -0.599 local terms energy: -317.199375 where: bonds (distance) C4'-P energy: -58.479 bonds (distance) P-C4' energy: -55.842 flat angles C4'-P-C4' energy: -64.176 flat angles P-C4'-P energy: -47.041 tors. eta vs tors. theta energy: -91.661 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -1279.889446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.889446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.889446 (E_RNA) where: Base-Base interactions energy: -718.682 where: short stacking energy: -291.318 Base-Backbone interact. energy: -1.305 local terms energy: -307.902572 where: bonds (distance) C4'-P energy: -54.978 bonds (distance) P-C4' energy: -57.948 flat angles C4'-P-C4' energy: -61.676 flat angles P-C4'-P energy: -45.882 tors. eta vs tors. theta energy: -87.418 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -1241.620586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.620586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.820586 (E_RNA) where: Base-Base interactions energy: -708.612 where: short stacking energy: -277.972 Base-Backbone interact. energy: -2.389 local terms energy: -276.819478 where: bonds (distance) C4'-P energy: -55.744 bonds (distance) P-C4' energy: -50.473 flat angles C4'-P-C4' energy: -51.336 flat angles P-C4'-P energy: -42.582 tors. eta vs tors. theta energy: -76.684 Dist. restrs. and SS energy: -253.800 (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: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1530.115384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.115384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.315384 (E_RNA) where: Base-Base interactions energy: -886.741 where: short stacking energy: -368.045 Base-Backbone interact. energy: -0.585 local terms energy: -388.989087 where: bonds (distance) C4'-P energy: -70.567 bonds (distance) P-C4' energy: -68.393 flat angles C4'-P-C4' energy: -81.901 flat angles P-C4'-P energy: -58.276 tors. eta vs tors. theta energy: -109.852 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1466.147040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.147040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.947040 (E_RNA) where: Base-Base interactions energy: -838.309 where: short stacking energy: -348.362 Base-Backbone interact. energy: -0.449 local terms energy: -368.189540 where: bonds (distance) C4'-P energy: -68.453 bonds (distance) P-C4' energy: -66.566 flat angles C4'-P-C4' energy: -78.963 flat angles P-C4'-P energy: -51.711 tors. eta vs tors. theta energy: -102.497 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -1464.493807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.493807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.893807 (E_RNA) where: Base-Base interactions energy: -846.843 where: short stacking energy: -334.966 Base-Backbone interact. energy: -1.465 local terms energy: -360.585924 where: bonds (distance) C4'-P energy: -64.775 bonds (distance) P-C4' energy: -69.754 flat angles C4'-P-C4' energy: -68.980 flat angles P-C4'-P energy: -49.126 tors. eta vs tors. theta energy: -107.951 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -1431.819699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.819699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.019699 (E_RNA) where: Base-Base interactions energy: -829.198 where: short stacking energy: -336.928 Base-Backbone interact. energy: -1.093 local terms energy: -347.729358 where: bonds (distance) C4'-P energy: -59.619 bonds (distance) P-C4' energy: -64.053 flat angles C4'-P-C4' energy: -64.489 flat angles P-C4'-P energy: -55.392 tors. eta vs tors. theta energy: -104.176 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -1432.172318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.172318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.172318 (E_RNA) where: Base-Base interactions energy: -806.644 where: short stacking energy: -337.464 Base-Backbone interact. energy: -2.994 local terms energy: -370.534128 where: bonds (distance) C4'-P energy: -64.784 bonds (distance) P-C4' energy: -64.556 flat angles C4'-P-C4' energy: -86.847 flat angles P-C4'-P energy: -45.746 tors. eta vs tors. theta energy: -108.600 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -1407.787248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.787248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.387248 (E_RNA) where: Base-Base interactions energy: -832.959 where: short stacking energy: -338.173 Base-Backbone interact. energy: -1.090 local terms energy: -316.338693 where: bonds (distance) C4'-P energy: -60.121 bonds (distance) P-C4' energy: -70.438 flat angles C4'-P-C4' energy: -66.401 flat angles P-C4'-P energy: -28.495 tors. eta vs tors. theta energy: -90.885 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -1356.132942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.132942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.532942 (E_RNA) where: Base-Base interactions energy: -776.708 where: short stacking energy: -333.050 Base-Backbone interact. energy: -0.037 local terms energy: -323.787654 where: bonds (distance) C4'-P energy: -54.211 bonds (distance) P-C4' energy: -55.283 flat angles C4'-P-C4' energy: -63.489 flat angles P-C4'-P energy: -50.235 tors. eta vs tors. theta energy: -100.569 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -1324.097509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.097509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.097509 (E_RNA) where: Base-Base interactions energy: -776.371 where: short stacking energy: -318.472 Base-Backbone interact. energy: -0.111 local terms energy: -295.614983 where: bonds (distance) C4'-P energy: -55.176 bonds (distance) P-C4' energy: -59.246 flat angles C4'-P-C4' energy: -62.906 flat angles P-C4'-P energy: -31.898 tors. eta vs tors. theta energy: -86.389 Dist. restrs. and SS energy: -252.000 (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: 147 Temperature: 1.300000 Total energy: -1252.601060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.601060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.801060 (E_RNA) where: Base-Base interactions energy: -704.454 where: short stacking energy: -286.366 Base-Backbone interact. energy: -1.994 local terms energy: -292.353148 where: bonds (distance) C4'-P energy: -65.290 bonds (distance) P-C4' energy: -54.553 flat angles C4'-P-C4' energy: -54.873 flat angles P-C4'-P energy: -40.870 tors. eta vs tors. theta energy: -76.768 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -1226.431624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.431624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.231624 (E_RNA) where: Base-Base interactions energy: -672.877 where: short stacking energy: -253.911 Base-Backbone interact. energy: -0.451 local terms energy: -293.903572 where: bonds (distance) C4'-P energy: -57.705 bonds (distance) P-C4' energy: -63.348 flat angles C4'-P-C4' energy: -61.129 flat angles P-C4'-P energy: -40.711 tors. eta vs tors. theta energy: -71.010 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1532.304064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.304064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.504064 (E_RNA) where: Base-Base interactions energy: -899.980 where: short stacking energy: -372.896 Base-Backbone interact. energy: 2.386 local terms energy: -380.910763 where: bonds (distance) C4'-P energy: -70.197 bonds (distance) P-C4' energy: -62.476 flat angles C4'-P-C4' energy: -79.812 flat angles P-C4'-P energy: -59.746 tors. eta vs tors. theta energy: -108.681 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1467.354640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.354640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.754640 (E_RNA) where: Base-Base interactions energy: -839.954 where: short stacking energy: -351.440 Base-Backbone interact. energy: -1.359 local terms energy: -370.441376 where: bonds (distance) C4'-P energy: -67.897 bonds (distance) P-C4' energy: -76.028 flat angles C4'-P-C4' energy: -73.505 flat angles P-C4'-P energy: -49.292 tors. eta vs tors. theta energy: -103.720 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -1461.122797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.122797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.122797 (E_RNA) where: Base-Base interactions energy: -847.460 where: short stacking energy: -349.011 Base-Backbone interact. energy: -1.277 local terms energy: -360.385457 where: bonds (distance) C4'-P energy: -65.157 bonds (distance) P-C4' energy: -63.546 flat angles C4'-P-C4' energy: -75.925 flat angles P-C4'-P energy: -49.533 tors. eta vs tors. theta energy: -106.224 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -1442.867773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.867773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.067773 (E_RNA) where: Base-Base interactions energy: -815.130 where: short stacking energy: -341.085 Base-Backbone interact. energy: -1.841 local terms energy: -372.096246 where: bonds (distance) C4'-P energy: -75.382 bonds (distance) P-C4' energy: -58.066 flat angles C4'-P-C4' energy: -79.682 flat angles P-C4'-P energy: -54.227 tors. eta vs tors. theta energy: -104.739 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -1399.709036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.709036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.909036 (E_RNA) where: Base-Base interactions energy: -804.667 where: short stacking energy: -342.425 Base-Backbone interact. energy: 0.174 local terms energy: -341.415511 where: bonds (distance) C4'-P energy: -56.305 bonds (distance) P-C4' energy: -66.473 flat angles C4'-P-C4' energy: -79.969 flat angles P-C4'-P energy: -43.371 tors. eta vs tors. theta energy: -95.298 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -1409.867313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.867313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.867313 (E_RNA) where: Base-Base interactions energy: -819.017 where: short stacking energy: -337.599 Base-Backbone interact. energy: -0.890 local terms energy: -337.961112 where: bonds (distance) C4'-P energy: -59.544 bonds (distance) P-C4' energy: -62.109 flat angles C4'-P-C4' energy: -63.718 flat angles P-C4'-P energy: -48.226 tors. eta vs tors. theta energy: -104.364 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -1362.088061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.088061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.488061 (E_RNA) where: Base-Base interactions energy: -765.720 where: short stacking energy: -309.566 Base-Backbone interact. energy: 1.642 local terms energy: -342.409983 where: bonds (distance) C4'-P energy: -64.623 bonds (distance) P-C4' energy: -65.181 flat angles C4'-P-C4' energy: -63.673 flat angles P-C4'-P energy: -48.231 tors. eta vs tors. theta energy: -100.702 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -1330.195197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.195197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.195197 (E_RNA) where: Base-Base interactions energy: -790.514 where: short stacking energy: -324.679 Base-Backbone interact. energy: -1.612 local terms energy: -286.069254 where: bonds (distance) C4'-P energy: -50.616 bonds (distance) P-C4' energy: -40.143 flat angles C4'-P-C4' energy: -57.479 flat angles P-C4'-P energy: -42.732 tors. eta vs tors. theta energy: -95.100 Dist. restrs. and SS energy: -252.000 (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: 148 Temperature: 1.300000 Total energy: -1252.790454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.790454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.390454 (E_RNA) where: Base-Base interactions energy: -705.722 where: short stacking energy: -281.411 Base-Backbone interact. energy: -0.673 local terms energy: -297.995364 where: bonds (distance) C4'-P energy: -65.482 bonds (distance) P-C4' energy: -54.658 flat angles C4'-P-C4' energy: -59.635 flat angles P-C4'-P energy: -35.307 tors. eta vs tors. theta energy: -82.913 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -1251.413001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.413001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.613001 (E_RNA) where: Base-Base interactions energy: -725.105 where: short stacking energy: -273.145 Base-Backbone interact. energy: -1.345 local terms energy: -271.162667 where: bonds (distance) C4'-P energy: -33.889 bonds (distance) P-C4' energy: -49.417 flat angles C4'-P-C4' energy: -66.962 flat angles P-C4'-P energy: -44.701 tors. eta vs tors. theta energy: -76.194 Dist. restrs. and SS energy: -253.800 (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: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1535.444793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.444793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.244793 (E_RNA) where: Base-Base interactions energy: -889.550 where: short stacking energy: -376.663 Base-Backbone interact. energy: 0.397 local terms energy: -387.091193 where: bonds (distance) C4'-P energy: -71.388 bonds (distance) P-C4' energy: -72.389 flat angles C4'-P-C4' energy: -79.094 flat angles P-C4'-P energy: -57.528 tors. eta vs tors. theta energy: -106.692 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1465.943224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.943224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.343224 (E_RNA) where: Base-Base interactions energy: -840.567 where: short stacking energy: -358.102 Base-Backbone interact. energy: -1.110 local terms energy: -368.666121 where: bonds (distance) C4'-P energy: -74.457 bonds (distance) P-C4' energy: -66.370 flat angles C4'-P-C4' energy: -71.540 flat angles P-C4'-P energy: -45.671 tors. eta vs tors. theta energy: -110.629 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -1443.956138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.956138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.156138 (E_RNA) where: Base-Base interactions energy: -860.905 where: short stacking energy: -340.975 Base-Backbone interact. energy: 0.840 local terms energy: -330.091943 where: bonds (distance) C4'-P energy: -45.791 bonds (distance) P-C4' energy: -61.286 flat angles C4'-P-C4' energy: -73.397 flat angles P-C4'-P energy: -55.519 tors. eta vs tors. theta energy: -94.100 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -1402.563920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.563920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.363920 (E_RNA) where: Base-Base interactions energy: -807.940 where: short stacking energy: -328.527 Base-Backbone interact. energy: 1.630 local terms energy: -346.052972 where: bonds (distance) C4'-P energy: -74.242 bonds (distance) P-C4' energy: -49.463 flat angles C4'-P-C4' energy: -74.884 flat angles P-C4'-P energy: -52.280 tors. eta vs tors. theta energy: -95.184 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -1404.804662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.804662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.204662 (E_RNA) where: Base-Base interactions energy: -810.673 where: short stacking energy: -339.747 Base-Backbone interact. energy: -1.943 local terms energy: -336.588921 where: bonds (distance) C4'-P energy: -58.380 bonds (distance) P-C4' energy: -50.183 flat angles C4'-P-C4' energy: -76.372 flat angles P-C4'-P energy: -52.660 tors. eta vs tors. theta energy: -98.993 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -1377.071057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.071057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.271057 (E_RNA) where: Base-Base interactions energy: -789.153 where: short stacking energy: -319.632 Base-Backbone interact. energy: -1.753 local terms energy: -332.364581 where: bonds (distance) C4'-P energy: -56.032 bonds (distance) P-C4' energy: -64.966 flat angles C4'-P-C4' energy: -72.623 flat angles P-C4'-P energy: -42.913 tors. eta vs tors. theta energy: -95.831 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -1408.828909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.828909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.428909 (E_RNA) where: Base-Base interactions energy: -815.683 where: short stacking energy: -339.136 Base-Backbone interact. energy: -0.971 local terms energy: -343.774591 where: bonds (distance) C4'-P energy: -56.415 bonds (distance) P-C4' energy: -61.554 flat angles C4'-P-C4' energy: -72.716 flat angles P-C4'-P energy: -53.085 tors. eta vs tors. theta energy: -100.005 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -1294.433312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.433312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.833312 (E_RNA) where: Base-Base interactions energy: -732.070 where: short stacking energy: -293.533 Base-Backbone interact. energy: 1.249 local terms energy: -308.012215 where: bonds (distance) C4'-P energy: -63.131 bonds (distance) P-C4' energy: -61.304 flat angles C4'-P-C4' energy: -68.809 flat angles P-C4'-P energy: -30.093 tors. eta vs tors. theta energy: -84.675 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -1287.499809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.499809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.099809 (E_RNA) where: Base-Base interactions energy: -727.089 where: short stacking energy: -288.117 Base-Backbone interact. energy: 0.114 local terms energy: -312.124501 where: bonds (distance) C4'-P energy: -62.779 bonds (distance) P-C4' energy: -58.098 flat angles C4'-P-C4' energy: -62.892 flat angles P-C4'-P energy: -44.577 tors. eta vs tors. theta energy: -83.780 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -1267.291892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.291892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.091892 (E_RNA) where: Base-Base interactions energy: -730.988 where: short stacking energy: -298.768 Base-Backbone interact. energy: 2.724 local terms energy: -288.827669 where: bonds (distance) C4'-P energy: -54.472 bonds (distance) P-C4' energy: -47.539 flat angles C4'-P-C4' energy: -59.280 flat angles P-C4'-P energy: -42.949 tors. eta vs tors. theta energy: -84.589 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1551.083711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.083711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.483711 (E_RNA) where: Base-Base interactions energy: -901.828 where: short stacking energy: -375.993 Base-Backbone interact. energy: -1.358 local terms energy: -392.298485 where: bonds (distance) C4'-P energy: -59.292 bonds (distance) P-C4' energy: -69.639 flat angles C4'-P-C4' energy: -84.014 flat angles P-C4'-P energy: -66.244 tors. eta vs tors. theta energy: -113.110 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1483.936495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.936495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.536495 (E_RNA) where: Base-Base interactions energy: -857.143 where: short stacking energy: -346.936 Base-Backbone interact. energy: -1.712 local terms energy: -367.681010 where: bonds (distance) C4'-P energy: -71.370 bonds (distance) P-C4' energy: -64.093 flat angles C4'-P-C4' energy: -71.514 flat angles P-C4'-P energy: -57.620 tors. eta vs tors. theta energy: -103.083 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -1461.168497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.168497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.968497 (E_RNA) where: Base-Base interactions energy: -859.120 where: short stacking energy: -343.777 Base-Backbone interact. energy: -2.056 local terms energy: -349.792752 where: bonds (distance) C4'-P energy: -61.171 bonds (distance) P-C4' energy: -65.082 flat angles C4'-P-C4' energy: -68.244 flat angles P-C4'-P energy: -54.387 tors. eta vs tors. theta energy: -100.908 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -1401.395931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.395931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.995931 (E_RNA) where: Base-Base interactions energy: -811.759 where: short stacking energy: -324.685 Base-Backbone interact. energy: 2.260 local terms energy: -334.496378 where: bonds (distance) C4'-P energy: -60.080 bonds (distance) P-C4' energy: -57.592 flat angles C4'-P-C4' energy: -67.265 flat angles P-C4'-P energy: -55.034 tors. eta vs tors. theta energy: -94.525 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -1428.122914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.122914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.522914 (E_RNA) where: Base-Base interactions energy: -823.858 where: short stacking energy: -337.813 Base-Backbone interact. energy: -2.482 local terms energy: -346.182243 where: bonds (distance) C4'-P energy: -55.634 bonds (distance) P-C4' energy: -56.669 flat angles C4'-P-C4' energy: -74.481 flat angles P-C4'-P energy: -52.007 tors. eta vs tors. theta energy: -107.391 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -1359.411297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.411297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.811297 (E_RNA) where: Base-Base interactions energy: -775.289 where: short stacking energy: -324.711 Base-Backbone interact. energy: -1.040 local terms energy: -327.482402 where: bonds (distance) C4'-P energy: -54.206 bonds (distance) P-C4' energy: -68.230 flat angles C4'-P-C4' energy: -63.670 flat angles P-C4'-P energy: -44.338 tors. eta vs tors. theta energy: -97.039 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -1377.333632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.333632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.733632 (E_RNA) where: Base-Base interactions energy: -798.443 where: short stacking energy: -339.855 Base-Backbone interact. energy: -0.343 local terms energy: -322.947599 where: bonds (distance) C4'-P energy: -61.669 bonds (distance) P-C4' energy: -55.267 flat angles C4'-P-C4' energy: -56.407 flat angles P-C4'-P energy: -46.819 tors. eta vs tors. theta energy: -102.786 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -1345.627194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.627194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.827194 (E_RNA) where: Base-Base interactions energy: -755.131 where: short stacking energy: -316.729 Base-Backbone interact. energy: -1.447 local terms energy: -335.249852 where: bonds (distance) C4'-P energy: -59.229 bonds (distance) P-C4' energy: -67.991 flat angles C4'-P-C4' energy: -75.982 flat angles P-C4'-P energy: -39.762 tors. eta vs tors. theta energy: -92.287 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -1294.001613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.001613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.801613 (E_RNA) where: Base-Base interactions energy: -744.787 where: short stacking energy: -301.320 Base-Backbone interact. energy: 7.827 local terms energy: -297.841028 where: bonds (distance) C4'-P energy: -48.103 bonds (distance) P-C4' energy: -49.400 flat angles C4'-P-C4' energy: -70.142 flat angles P-C4'-P energy: -47.904 tors. eta vs tors. theta energy: -82.292 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -1209.168037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.168037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.568037 (E_RNA) where: Base-Base interactions energy: -695.164 where: short stacking energy: -259.606 Base-Backbone interact. energy: -0.881 local terms energy: -257.522376 where: bonds (distance) C4'-P energy: -39.391 bonds (distance) P-C4' energy: -44.576 flat angles C4'-P-C4' energy: -61.256 flat angles P-C4'-P energy: -41.040 tors. eta vs tors. theta energy: -71.259 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1527.361048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.361048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.361048 (E_RNA) where: Base-Base interactions energy: -898.262 where: short stacking energy: -374.330 Base-Backbone interact. energy: 2.400 local terms energy: -379.498746 where: bonds (distance) C4'-P energy: -69.604 bonds (distance) P-C4' energy: -66.770 flat angles C4'-P-C4' energy: -79.514 flat angles P-C4'-P energy: -55.813 tors. eta vs tors. theta energy: -107.798 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1491.767561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.767561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.567561 (E_RNA) where: Base-Base interactions energy: -875.873 where: short stacking energy: -345.583 Base-Backbone interact. energy: -0.975 local terms energy: -355.719541 where: bonds (distance) C4'-P energy: -65.338 bonds (distance) P-C4' energy: -69.644 flat angles C4'-P-C4' energy: -72.211 flat angles P-C4'-P energy: -46.041 tors. eta vs tors. theta energy: -102.485 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -1445.535017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.535017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.135017 (E_RNA) where: Base-Base interactions energy: -846.081 where: short stacking energy: -351.645 Base-Backbone interact. energy: -1.280 local terms energy: -340.774549 where: bonds (distance) C4'-P energy: -57.414 bonds (distance) P-C4' energy: -65.285 flat angles C4'-P-C4' energy: -72.557 flat angles P-C4'-P energy: -47.053 tors. eta vs tors. theta energy: -98.466 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -1423.208799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.208799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.208799 (E_RNA) where: Base-Base interactions energy: -833.498 where: short stacking energy: -331.107 Base-Backbone interact. energy: -0.888 local terms energy: -336.822836 where: bonds (distance) C4'-P energy: -67.299 bonds (distance) P-C4' energy: -64.142 flat angles C4'-P-C4' energy: -68.593 flat angles P-C4'-P energy: -45.692 tors. eta vs tors. theta energy: -91.097 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -1407.924434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.924434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.524434 (E_RNA) where: Base-Base interactions energy: -802.296 where: short stacking energy: -333.897 Base-Backbone interact. energy: -1.679 local terms energy: -346.549825 where: bonds (distance) C4'-P energy: -56.088 bonds (distance) P-C4' energy: -51.556 flat angles C4'-P-C4' energy: -74.451 flat angles P-C4'-P energy: -57.876 tors. eta vs tors. theta energy: -106.579 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -1392.965506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.965506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.365506 (E_RNA) where: Base-Base interactions energy: -820.632 where: short stacking energy: -350.198 Base-Backbone interact. energy: -1.111 local terms energy: -315.622699 where: bonds (distance) C4'-P energy: -52.288 bonds (distance) P-C4' energy: -58.363 flat angles C4'-P-C4' energy: -68.652 flat angles P-C4'-P energy: -35.542 tors. eta vs tors. theta energy: -100.779 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -1364.983981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.983981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.783981 (E_RNA) where: Base-Base interactions energy: -771.408 where: short stacking energy: -312.816 Base-Backbone interact. energy: -1.061 local terms energy: -342.315188 where: bonds (distance) C4'-P energy: -65.010 bonds (distance) P-C4' energy: -64.890 flat angles C4'-P-C4' energy: -73.493 flat angles P-C4'-P energy: -48.297 tors. eta vs tors. theta energy: -90.625 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -1286.680187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.680187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.280187 (E_RNA) where: Base-Base interactions energy: -738.823 where: short stacking energy: -292.077 Base-Backbone interact. energy: 0.699 local terms energy: -309.156126 where: bonds (distance) C4'-P energy: -52.226 bonds (distance) P-C4' energy: -62.180 flat angles C4'-P-C4' energy: -61.344 flat angles P-C4'-P energy: -49.541 tors. eta vs tors. theta energy: -83.867 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -1300.614219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.614219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.614219 (E_RNA) where: Base-Base interactions energy: -751.722 where: short stacking energy: -300.370 Base-Backbone interact. energy: -0.405 local terms energy: -296.487739 where: bonds (distance) C4'-P energy: -51.619 bonds (distance) P-C4' energy: -56.525 flat angles C4'-P-C4' energy: -70.888 flat angles P-C4'-P energy: -38.704 tors. eta vs tors. theta energy: -78.751 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -1229.871153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.871153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.071153 (E_RNA) where: Base-Base interactions energy: -689.710 where: short stacking energy: -252.221 Base-Backbone interact. energy: -0.549 local terms energy: -285.811451 where: bonds (distance) C4'-P energy: -60.379 bonds (distance) P-C4' energy: -47.369 flat angles C4'-P-C4' energy: -59.563 flat angles P-C4'-P energy: -42.046 tors. eta vs tors. theta energy: -76.455 Dist. restrs. and SS energy: -253.800 (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: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1536.668642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.668642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.068642 (E_RNA) where: Base-Base interactions energy: -911.559 where: short stacking energy: -368.119 Base-Backbone interact. energy: -1.346 local terms energy: -368.163404 where: bonds (distance) C4'-P energy: -75.159 bonds (distance) P-C4' energy: -66.340 flat angles C4'-P-C4' energy: -77.585 flat angles P-C4'-P energy: -44.573 tors. eta vs tors. theta energy: -104.507 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -1507.493631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.493631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.093631 (E_RNA) where: Base-Base interactions energy: -876.466 where: short stacking energy: -347.060 Base-Backbone interact. energy: -0.847 local terms energy: -372.781153 where: bonds (distance) C4'-P energy: -71.100 bonds (distance) P-C4' energy: -62.681 flat angles C4'-P-C4' energy: -71.355 flat angles P-C4'-P energy: -60.108 tors. eta vs tors. theta energy: -107.537 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -1434.179643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.179643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.779643 (E_RNA) where: Base-Base interactions energy: -834.076 where: short stacking energy: -342.411 Base-Backbone interact. energy: 0.384 local terms energy: -343.087890 where: bonds (distance) C4'-P energy: -57.602 bonds (distance) P-C4' energy: -61.656 flat angles C4'-P-C4' energy: -79.553 flat angles P-C4'-P energy: -45.187 tors. eta vs tors. theta energy: -99.090 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -1430.055144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.055144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.655144 (E_RNA) where: Base-Base interactions energy: -829.067 where: short stacking energy: -343.524 Base-Backbone interact. energy: -0.462 local terms energy: -343.125644 where: bonds (distance) C4'-P energy: -60.378 bonds (distance) P-C4' energy: -64.294 flat angles C4'-P-C4' energy: -73.661 flat angles P-C4'-P energy: -46.676 tors. eta vs tors. theta energy: -98.117 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -1430.192943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.192943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.792943 (E_RNA) where: Base-Base interactions energy: -810.659 where: short stacking energy: -326.220 Base-Backbone interact. energy: -0.590 local terms energy: -361.544642 where: bonds (distance) C4'-P energy: -68.765 bonds (distance) P-C4' energy: -67.577 flat angles C4'-P-C4' energy: -68.817 flat angles P-C4'-P energy: -54.841 tors. eta vs tors. theta energy: -101.544 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -1395.922650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.922650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.322650 (E_RNA) where: Base-Base interactions energy: -817.784 where: short stacking energy: -321.863 Base-Backbone interact. energy: 0.600 local terms energy: -323.138395 where: bonds (distance) C4'-P energy: -50.628 bonds (distance) P-C4' energy: -59.915 flat angles C4'-P-C4' energy: -72.688 flat angles P-C4'-P energy: -45.314 tors. eta vs tors. theta energy: -94.593 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -1338.893300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.893300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.893300 (E_RNA) where: Base-Base interactions energy: -766.565 where: short stacking energy: -318.531 Base-Backbone interact. energy: -1.665 local terms energy: -318.662734 where: bonds (distance) C4'-P energy: -53.144 bonds (distance) P-C4' energy: -63.458 flat angles C4'-P-C4' energy: -62.641 flat angles P-C4'-P energy: -39.184 tors. eta vs tors. theta energy: -100.235 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -1319.468429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.468429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.468429 (E_RNA) where: Base-Base interactions energy: -782.681 where: short stacking energy: -326.221 Base-Backbone interact. energy: -1.789 local terms energy: -282.998727 where: bonds (distance) C4'-P energy: -45.370 bonds (distance) P-C4' energy: -48.919 flat angles C4'-P-C4' energy: -60.434 flat angles P-C4'-P energy: -36.302 tors. eta vs tors. theta energy: -91.974 Dist. restrs. and SS energy: -252.000 (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: 152 Temperature: 1.300000 Total energy: -1277.816416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.816416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.216416 (E_RNA) where: Base-Base interactions energy: -735.938 where: short stacking energy: -289.245 Base-Backbone interact. energy: 0.708 local terms energy: -295.986415 where: bonds (distance) C4'-P energy: -55.797 bonds (distance) P-C4' energy: -46.753 flat angles C4'-P-C4' energy: -67.575 flat angles P-C4'-P energy: -36.188 tors. eta vs tors. theta energy: -89.673 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -1241.631092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.631092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.831092 (E_RNA) where: Base-Base interactions energy: -684.130 where: short stacking energy: -279.584 Base-Backbone interact. energy: -1.198 local terms energy: -302.503700 where: bonds (distance) C4'-P energy: -62.079 bonds (distance) P-C4' energy: -41.006 flat angles C4'-P-C4' energy: -71.592 flat angles P-C4'-P energy: -49.475 tors. eta vs tors. theta energy: -78.352 Dist. restrs. and SS energy: -253.800 (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: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1527.653522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.653522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.253522 (E_RNA) where: Base-Base interactions energy: -908.856 where: short stacking energy: -374.915 Base-Backbone interact. energy: -0.083 local terms energy: -361.314638 where: bonds (distance) C4'-P energy: -68.810 bonds (distance) P-C4' energy: -64.364 flat angles C4'-P-C4' energy: -78.452 flat angles P-C4'-P energy: -47.164 tors. eta vs tors. theta energy: -102.524 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1499.302895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.302895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.102895 (E_RNA) where: Base-Base interactions energy: -865.565 where: short stacking energy: -360.082 Base-Backbone interact. energy: -1.795 local terms energy: -372.742713 where: bonds (distance) C4'-P energy: -64.194 bonds (distance) P-C4' energy: -67.843 flat angles C4'-P-C4' energy: -81.184 flat angles P-C4'-P energy: -52.834 tors. eta vs tors. theta energy: -106.689 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -1440.972168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.972168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.572168 (E_RNA) where: Base-Base interactions energy: -838.580 where: short stacking energy: -333.470 Base-Backbone interact. energy: -0.532 local terms energy: -344.460727 where: bonds (distance) C4'-P energy: -57.088 bonds (distance) P-C4' energy: -57.275 flat angles C4'-P-C4' energy: -78.864 flat angles P-C4'-P energy: -52.506 tors. eta vs tors. theta energy: -98.729 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -1446.318219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.318219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.518219 (E_RNA) where: Base-Base interactions energy: -857.558 where: short stacking energy: -351.873 Base-Backbone interact. energy: 0.901 local terms energy: -335.861658 where: bonds (distance) C4'-P energy: -52.926 bonds (distance) P-C4' energy: -60.797 flat angles C4'-P-C4' energy: -68.898 flat angles P-C4'-P energy: -45.537 tors. eta vs tors. theta energy: -107.704 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -1381.003460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.003460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.203460 (E_RNA) where: Base-Base interactions energy: -800.562 where: short stacking energy: -310.841 Base-Backbone interact. energy: -0.844 local terms energy: -325.797339 where: bonds (distance) C4'-P energy: -65.302 bonds (distance) P-C4' energy: -61.412 flat angles C4'-P-C4' energy: -58.536 flat angles P-C4'-P energy: -46.632 tors. eta vs tors. theta energy: -93.916 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -1380.238823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.238823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.038823 (E_RNA) where: Base-Base interactions energy: -809.248 where: short stacking energy: -336.777 Base-Backbone interact. energy: 0.358 local terms energy: -321.148442 where: bonds (distance) C4'-P energy: -49.251 bonds (distance) P-C4' energy: -58.652 flat angles C4'-P-C4' energy: -76.403 flat angles P-C4'-P energy: -41.323 tors. eta vs tors. theta energy: -95.520 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -1357.360691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.360691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.160691 (E_RNA) where: Base-Base interactions energy: -778.288 where: short stacking energy: -307.244 Base-Backbone interact. energy: -1.239 local terms energy: -318.633858 where: bonds (distance) C4'-P energy: -53.423 bonds (distance) P-C4' energy: -64.356 flat angles C4'-P-C4' energy: -64.291 flat angles P-C4'-P energy: -47.626 tors. eta vs tors. theta energy: -88.938 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -1304.201666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.201666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.001666 (E_RNA) where: Base-Base interactions energy: -755.721 where: short stacking energy: -298.934 Base-Backbone interact. energy: 0.296 local terms energy: -298.576271 where: bonds (distance) C4'-P energy: -48.286 bonds (distance) P-C4' energy: -62.126 flat angles C4'-P-C4' energy: -54.703 flat angles P-C4'-P energy: -50.418 tors. eta vs tors. theta energy: -83.044 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -1264.443242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.443242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.243242 (E_RNA) where: Base-Base interactions energy: -712.800 where: short stacking energy: -288.173 Base-Backbone interact. energy: -1.108 local terms energy: -300.335256 where: bonds (distance) C4'-P energy: -48.426 bonds (distance) P-C4' energy: -59.159 flat angles C4'-P-C4' energy: -56.348 flat angles P-C4'-P energy: -47.177 tors. eta vs tors. theta energy: -89.224 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -1228.850455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.850455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.250455 (E_RNA) where: Base-Base interactions energy: -698.703 where: short stacking energy: -283.141 Base-Backbone interact. energy: -0.468 local terms energy: -283.079566 where: bonds (distance) C4'-P energy: -36.358 bonds (distance) P-C4' energy: -61.789 flat angles C4'-P-C4' energy: -65.891 flat angles P-C4'-P energy: -42.054 tors. eta vs tors. theta energy: -76.987 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1545.589159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.589159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.189159 (E_RNA) where: Base-Base interactions energy: -913.256 where: short stacking energy: -371.122 Base-Backbone interact. energy: -1.106 local terms energy: -373.826738 where: bonds (distance) C4'-P energy: -64.308 bonds (distance) P-C4' energy: -73.187 flat angles C4'-P-C4' energy: -81.679 flat angles P-C4'-P energy: -48.197 tors. eta vs tors. theta energy: -106.456 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1499.399042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.399042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.999042 (E_RNA) where: Base-Base interactions energy: -861.975 where: short stacking energy: -346.474 Base-Backbone interact. energy: -1.097 local terms energy: -378.926459 where: bonds (distance) C4'-P energy: -73.996 bonds (distance) P-C4' energy: -71.155 flat angles C4'-P-C4' energy: -74.244 flat angles P-C4'-P energy: -51.044 tors. eta vs tors. theta energy: -108.488 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -1443.692290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.692290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.492290 (E_RNA) where: Base-Base interactions energy: -832.948 where: short stacking energy: -346.208 Base-Backbone interact. energy: -1.845 local terms energy: -349.698401 where: bonds (distance) C4'-P energy: -59.262 bonds (distance) P-C4' energy: -69.856 flat angles C4'-P-C4' energy: -79.829 flat angles P-C4'-P energy: -44.378 tors. eta vs tors. theta energy: -96.374 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -1446.694865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.694865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.894865 (E_RNA) where: Base-Base interactions energy: -838.318 where: short stacking energy: -346.202 Base-Backbone interact. energy: -0.367 local terms energy: -354.209840 where: bonds (distance) C4'-P energy: -51.283 bonds (distance) P-C4' energy: -69.779 flat angles C4'-P-C4' energy: -76.208 flat angles P-C4'-P energy: -51.037 tors. eta vs tors. theta energy: -105.903 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -1388.644242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.644242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.444242 (E_RNA) where: Base-Base interactions energy: -794.948 where: short stacking energy: -321.411 Base-Backbone interact. energy: -2.131 local terms energy: -332.364866 where: bonds (distance) C4'-P energy: -53.228 bonds (distance) P-C4' energy: -66.553 flat angles C4'-P-C4' energy: -68.757 flat angles P-C4'-P energy: -51.343 tors. eta vs tors. theta energy: -92.484 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -1378.951144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.951144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.751144 (E_RNA) where: Base-Base interactions energy: -804.892 where: short stacking energy: -335.111 Base-Backbone interact. energy: -0.554 local terms energy: -314.304591 where: bonds (distance) C4'-P energy: -44.223 bonds (distance) P-C4' energy: -52.644 flat angles C4'-P-C4' energy: -61.104 flat angles P-C4'-P energy: -52.958 tors. eta vs tors. theta energy: -103.375 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -1355.838080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.838080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.238080 (E_RNA) where: Base-Base interactions energy: -783.821 where: short stacking energy: -333.132 Base-Backbone interact. energy: -0.131 local terms energy: -316.286512 where: bonds (distance) C4'-P energy: -63.591 bonds (distance) P-C4' energy: -55.169 flat angles C4'-P-C4' energy: -68.372 flat angles P-C4'-P energy: -31.891 tors. eta vs tors. theta energy: -97.263 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -1349.482291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.482291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.282291 (E_RNA) where: Base-Base interactions energy: -778.372 where: short stacking energy: -312.941 Base-Backbone interact. energy: -1.028 local terms energy: -319.882365 where: bonds (distance) C4'-P energy: -55.078 bonds (distance) P-C4' energy: -52.550 flat angles C4'-P-C4' energy: -80.406 flat angles P-C4'-P energy: -36.013 tors. eta vs tors. theta energy: -95.836 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -1264.429927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.429927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.429927 (E_RNA) where: Base-Base interactions energy: -746.410 where: short stacking energy: -302.442 Base-Backbone interact. energy: -0.070 local terms energy: -265.950223 where: bonds (distance) C4'-P energy: -34.915 bonds (distance) P-C4' energy: -39.881 flat angles C4'-P-C4' energy: -64.087 flat angles P-C4'-P energy: -34.681 tors. eta vs tors. theta energy: -92.386 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -1261.592549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.592549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.392549 (E_RNA) where: Base-Base interactions energy: -720.531 where: short stacking energy: -292.424 Base-Backbone interact. energy: 2.157 local terms energy: -293.017845 where: bonds (distance) C4'-P energy: -45.321 bonds (distance) P-C4' energy: -48.059 flat angles C4'-P-C4' energy: -69.510 flat angles P-C4'-P energy: -39.989 tors. eta vs tors. theta energy: -90.139 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1542.580226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.580226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.180226 (E_RNA) where: Base-Base interactions energy: -909.953 where: short stacking energy: -371.186 Base-Backbone interact. energy: -0.367 local terms energy: -374.860522 where: bonds (distance) C4'-P energy: -62.187 bonds (distance) P-C4' energy: -64.738 flat angles C4'-P-C4' energy: -85.044 flat angles P-C4'-P energy: -51.732 tors. eta vs tors. theta energy: -111.159 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1511.879003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.879003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.479003 (E_RNA) where: Base-Base interactions energy: -877.938 where: short stacking energy: -358.594 Base-Backbone interact. energy: -1.410 local terms energy: -375.130736 where: bonds (distance) C4'-P energy: -64.217 bonds (distance) P-C4' energy: -63.094 flat angles C4'-P-C4' energy: -78.984 flat angles P-C4'-P energy: -55.446 tors. eta vs tors. theta energy: -113.389 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -1455.450604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.450604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.050604 (E_RNA) where: Base-Base interactions energy: -839.905 where: short stacking energy: -342.356 Base-Backbone interact. energy: -0.623 local terms energy: -357.522819 where: bonds (distance) C4'-P energy: -60.595 bonds (distance) P-C4' energy: -59.068 flat angles C4'-P-C4' energy: -70.667 flat angles P-C4'-P energy: -56.667 tors. eta vs tors. theta energy: -110.525 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -1438.738431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.738431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.138431 (E_RNA) where: Base-Base interactions energy: -829.761 where: short stacking energy: -330.964 Base-Backbone interact. energy: -0.364 local terms energy: -353.013894 where: bonds (distance) C4'-P energy: -66.025 bonds (distance) P-C4' energy: -59.524 flat angles C4'-P-C4' energy: -71.055 flat angles P-C4'-P energy: -51.664 tors. eta vs tors. theta energy: -104.745 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -1401.482423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.482423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.482423 (E_RNA) where: Base-Base interactions energy: -805.980 where: short stacking energy: -311.310 Base-Backbone interact. energy: -1.870 local terms energy: -341.632552 where: bonds (distance) C4'-P energy: -63.704 bonds (distance) P-C4' energy: -67.866 flat angles C4'-P-C4' energy: -74.984 flat angles P-C4'-P energy: -40.768 tors. eta vs tors. theta energy: -94.311 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -1392.823579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.823579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.223579 (E_RNA) where: Base-Base interactions energy: -824.203 where: short stacking energy: -342.085 Base-Backbone interact. energy: -0.092 local terms energy: -312.928243 where: bonds (distance) C4'-P energy: -38.833 bonds (distance) P-C4' energy: -64.631 flat angles C4'-P-C4' energy: -57.942 flat angles P-C4'-P energy: -47.003 tors. eta vs tors. theta energy: -104.519 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -1354.108061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.108061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.108061 (E_RNA) where: Base-Base interactions energy: -791.056 where: short stacking energy: -319.515 Base-Backbone interact. energy: -0.461 local terms energy: -310.591542 where: bonds (distance) C4'-P energy: -60.045 bonds (distance) P-C4' energy: -50.750 flat angles C4'-P-C4' energy: -56.025 flat angles P-C4'-P energy: -50.468 tors. eta vs tors. theta energy: -93.304 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -1336.344574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.344574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.744574 (E_RNA) where: Base-Base interactions energy: -767.232 where: short stacking energy: -309.349 Base-Backbone interact. energy: -0.330 local terms energy: -313.182318 where: bonds (distance) C4'-P energy: -45.233 bonds (distance) P-C4' energy: -56.119 flat angles C4'-P-C4' energy: -73.135 flat angles P-C4'-P energy: -41.804 tors. eta vs tors. theta energy: -96.892 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -1270.483738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.483738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.083738 (E_RNA) where: Base-Base interactions energy: -738.753 where: short stacking energy: -293.256 Base-Backbone interact. energy: 0.657 local terms energy: -283.988351 where: bonds (distance) C4'-P energy: -52.707 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -59.107 flat angles P-C4'-P energy: -37.004 tors. eta vs tors. theta energy: -91.301 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -1262.948436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.948436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.948436 (E_RNA) where: Base-Base interactions energy: -708.406 where: short stacking energy: -283.632 Base-Backbone interact. energy: -1.461 local terms energy: -301.081308 where: bonds (distance) C4'-P energy: -60.998 bonds (distance) P-C4' energy: -57.568 flat angles C4'-P-C4' energy: -52.750 flat angles P-C4'-P energy: -40.504 tors. eta vs tors. theta energy: -89.261 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1518.704849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.704849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.304849 (E_RNA) where: Base-Base interactions energy: -883.643 where: short stacking energy: -359.720 Base-Backbone interact. energy: -0.983 local terms energy: -376.678377 where: bonds (distance) C4'-P energy: -64.444 bonds (distance) P-C4' energy: -70.652 flat angles C4'-P-C4' energy: -85.824 flat angles P-C4'-P energy: -48.917 tors. eta vs tors. theta energy: -106.841 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1512.297009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.297009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.697009 (E_RNA) where: Base-Base interactions energy: -873.827 where: short stacking energy: -363.263 Base-Backbone interact. energy: -0.505 local terms energy: -382.364625 where: bonds (distance) C4'-P energy: -66.433 bonds (distance) P-C4' energy: -62.835 flat angles C4'-P-C4' energy: -82.052 flat angles P-C4'-P energy: -59.096 tors. eta vs tors. theta energy: -111.949 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -1453.890685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.890685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.090685 (E_RNA) where: Base-Base interactions energy: -816.372 where: short stacking energy: -334.986 Base-Backbone interact. energy: 1.001 local terms energy: -384.720549 where: bonds (distance) C4'-P energy: -72.910 bonds (distance) P-C4' energy: -68.544 flat angles C4'-P-C4' energy: -77.565 flat angles P-C4'-P energy: -54.253 tors. eta vs tors. theta energy: -111.449 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -1429.520940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.520940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.120940 (E_RNA) where: Base-Base interactions energy: -810.957 where: short stacking energy: -315.460 Base-Backbone interact. energy: 0.342 local terms energy: -361.506803 where: bonds (distance) C4'-P energy: -63.425 bonds (distance) P-C4' energy: -65.934 flat angles C4'-P-C4' energy: -78.204 flat angles P-C4'-P energy: -56.119 tors. eta vs tors. theta energy: -97.824 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -1410.690124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.690124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.490124 (E_RNA) where: Base-Base interactions energy: -823.865 where: short stacking energy: -338.082 Base-Backbone interact. energy: -0.457 local terms energy: -336.168046 where: bonds (distance) C4'-P energy: -63.613 bonds (distance) P-C4' energy: -55.978 flat angles C4'-P-C4' energy: -75.812 flat angles P-C4'-P energy: -46.289 tors. eta vs tors. theta energy: -94.476 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -1367.479235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.479235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.479235 (E_RNA) where: Base-Base interactions energy: -780.962 where: short stacking energy: -318.215 Base-Backbone interact. energy: -1.440 local terms energy: -333.077381 where: bonds (distance) C4'-P energy: -57.782 bonds (distance) P-C4' energy: -63.015 flat angles C4'-P-C4' energy: -73.026 flat angles P-C4'-P energy: -46.341 tors. eta vs tors. theta energy: -92.915 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -1384.073851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.073851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.673851 (E_RNA) where: Base-Base interactions energy: -800.961 where: short stacking energy: -328.098 Base-Backbone interact. energy: -0.447 local terms energy: -334.265337 where: bonds (distance) C4'-P energy: -50.076 bonds (distance) P-C4' energy: -57.153 flat angles C4'-P-C4' energy: -76.632 flat angles P-C4'-P energy: -48.334 tors. eta vs tors. theta energy: -102.070 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -1306.345082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.345082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.945082 (E_RNA) where: Base-Base interactions energy: -739.048 where: short stacking energy: -317.406 Base-Backbone interact. energy: -1.567 local terms energy: -317.329995 where: bonds (distance) C4'-P energy: -59.289 bonds (distance) P-C4' energy: -53.444 flat angles C4'-P-C4' energy: -68.016 flat angles P-C4'-P energy: -49.513 tors. eta vs tors. theta energy: -87.068 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -1305.121043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.121043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.921043 (E_RNA) where: Base-Base interactions energy: -743.064 where: short stacking energy: -309.237 Base-Backbone interact. energy: -0.170 local terms energy: -320.686847 where: bonds (distance) C4'-P energy: -61.875 bonds (distance) P-C4' energy: -62.126 flat angles C4'-P-C4' energy: -60.186 flat angles P-C4'-P energy: -45.167 tors. eta vs tors. theta energy: -91.334 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -1242.683642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.683642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.483642 (E_RNA) where: Base-Base interactions energy: -729.711 where: short stacking energy: -283.519 Base-Backbone interact. energy: 0.158 local terms energy: -262.931302 where: bonds (distance) C4'-P energy: -55.532 bonds (distance) P-C4' energy: -37.811 flat angles C4'-P-C4' energy: -61.358 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -84.051 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1530.787617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.787617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.387617 (E_RNA) where: Base-Base interactions energy: -901.811 where: short stacking energy: -352.458 Base-Backbone interact. energy: -1.755 local terms energy: -369.822318 where: bonds (distance) C4'-P energy: -66.939 bonds (distance) P-C4' energy: -66.774 flat angles C4'-P-C4' energy: -74.303 flat angles P-C4'-P energy: -56.090 tors. eta vs tors. theta energy: -105.717 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1500.236218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.236218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.836218 (E_RNA) where: Base-Base interactions energy: -883.474 where: short stacking energy: -363.374 Base-Backbone interact. energy: 0.429 local terms energy: -359.790511 where: bonds (distance) C4'-P energy: -61.151 bonds (distance) P-C4' energy: -56.568 flat angles C4'-P-C4' energy: -78.059 flat angles P-C4'-P energy: -59.149 tors. eta vs tors. theta energy: -104.865 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -1462.753383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.753383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.153383 (E_RNA) where: Base-Base interactions energy: -872.756 where: short stacking energy: -352.909 Base-Backbone interact. energy: 2.437 local terms energy: -336.835125 where: bonds (distance) C4'-P energy: -61.084 bonds (distance) P-C4' energy: -56.838 flat angles C4'-P-C4' energy: -74.833 flat angles P-C4'-P energy: -43.719 tors. eta vs tors. theta energy: -100.361 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -1441.697478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.697478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.697478 (E_RNA) where: Base-Base interactions energy: -852.353 where: short stacking energy: -369.568 Base-Backbone interact. energy: -0.294 local terms energy: -337.050393 where: bonds (distance) C4'-P energy: -54.644 bonds (distance) P-C4' energy: -55.583 flat angles C4'-P-C4' energy: -75.940 flat angles P-C4'-P energy: -42.267 tors. eta vs tors. theta energy: -108.617 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -1397.094736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.094736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.694736 (E_RNA) where: Base-Base interactions energy: -783.465 where: short stacking energy: -320.645 Base-Backbone interact. energy: -1.324 local terms energy: -354.905647 where: bonds (distance) C4'-P energy: -59.856 bonds (distance) P-C4' energy: -68.746 flat angles C4'-P-C4' energy: -70.001 flat angles P-C4'-P energy: -54.709 tors. eta vs tors. theta energy: -101.594 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -1388.194773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.194773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.194773 (E_RNA) where: Base-Base interactions energy: -799.937 where: short stacking energy: -328.863 Base-Backbone interact. energy: -1.147 local terms energy: -335.110201 where: bonds (distance) C4'-P energy: -59.077 bonds (distance) P-C4' energy: -65.640 flat angles C4'-P-C4' energy: -70.555 flat angles P-C4'-P energy: -43.822 tors. eta vs tors. theta energy: -96.016 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -1362.751100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.751100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.951100 (E_RNA) where: Base-Base interactions energy: -792.278 where: short stacking energy: -298.636 Base-Backbone interact. energy: -0.648 local terms energy: -316.025254 where: bonds (distance) C4'-P energy: -66.834 bonds (distance) P-C4' energy: -59.938 flat angles C4'-P-C4' energy: -62.115 flat angles P-C4'-P energy: -41.163 tors. eta vs tors. theta energy: -85.974 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -1321.125025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.125025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.925025 (E_RNA) where: Base-Base interactions energy: -747.668 where: short stacking energy: -304.296 Base-Backbone interact. energy: -1.339 local terms energy: -321.917817 where: bonds (distance) C4'-P energy: -57.404 bonds (distance) P-C4' energy: -58.123 flat angles C4'-P-C4' energy: -66.596 flat angles P-C4'-P energy: -41.019 tors. eta vs tors. theta energy: -98.776 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -1295.087827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.087827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.687827 (E_RNA) where: Base-Base interactions energy: -737.353 where: short stacking energy: -293.459 Base-Backbone interact. energy: 0.763 local terms energy: -301.098193 where: bonds (distance) C4'-P energy: -57.590 bonds (distance) P-C4' energy: -35.549 flat angles C4'-P-C4' energy: -72.135 flat angles P-C4'-P energy: -46.013 tors. eta vs tors. theta energy: -89.812 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -1231.577726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.577726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.377726 (E_RNA) where: Base-Base interactions energy: -701.417 where: short stacking energy: -276.239 Base-Backbone interact. energy: -0.921 local terms energy: -279.039243 where: bonds (distance) C4'-P energy: -43.453 bonds (distance) P-C4' energy: -49.904 flat angles C4'-P-C4' energy: -62.022 flat angles P-C4'-P energy: -42.944 tors. eta vs tors. theta energy: -80.716 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1528.629546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.629546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.029546 (E_RNA) where: Base-Base interactions energy: -901.069 where: short stacking energy: -373.480 Base-Backbone interact. energy: -1.385 local terms energy: -370.575109 where: bonds (distance) C4'-P energy: -67.683 bonds (distance) P-C4' energy: -60.651 flat angles C4'-P-C4' energy: -80.843 flat angles P-C4'-P energy: -51.903 tors. eta vs tors. theta energy: -109.495 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1502.402843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.402843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.802843 (E_RNA) where: Base-Base interactions energy: -891.855 where: short stacking energy: -360.849 Base-Backbone interact. energy: -1.417 local terms energy: -353.530000 where: bonds (distance) C4'-P energy: -62.177 bonds (distance) P-C4' energy: -66.395 flat angles C4'-P-C4' energy: -69.906 flat angles P-C4'-P energy: -47.995 tors. eta vs tors. theta energy: -107.058 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -1447.919988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.919988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.119988 (E_RNA) where: Base-Base interactions energy: -833.402 where: short stacking energy: -342.903 Base-Backbone interact. energy: -0.250 local terms energy: -360.468491 where: bonds (distance) C4'-P energy: -58.191 bonds (distance) P-C4' energy: -69.827 flat angles C4'-P-C4' energy: -75.059 flat angles P-C4'-P energy: -53.384 tors. eta vs tors. theta energy: -104.007 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -1443.248262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.248262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.248262 (E_RNA) where: Base-Base interactions energy: -840.652 where: short stacking energy: -348.175 Base-Backbone interact. energy: -1.531 local terms energy: -349.064890 where: bonds (distance) C4'-P energy: -59.007 bonds (distance) P-C4' energy: -58.096 flat angles C4'-P-C4' energy: -75.028 flat angles P-C4'-P energy: -53.841 tors. eta vs tors. theta energy: -103.093 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -1401.847288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.847288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.447288 (E_RNA) where: Base-Base interactions energy: -803.279 where: short stacking energy: -321.813 Base-Backbone interact. energy: -0.343 local terms energy: -349.825070 where: bonds (distance) C4'-P energy: -60.555 bonds (distance) P-C4' energy: -63.341 flat angles C4'-P-C4' energy: -79.919 flat angles P-C4'-P energy: -51.372 tors. eta vs tors. theta energy: -94.638 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -1364.524200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.524200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.724200 (E_RNA) where: Base-Base interactions energy: -782.835 where: short stacking energy: -325.919 Base-Backbone interact. energy: -0.425 local terms energy: -327.463847 where: bonds (distance) C4'-P energy: -54.190 bonds (distance) P-C4' energy: -56.522 flat angles C4'-P-C4' energy: -79.218 flat angles P-C4'-P energy: -41.924 tors. eta vs tors. theta energy: -95.610 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -1348.618501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.618501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.618501 (E_RNA) where: Base-Base interactions energy: -774.379 where: short stacking energy: -330.356 Base-Backbone interact. energy: -0.410 local terms energy: -321.829084 where: bonds (distance) C4'-P energy: -56.807 bonds (distance) P-C4' energy: -54.510 flat angles C4'-P-C4' energy: -74.149 flat angles P-C4'-P energy: -47.928 tors. eta vs tors. theta energy: -88.435 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -1294.815497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.815497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.615497 (E_RNA) where: Base-Base interactions energy: -747.477 where: short stacking energy: -301.931 Base-Backbone interact. energy: 0.605 local terms energy: -297.744371 where: bonds (distance) C4'-P energy: -57.256 bonds (distance) P-C4' energy: -41.834 flat angles C4'-P-C4' energy: -63.862 flat angles P-C4'-P energy: -45.105 tors. eta vs tors. theta energy: -89.687 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -1226.087123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.087123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.087123 (E_RNA) where: Base-Base interactions energy: -710.571 where: short stacking energy: -286.439 Base-Backbone interact. energy: 1.404 local terms energy: -264.919885 where: bonds (distance) C4'-P energy: -62.959 bonds (distance) P-C4' energy: -53.076 flat angles C4'-P-C4' energy: -54.902 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -66.782 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -1246.133178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.133178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.533178 (E_RNA) where: Base-Base interactions energy: -715.518 where: short stacking energy: -282.411 Base-Backbone interact. energy: -0.713 local terms energy: -283.302250 where: bonds (distance) C4'-P energy: -53.791 bonds (distance) P-C4' energy: -56.163 flat angles C4'-P-C4' energy: -62.412 flat angles P-C4'-P energy: -30.672 tors. eta vs tors. theta energy: -80.265 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1506.539642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.539642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.939642 (E_RNA) where: Base-Base interactions energy: -863.755 where: short stacking energy: -354.868 Base-Backbone interact. energy: -0.611 local terms energy: -386.573141 where: bonds (distance) C4'-P energy: -73.509 bonds (distance) P-C4' energy: -70.068 flat angles C4'-P-C4' energy: -73.929 flat angles P-C4'-P energy: -58.917 tors. eta vs tors. theta energy: -110.151 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1466.887240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.887240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.687240 (E_RNA) where: Base-Base interactions energy: -837.927 where: short stacking energy: -341.842 Base-Backbone interact. energy: 1.387 local terms energy: -371.147035 where: bonds (distance) C4'-P energy: -64.967 bonds (distance) P-C4' energy: -70.879 flat angles C4'-P-C4' energy: -67.612 flat angles P-C4'-P energy: -54.732 tors. eta vs tors. theta energy: -112.958 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -1484.437817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.437817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.037817 (E_RNA) where: Base-Base interactions energy: -885.523 where: short stacking energy: -359.280 Base-Backbone interact. energy: -1.918 local terms energy: -339.597263 where: bonds (distance) C4'-P energy: -45.930 bonds (distance) P-C4' energy: -63.674 flat angles C4'-P-C4' energy: -73.683 flat angles P-C4'-P energy: -49.252 tors. eta vs tors. theta energy: -107.059 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -1440.569042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.569042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.969042 (E_RNA) where: Base-Base interactions energy: -818.442 where: short stacking energy: -342.189 Base-Backbone interact. energy: -2.116 local terms energy: -364.411533 where: bonds (distance) C4'-P energy: -64.103 bonds (distance) P-C4' energy: -66.360 flat angles C4'-P-C4' energy: -81.626 flat angles P-C4'-P energy: -43.060 tors. eta vs tors. theta energy: -109.263 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -1421.825587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.825587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.825587 (E_RNA) where: Base-Base interactions energy: -816.267 where: short stacking energy: -335.350 Base-Backbone interact. energy: -0.559 local terms energy: -352.999843 where: bonds (distance) C4'-P energy: -54.528 bonds (distance) P-C4' energy: -74.379 flat angles C4'-P-C4' energy: -78.061 flat angles P-C4'-P energy: -49.464 tors. eta vs tors. theta energy: -96.568 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -1364.765106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.765106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.965106 (E_RNA) where: Base-Base interactions energy: -799.424 where: short stacking energy: -321.399 Base-Backbone interact. energy: -0.949 local terms energy: -310.592546 where: bonds (distance) C4'-P energy: -51.025 bonds (distance) P-C4' energy: -48.016 flat angles C4'-P-C4' energy: -70.578 flat angles P-C4'-P energy: -41.199 tors. eta vs tors. theta energy: -99.774 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -1324.250468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.250468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.050468 (E_RNA) where: Base-Base interactions energy: -749.257 where: short stacking energy: -302.693 Base-Backbone interact. energy: -2.949 local terms energy: -321.844689 where: bonds (distance) C4'-P energy: -60.110 bonds (distance) P-C4' energy: -57.999 flat angles C4'-P-C4' energy: -64.413 flat angles P-C4'-P energy: -53.451 tors. eta vs tors. theta energy: -85.871 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -1309.250474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.250474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.050474 (E_RNA) where: Base-Base interactions energy: -755.724 where: short stacking energy: -313.482 Base-Backbone interact. energy: 0.735 local terms energy: -304.061290 where: bonds (distance) C4'-P energy: -66.998 bonds (distance) P-C4' energy: -46.697 flat angles C4'-P-C4' energy: -66.712 flat angles P-C4'-P energy: -41.428 tors. eta vs tors. theta energy: -82.227 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -1244.476238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.476238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.276238 (E_RNA) where: Base-Base interactions energy: -734.394 where: short stacking energy: -290.517 Base-Backbone interact. energy: -3.126 local terms energy: -256.756865 where: bonds (distance) C4'-P energy: -44.531 bonds (distance) P-C4' energy: -38.475 flat angles C4'-P-C4' energy: -59.167 flat angles P-C4'-P energy: -36.989 tors. eta vs tors. theta energy: -77.594 Dist. restrs. and SS energy: -250.200 (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: 6 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -1231.129061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.129061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.529061 (E_RNA) where: Base-Base interactions energy: -693.036 where: short stacking energy: -268.856 Base-Backbone interact. energy: 1.523 local terms energy: -293.015913 where: bonds (distance) C4'-P energy: -57.019 bonds (distance) P-C4' energy: -58.278 flat angles C4'-P-C4' energy: -67.724 flat angles P-C4'-P energy: -35.283 tors. eta vs tors. theta energy: -74.713 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1512.792262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.792262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.192262 (E_RNA) where: Base-Base interactions energy: -871.891 where: short stacking energy: -356.473 Base-Backbone interact. energy: -0.725 local terms energy: -384.575952 where: bonds (distance) C4'-P energy: -70.534 bonds (distance) P-C4' energy: -72.542 flat angles C4'-P-C4' energy: -81.996 flat angles P-C4'-P energy: -59.838 tors. eta vs tors. theta energy: -99.666 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1483.848278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.848278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.448278 (E_RNA) where: Base-Base interactions energy: -842.351 where: short stacking energy: -342.672 Base-Backbone interact. energy: -0.752 local terms energy: -383.344865 where: bonds (distance) C4'-P energy: -61.061 bonds (distance) P-C4' energy: -77.992 flat angles C4'-P-C4' energy: -83.877 flat angles P-C4'-P energy: -49.151 tors. eta vs tors. theta energy: -111.264 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -1499.654340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.654340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.854340 (E_RNA) where: Base-Base interactions energy: -875.240 where: short stacking energy: -358.657 Base-Backbone interact. energy: 1.251 local terms energy: -371.865116 where: bonds (distance) C4'-P energy: -65.522 bonds (distance) P-C4' energy: -67.144 flat angles C4'-P-C4' energy: -76.446 flat angles P-C4'-P energy: -54.520 tors. eta vs tors. theta energy: -108.234 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -1431.107855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.107855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.107855 (E_RNA) where: Base-Base interactions energy: -843.919 where: short stacking energy: -352.710 Base-Backbone interact. energy: 1.750 local terms energy: -336.938904 where: bonds (distance) C4'-P energy: -61.466 bonds (distance) P-C4' energy: -48.697 flat angles C4'-P-C4' energy: -69.337 flat angles P-C4'-P energy: -52.390 tors. eta vs tors. theta energy: -105.048 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -1417.890269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.890269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.290269 (E_RNA) where: Base-Base interactions energy: -808.273 where: short stacking energy: -329.282 Base-Backbone interact. energy: -1.377 local terms energy: -352.640853 where: bonds (distance) C4'-P energy: -67.892 bonds (distance) P-C4' energy: -63.595 flat angles C4'-P-C4' energy: -74.142 flat angles P-C4'-P energy: -50.673 tors. eta vs tors. theta energy: -96.339 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -1399.504706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.504706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.904706 (E_RNA) where: Base-Base interactions energy: -792.845 where: short stacking energy: -331.773 Base-Backbone interact. energy: 0.282 local terms energy: -351.341762 where: bonds (distance) C4'-P energy: -56.555 bonds (distance) P-C4' energy: -60.949 flat angles C4'-P-C4' energy: -75.405 flat angles P-C4'-P energy: -57.001 tors. eta vs tors. theta energy: -101.431 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -1329.849513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.849513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.449513 (E_RNA) where: Base-Base interactions energy: -764.459 where: short stacking energy: -305.193 Base-Backbone interact. energy: -1.239 local terms energy: -315.751673 where: bonds (distance) C4'-P energy: -51.165 bonds (distance) P-C4' energy: -52.986 flat angles C4'-P-C4' energy: -71.809 flat angles P-C4'-P energy: -48.328 tors. eta vs tors. theta energy: -91.464 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -1290.954178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.954178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.754178 (E_RNA) where: Base-Base interactions energy: -715.800 where: short stacking energy: -280.480 Base-Backbone interact. energy: -1.275 local terms energy: -323.679533 where: bonds (distance) C4'-P energy: -53.761 bonds (distance) P-C4' energy: -61.586 flat angles C4'-P-C4' energy: -70.882 flat angles P-C4'-P energy: -51.109 tors. eta vs tors. theta energy: -86.343 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -1281.473864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.473864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.673864 (E_RNA) where: Base-Base interactions energy: -705.459 where: short stacking energy: -278.000 Base-Backbone interact. energy: -1.097 local terms energy: -321.118063 where: bonds (distance) C4'-P energy: -56.836 bonds (distance) P-C4' energy: -60.275 flat angles C4'-P-C4' energy: -63.366 flat angles P-C4'-P energy: -51.166 tors. eta vs tors. theta energy: -89.475 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -1237.189654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.189654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.589654 (E_RNA) where: Base-Base interactions energy: -729.690 where: short stacking energy: -291.883 Base-Backbone interact. energy: 0.509 local terms energy: -261.408107 where: bonds (distance) C4'-P energy: -34.876 bonds (distance) P-C4' energy: -51.393 flat angles C4'-P-C4' energy: -50.364 flat angles P-C4'-P energy: -47.482 tors. eta vs tors. theta energy: -77.293 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1519.457706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.457706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.657706 (E_RNA) where: Base-Base interactions energy: -892.023 where: short stacking energy: -354.992 Base-Backbone interact. energy: -1.909 local terms energy: -371.725543 where: bonds (distance) C4'-P energy: -68.117 bonds (distance) P-C4' energy: -68.874 flat angles C4'-P-C4' energy: -77.705 flat angles P-C4'-P energy: -50.225 tors. eta vs tors. theta energy: -106.805 Dist. restrs. and SS energy: -253.800 (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: 5 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1494.318597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.318597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.518597 (E_RNA) where: Base-Base interactions energy: -862.135 where: short stacking energy: -343.317 Base-Backbone interact. energy: -1.586 local terms energy: -376.797073 where: bonds (distance) C4'-P energy: -66.445 bonds (distance) P-C4' energy: -66.031 flat angles C4'-P-C4' energy: -74.842 flat angles P-C4'-P energy: -56.901 tors. eta vs tors. theta energy: -112.578 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -1476.635629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.635629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.835629 (E_RNA) where: Base-Base interactions energy: -834.864 where: short stacking energy: -352.499 Base-Backbone interact. energy: -1.463 local terms energy: -386.508301 where: bonds (distance) C4'-P energy: -71.739 bonds (distance) P-C4' energy: -73.516 flat angles C4'-P-C4' energy: -78.160 flat angles P-C4'-P energy: -49.666 tors. eta vs tors. theta energy: -113.427 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -1429.550914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.550914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.750914 (E_RNA) where: Base-Base interactions energy: -828.117 where: short stacking energy: -346.028 Base-Backbone interact. energy: -0.710 local terms energy: -346.923934 where: bonds (distance) C4'-P energy: -54.874 bonds (distance) P-C4' energy: -64.560 flat angles C4'-P-C4' energy: -76.722 flat angles P-C4'-P energy: -54.449 tors. eta vs tors. theta energy: -96.320 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -1429.747156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.747156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.547156 (E_RNA) where: Base-Base interactions energy: -831.372 where: short stacking energy: -339.945 Base-Backbone interact. energy: -0.362 local terms energy: -338.813483 where: bonds (distance) C4'-P energy: -53.268 bonds (distance) P-C4' energy: -53.283 flat angles C4'-P-C4' energy: -80.118 flat angles P-C4'-P energy: -48.536 tors. eta vs tors. theta energy: -103.609 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -1380.644250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.644250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.644250 (E_RNA) where: Base-Base interactions energy: -789.541 where: short stacking energy: -306.203 Base-Backbone interact. energy: -1.204 local terms energy: -337.899101 where: bonds (distance) C4'-P energy: -62.673 bonds (distance) P-C4' energy: -68.505 flat angles C4'-P-C4' energy: -73.811 flat angles P-C4'-P energy: -46.431 tors. eta vs tors. theta energy: -86.480 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -1334.401164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.401164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.401164 (E_RNA) where: Base-Base interactions energy: -775.303 where: short stacking energy: -325.036 Base-Backbone interact. energy: -1.339 local terms energy: -305.759433 where: bonds (distance) C4'-P energy: -52.866 bonds (distance) P-C4' energy: -51.587 flat angles C4'-P-C4' energy: -71.798 flat angles P-C4'-P energy: -41.944 tors. eta vs tors. theta energy: -87.564 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -1302.074002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.074002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.474002 (E_RNA) where: Base-Base interactions energy: -750.451 where: short stacking energy: -293.686 Base-Backbone interact. energy: 0.094 local terms energy: -305.116818 where: bonds (distance) C4'-P energy: -69.955 bonds (distance) P-C4' energy: -41.367 flat angles C4'-P-C4' energy: -59.532 flat angles P-C4'-P energy: -43.108 tors. eta vs tors. theta energy: -91.155 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -1249.949236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.949236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.549236 (E_RNA) where: Base-Base interactions energy: -723.129 where: short stacking energy: -291.363 Base-Backbone interact. energy: 0.370 local terms energy: -269.790453 where: bonds (distance) C4'-P energy: -63.555 bonds (distance) P-C4' energy: -54.217 flat angles C4'-P-C4' energy: -54.917 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -69.576 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -1243.140105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.140105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.940105 (E_RNA) where: Base-Base interactions energy: -702.974 where: short stacking energy: -271.164 Base-Backbone interact. energy: -1.205 local terms energy: -288.760712 where: bonds (distance) C4'-P energy: -54.246 bonds (distance) P-C4' energy: -47.631 flat angles C4'-P-C4' energy: -57.485 flat angles P-C4'-P energy: -48.777 tors. eta vs tors. theta energy: -80.621 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1515.458032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.458032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.258032 (E_RNA) where: Base-Base interactions energy: -899.266 where: short stacking energy: -365.416 Base-Backbone interact. energy: 1.894 local terms energy: -358.885920 where: bonds (distance) C4'-P energy: -60.665 bonds (distance) P-C4' energy: -57.624 flat angles C4'-P-C4' energy: -71.342 flat angles P-C4'-P energy: -59.242 tors. eta vs tors. theta energy: -110.013 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1482.183025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.183025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.583025 (E_RNA) where: Base-Base interactions energy: -877.835 where: short stacking energy: -361.165 Base-Backbone interact. energy: -0.278 local terms energy: -348.469503 where: bonds (distance) C4'-P energy: -64.678 bonds (distance) P-C4' energy: -61.812 flat angles C4'-P-C4' energy: -67.453 flat angles P-C4'-P energy: -50.239 tors. eta vs tors. theta energy: -104.288 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -1451.451315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.451315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.651315 (E_RNA) where: Base-Base interactions energy: -839.152 where: short stacking energy: -357.173 Base-Backbone interact. energy: -1.446 local terms energy: -357.054036 where: bonds (distance) C4'-P energy: -61.239 bonds (distance) P-C4' energy: -63.468 flat angles C4'-P-C4' energy: -74.668 flat angles P-C4'-P energy: -47.786 tors. eta vs tors. theta energy: -109.894 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -1447.092867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.092867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.292867 (E_RNA) where: Base-Base interactions energy: -842.168 where: short stacking energy: -352.354 Base-Backbone interact. energy: -0.051 local terms energy: -351.073683 where: bonds (distance) C4'-P energy: -63.411 bonds (distance) P-C4' energy: -60.863 flat angles C4'-P-C4' energy: -66.365 flat angles P-C4'-P energy: -50.967 tors. eta vs tors. theta energy: -109.467 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -1402.333206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.333206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.933206 (E_RNA) where: Base-Base interactions energy: -813.478 where: short stacking energy: -316.743 Base-Backbone interact. energy: -0.463 local terms energy: -330.991468 where: bonds (distance) C4'-P energy: -54.366 bonds (distance) P-C4' energy: -55.027 flat angles C4'-P-C4' energy: -77.783 flat angles P-C4'-P energy: -41.767 tors. eta vs tors. theta energy: -102.047 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -1397.495503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.495503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.895503 (E_RNA) where: Base-Base interactions energy: -822.895 where: short stacking energy: -337.712 Base-Backbone interact. energy: 0.718 local terms energy: -328.719325 where: bonds (distance) C4'-P energy: -47.532 bonds (distance) P-C4' energy: -54.207 flat angles C4'-P-C4' energy: -70.365 flat angles P-C4'-P energy: -51.807 tors. eta vs tors. theta energy: -104.808 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -1364.068778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.068778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.268778 (E_RNA) where: Base-Base interactions energy: -765.218 where: short stacking energy: -316.551 Base-Backbone interact. energy: -1.273 local terms energy: -343.777811 where: bonds (distance) C4'-P energy: -64.188 bonds (distance) P-C4' energy: -54.199 flat angles C4'-P-C4' energy: -73.794 flat angles P-C4'-P energy: -54.998 tors. eta vs tors. theta energy: -96.599 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -1318.045921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.045921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.245921 (E_RNA) where: Base-Base interactions energy: -752.489 where: short stacking energy: -304.424 Base-Backbone interact. energy: 0.996 local terms energy: -312.752841 where: bonds (distance) C4'-P energy: -51.524 bonds (distance) P-C4' energy: -66.732 flat angles C4'-P-C4' energy: -65.567 flat angles P-C4'-P energy: -41.071 tors. eta vs tors. theta energy: -87.858 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -1287.416083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.416083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.016083 (E_RNA) where: Base-Base interactions energy: -744.713 where: short stacking energy: -293.411 Base-Backbone interact. energy: -0.200 local terms energy: -294.102549 where: bonds (distance) C4'-P energy: -48.465 bonds (distance) P-C4' energy: -55.979 flat angles C4'-P-C4' energy: -70.034 flat angles P-C4'-P energy: -38.483 tors. eta vs tors. theta energy: -81.142 Dist. restrs. and SS energy: -248.400 (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: 6 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -1229.123281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.123281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.923281 (E_RNA) where: Base-Base interactions energy: -715.152 where: short stacking energy: -281.812 Base-Backbone interact. energy: -0.886 local terms energy: -262.885615 where: bonds (distance) C4'-P energy: -41.958 bonds (distance) P-C4' energy: -46.281 flat angles C4'-P-C4' energy: -54.595 flat angles P-C4'-P energy: -41.202 tors. eta vs tors. theta energy: -78.850 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1508.916468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.916468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.116468 (E_RNA) where: Base-Base interactions energy: -882.607 where: short stacking energy: -359.242 Base-Backbone interact. energy: 2.495 local terms energy: -375.005339 where: bonds (distance) C4'-P energy: -66.240 bonds (distance) P-C4' energy: -74.049 flat angles C4'-P-C4' energy: -75.741 flat angles P-C4'-P energy: -56.338 tors. eta vs tors. theta energy: -102.637 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1488.972184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.972184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.572184 (E_RNA) where: Base-Base interactions energy: -867.386 where: short stacking energy: -360.918 Base-Backbone interact. energy: -0.190 local terms energy: -363.995942 where: bonds (distance) C4'-P energy: -65.073 bonds (distance) P-C4' energy: -68.576 flat angles C4'-P-C4' energy: -78.842 flat angles P-C4'-P energy: -49.439 tors. eta vs tors. theta energy: -102.066 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -1464.875506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.875506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.075506 (E_RNA) where: Base-Base interactions energy: -851.279 where: short stacking energy: -342.434 Base-Backbone interact. energy: -0.904 local terms energy: -358.892819 where: bonds (distance) C4'-P energy: -61.406 bonds (distance) P-C4' energy: -52.075 flat angles C4'-P-C4' energy: -78.661 flat angles P-C4'-P energy: -60.452 tors. eta vs tors. theta energy: -106.299 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -1442.671520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.671520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.271520 (E_RNA) where: Base-Base interactions energy: -833.007 where: short stacking energy: -343.765 Base-Backbone interact. energy: 0.757 local terms energy: -353.021404 where: bonds (distance) C4'-P energy: -63.079 bonds (distance) P-C4' energy: -67.183 flat angles C4'-P-C4' energy: -71.138 flat angles P-C4'-P energy: -53.565 tors. eta vs tors. theta energy: -98.056 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -1436.119676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.119676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.119676 (E_RNA) where: Base-Base interactions energy: -824.028 where: short stacking energy: -347.622 Base-Backbone interact. energy: -0.331 local terms energy: -359.761233 where: bonds (distance) C4'-P energy: -66.961 bonds (distance) P-C4' energy: -61.724 flat angles C4'-P-C4' energy: -74.521 flat angles P-C4'-P energy: -48.902 tors. eta vs tors. theta energy: -107.652 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -1388.341957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.341957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.941957 (E_RNA) where: Base-Base interactions energy: -814.480 where: short stacking energy: -326.323 Base-Backbone interact. energy: -1.354 local terms energy: -315.107284 where: bonds (distance) C4'-P energy: -63.004 bonds (distance) P-C4' energy: -54.982 flat angles C4'-P-C4' energy: -60.155 flat angles P-C4'-P energy: -37.657 tors. eta vs tors. theta energy: -99.308 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -1336.170757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.170757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.370757 (E_RNA) where: Base-Base interactions energy: -765.971 where: short stacking energy: -304.272 Base-Backbone interact. energy: -1.559 local terms energy: -314.840694 where: bonds (distance) C4'-P energy: -58.769 bonds (distance) P-C4' energy: -54.410 flat angles C4'-P-C4' energy: -70.324 flat angles P-C4'-P energy: -47.161 tors. eta vs tors. theta energy: -84.177 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -1292.750326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.750326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.150326 (E_RNA) where: Base-Base interactions energy: -744.347 where: short stacking energy: -295.452 Base-Backbone interact. energy: 0.666 local terms energy: -293.469567 where: bonds (distance) C4'-P energy: -49.507 bonds (distance) P-C4' energy: -49.356 flat angles C4'-P-C4' energy: -75.647 flat angles P-C4'-P energy: -33.282 tors. eta vs tors. theta energy: -85.678 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -1266.164466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.164466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.964466 (E_RNA) where: Base-Base interactions energy: -736.232 where: short stacking energy: -270.712 Base-Backbone interact. energy: 1.336 local terms energy: -281.068770 where: bonds (distance) C4'-P energy: -51.905 bonds (distance) P-C4' energy: -49.836 flat angles C4'-P-C4' energy: -67.539 flat angles P-C4'-P energy: -42.335 tors. eta vs tors. theta energy: -69.453 Dist. restrs. and SS energy: -250.200 (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: 6 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -1225.429024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.429024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.029024 (E_RNA) where: Base-Base interactions energy: -698.401 where: short stacking energy: -277.068 Base-Backbone interact. energy: -0.361 local terms energy: -278.266867 where: bonds (distance) C4'-P energy: -48.853 bonds (distance) P-C4' energy: -56.277 flat angles C4'-P-C4' energy: -54.059 flat angles P-C4'-P energy: -40.593 tors. eta vs tors. theta energy: -78.484 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1511.916696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.916696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.716696 (E_RNA) where: Base-Base interactions energy: -867.186 where: short stacking energy: -366.586 Base-Backbone interact. energy: -0.697 local terms energy: -384.834157 where: bonds (distance) C4'-P energy: -67.337 bonds (distance) P-C4' energy: -61.418 flat angles C4'-P-C4' energy: -86.026 flat angles P-C4'-P energy: -59.310 tors. eta vs tors. theta energy: -110.743 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1503.119863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.119863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.919863 (E_RNA) where: Base-Base interactions energy: -862.519 where: short stacking energy: -367.112 Base-Backbone interact. energy: 0.307 local terms energy: -381.707872 where: bonds (distance) C4'-P energy: -67.448 bonds (distance) P-C4' energy: -69.324 flat angles C4'-P-C4' energy: -82.487 flat angles P-C4'-P energy: -55.736 tors. eta vs tors. theta energy: -106.714 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -1459.410141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.410141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.610141 (E_RNA) where: Base-Base interactions energy: -850.784 where: short stacking energy: -342.642 Base-Backbone interact. energy: -1.033 local terms energy: -353.792583 where: bonds (distance) C4'-P energy: -60.509 bonds (distance) P-C4' energy: -61.076 flat angles C4'-P-C4' energy: -75.147 flat angles P-C4'-P energy: -52.224 tors. eta vs tors. theta energy: -104.836 Dist. restrs. and SS energy: -253.800 (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: 5 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -1430.016972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.016972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.216972 (E_RNA) where: Base-Base interactions energy: -825.692 where: short stacking energy: -344.653 Base-Backbone interact. energy: 1.121 local terms energy: -351.646605 where: bonds (distance) C4'-P energy: -70.905 bonds (distance) P-C4' energy: -55.516 flat angles C4'-P-C4' energy: -68.865 flat angles P-C4'-P energy: -49.616 tors. eta vs tors. theta energy: -106.745 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -1417.466629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.466629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.066629 (E_RNA) where: Base-Base interactions energy: -827.887 where: short stacking energy: -347.575 Base-Backbone interact. energy: -1.097 local terms energy: -331.082230 where: bonds (distance) C4'-P energy: -56.609 bonds (distance) P-C4' energy: -67.184 flat angles C4'-P-C4' energy: -67.653 flat angles P-C4'-P energy: -41.392 tors. eta vs tors. theta energy: -98.244 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -1389.351781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.351781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.751781 (E_RNA) where: Base-Base interactions energy: -804.414 where: short stacking energy: -338.774 Base-Backbone interact. energy: -1.508 local terms energy: -327.830255 where: bonds (distance) C4'-P energy: -47.974 bonds (distance) P-C4' energy: -52.259 flat angles C4'-P-C4' energy: -71.091 flat angles P-C4'-P energy: -48.266 tors. eta vs tors. theta energy: -108.240 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -1348.345225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.345225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.945225 (E_RNA) where: Base-Base interactions energy: -773.387 where: short stacking energy: -316.320 Base-Backbone interact. energy: 0.117 local terms energy: -326.675321 where: bonds (distance) C4'-P energy: -55.552 bonds (distance) P-C4' energy: -67.902 flat angles C4'-P-C4' energy: -71.810 flat angles P-C4'-P energy: -39.749 tors. eta vs tors. theta energy: -91.662 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -1293.307224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.307224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.307224 (E_RNA) where: Base-Base interactions energy: -736.868 where: short stacking energy: -291.123 Base-Backbone interact. energy: 0.798 local terms energy: -305.237340 where: bonds (distance) C4'-P energy: -54.671 bonds (distance) P-C4' energy: -63.215 flat angles C4'-P-C4' energy: -66.976 flat angles P-C4'-P energy: -38.740 tors. eta vs tors. theta energy: -81.635 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -1289.466699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.466699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.866699 (E_RNA) where: Base-Base interactions energy: -724.846 where: short stacking energy: -275.875 Base-Backbone interact. energy: -1.656 local terms energy: -316.364632 where: bonds (distance) C4'-P energy: -55.505 bonds (distance) P-C4' energy: -65.577 flat angles C4'-P-C4' energy: -68.963 flat angles P-C4'-P energy: -49.176 tors. eta vs tors. theta energy: -77.144 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -1233.936534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.936534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.336534 (E_RNA) where: Base-Base interactions energy: -688.401 where: short stacking energy: -258.258 Base-Backbone interact. energy: -1.715 local terms energy: -297.220399 where: bonds (distance) C4'-P energy: -63.974 bonds (distance) P-C4' energy: -54.418 flat angles C4'-P-C4' energy: -65.796 flat angles P-C4'-P energy: -37.933 tors. eta vs tors. theta energy: -75.098 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1513.570435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.570435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.770435 (E_RNA) where: Base-Base interactions energy: -882.454 where: short stacking energy: -374.562 Base-Backbone interact. energy: -0.071 local terms energy: -377.245463 where: bonds (distance) C4'-P energy: -70.805 bonds (distance) P-C4' energy: -65.941 flat angles C4'-P-C4' energy: -82.110 flat angles P-C4'-P energy: -53.726 tors. eta vs tors. theta energy: -104.664 Dist. restrs. and SS energy: -253.800 (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: 165 Temperature: 0.950000 Total energy: -1502.039049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.039049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.439049 (E_RNA) where: Base-Base interactions energy: -887.887 where: short stacking energy: -362.233 Base-Backbone interact. energy: 0.624 local terms energy: -359.176725 where: bonds (distance) C4'-P energy: -62.732 bonds (distance) P-C4' energy: -64.026 flat angles C4'-P-C4' energy: -76.302 flat angles P-C4'-P energy: -49.643 tors. eta vs tors. theta energy: -106.474 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -1487.741540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.741540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.741540 (E_RNA) where: Base-Base interactions energy: -875.205 where: short stacking energy: -369.811 Base-Backbone interact. energy: -1.013 local terms energy: -359.523702 where: bonds (distance) C4'-P energy: -60.510 bonds (distance) P-C4' energy: -57.749 flat angles C4'-P-C4' energy: -80.118 flat angles P-C4'-P energy: -48.923 tors. eta vs tors. theta energy: -112.223 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -1441.046866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.046866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.646866 (E_RNA) where: Base-Base interactions energy: -839.106 where: short stacking energy: -351.456 Base-Backbone interact. energy: -0.852 local terms energy: -343.688119 where: bonds (distance) C4'-P energy: -56.118 bonds (distance) P-C4' energy: -66.481 flat angles C4'-P-C4' energy: -73.438 flat angles P-C4'-P energy: -49.298 tors. eta vs tors. theta energy: -98.353 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -1416.084599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.084599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.084599 (E_RNA) where: Base-Base interactions energy: -823.358 where: short stacking energy: -354.222 Base-Backbone interact. energy: -3.482 local terms energy: -337.245080 where: bonds (distance) C4'-P energy: -57.038 bonds (distance) P-C4' energy: -52.366 flat angles C4'-P-C4' energy: -70.298 flat angles P-C4'-P energy: -48.290 tors. eta vs tors. theta energy: -109.254 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -1347.960202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.960202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.960202 (E_RNA) where: Base-Base interactions energy: -782.297 where: short stacking energy: -315.587 Base-Backbone interact. energy: -2.349 local terms energy: -311.314328 where: bonds (distance) C4'-P energy: -54.531 bonds (distance) P-C4' energy: -63.469 flat angles C4'-P-C4' energy: -54.335 flat angles P-C4'-P energy: -49.441 tors. eta vs tors. theta energy: -89.538 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -1354.369714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.369714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.369714 (E_RNA) where: Base-Base interactions energy: -774.380 where: short stacking energy: -315.753 Base-Backbone interact. energy: -1.586 local terms energy: -326.403310 where: bonds (distance) C4'-P energy: -55.514 bonds (distance) P-C4' energy: -62.137 flat angles C4'-P-C4' energy: -70.079 flat angles P-C4'-P energy: -49.481 tors. eta vs tors. theta energy: -89.192 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -1285.107975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.107975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.707975 (E_RNA) where: Base-Base interactions energy: -720.721 where: short stacking energy: -285.844 Base-Backbone interact. energy: -0.626 local terms energy: -306.361166 where: bonds (distance) C4'-P energy: -61.885 bonds (distance) P-C4' energy: -59.012 flat angles C4'-P-C4' energy: -64.119 flat angles P-C4'-P energy: -44.297 tors. eta vs tors. theta energy: -77.048 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -1244.052040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.052040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.252040 (E_RNA) where: Base-Base interactions energy: -711.466 where: short stacking energy: -274.936 Base-Backbone interact. energy: 5.412 local terms energy: -284.198302 where: bonds (distance) C4'-P energy: -64.796 bonds (distance) P-C4' energy: -51.158 flat angles C4'-P-C4' energy: -63.466 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -77.170 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -1219.857037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.857037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.657037 (E_RNA) where: Base-Base interactions energy: -677.631 where: short stacking energy: -262.698 Base-Backbone interact. energy: -1.365 local terms energy: -290.661258 where: bonds (distance) C4'-P energy: -54.480 bonds (distance) P-C4' energy: -58.972 flat angles C4'-P-C4' energy: -65.172 flat angles P-C4'-P energy: -39.205 tors. eta vs tors. theta energy: -72.831 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1532.535044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.535044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.135044 (E_RNA) where: Base-Base interactions energy: -893.035 where: short stacking energy: -370.054 Base-Backbone interact. energy: -0.536 local terms energy: -381.563375 where: bonds (distance) C4'-P energy: -72.513 bonds (distance) P-C4' energy: -65.661 flat angles C4'-P-C4' energy: -77.812 flat angles P-C4'-P energy: -54.735 tors. eta vs tors. theta energy: -110.843 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1459.905832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.905832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.305832 (E_RNA) where: Base-Base interactions energy: -852.583 where: short stacking energy: -373.433 Base-Backbone interact. energy: -0.387 local terms energy: -351.335245 where: bonds (distance) C4'-P energy: -59.435 bonds (distance) P-C4' energy: -63.089 flat angles C4'-P-C4' energy: -79.904 flat angles P-C4'-P energy: -44.625 tors. eta vs tors. theta energy: -104.283 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -1463.283979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.283979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.083979 (E_RNA) where: Base-Base interactions energy: -858.084 where: short stacking energy: -345.744 Base-Backbone interact. energy: -0.949 local terms energy: -354.050652 where: bonds (distance) C4'-P energy: -60.172 bonds (distance) P-C4' energy: -62.932 flat angles C4'-P-C4' energy: -77.898 flat angles P-C4'-P energy: -51.030 tors. eta vs tors. theta energy: -102.019 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -1413.378525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.378525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.378525 (E_RNA) where: Base-Base interactions energy: -826.840 where: short stacking energy: -344.770 Base-Backbone interact. energy: -1.771 local terms energy: -332.766670 where: bonds (distance) C4'-P energy: -53.370 bonds (distance) P-C4' energy: -58.435 flat angles C4'-P-C4' energy: -67.658 flat angles P-C4'-P energy: -46.000 tors. eta vs tors. theta energy: -107.305 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -1377.203987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.203987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.803987 (E_RNA) where: Base-Base interactions energy: -795.520 where: short stacking energy: -315.250 Base-Backbone interact. energy: -1.226 local terms energy: -323.058356 where: bonds (distance) C4'-P energy: -48.059 bonds (distance) P-C4' energy: -54.823 flat angles C4'-P-C4' energy: -75.135 flat angles P-C4'-P energy: -51.200 tors. eta vs tors. theta energy: -93.841 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -1405.633582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.633582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.033582 (E_RNA) where: Base-Base interactions energy: -816.087 where: short stacking energy: -343.046 Base-Backbone interact. energy: 0.996 local terms energy: -343.943061 where: bonds (distance) C4'-P energy: -57.819 bonds (distance) P-C4' energy: -58.182 flat angles C4'-P-C4' energy: -76.449 flat angles P-C4'-P energy: -43.906 tors. eta vs tors. theta energy: -107.588 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -1385.355217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.355217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.955217 (E_RNA) where: Base-Base interactions energy: -808.073 where: short stacking energy: -332.730 Base-Backbone interact. energy: 0.309 local terms energy: -320.190881 where: bonds (distance) C4'-P energy: -56.154 bonds (distance) P-C4' energy: -43.422 flat angles C4'-P-C4' energy: -67.346 flat angles P-C4'-P energy: -47.108 tors. eta vs tors. theta energy: -106.161 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -1300.623512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.623512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.823512 (E_RNA) where: Base-Base interactions energy: -737.411 where: short stacking energy: -303.550 Base-Backbone interact. energy: -1.067 local terms energy: -308.345638 where: bonds (distance) C4'-P energy: -54.771 bonds (distance) P-C4' energy: -60.978 flat angles C4'-P-C4' energy: -65.026 flat angles P-C4'-P energy: -39.916 tors. eta vs tors. theta energy: -87.656 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -1264.888312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.888312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.688312 (E_RNA) where: Base-Base interactions energy: -706.005 where: short stacking energy: -294.842 Base-Backbone interact. energy: -1.889 local terms energy: -306.794503 where: bonds (distance) C4'-P energy: -47.270 bonds (distance) P-C4' energy: -55.680 flat angles C4'-P-C4' energy: -68.392 flat angles P-C4'-P energy: -50.452 tors. eta vs tors. theta energy: -85.001 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -1207.241378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.241378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.041378 (E_RNA) where: Base-Base interactions energy: -690.785 where: short stacking energy: -266.507 Base-Backbone interact. energy: -1.174 local terms energy: -265.083118 where: bonds (distance) C4'-P energy: -49.819 bonds (distance) P-C4' energy: -48.148 flat angles C4'-P-C4' energy: -63.495 flat angles P-C4'-P energy: -39.692 tors. eta vs tors. theta energy: -63.929 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1536.057813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.057813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.257813 (E_RNA) where: Base-Base interactions energy: -891.686 where: short stacking energy: -373.090 Base-Backbone interact. energy: -0.496 local terms energy: -390.075963 where: bonds (distance) C4'-P energy: -72.347 bonds (distance) P-C4' energy: -76.013 flat angles C4'-P-C4' energy: -77.530 flat angles P-C4'-P energy: -56.960 tors. eta vs tors. theta energy: -107.226 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1482.815334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.815334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.015334 (E_RNA) where: Base-Base interactions energy: -866.319 where: short stacking energy: -367.440 Base-Backbone interact. energy: -1.564 local terms energy: -361.132015 where: bonds (distance) C4'-P energy: -55.085 bonds (distance) P-C4' energy: -65.952 flat angles C4'-P-C4' energy: -79.881 flat angles P-C4'-P energy: -47.802 tors. eta vs tors. theta energy: -112.412 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -1443.592865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.592865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.192865 (E_RNA) where: Base-Base interactions energy: -844.840 where: short stacking energy: -336.949 Base-Backbone interact. energy: -1.381 local terms energy: -339.972424 where: bonds (distance) C4'-P energy: -60.487 bonds (distance) P-C4' energy: -60.648 flat angles C4'-P-C4' energy: -72.271 flat angles P-C4'-P energy: -48.531 tors. eta vs tors. theta energy: -98.036 Dist. restrs. and SS energy: -257.400 (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: 167 Temperature: 1.050000 Total energy: -1418.128455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.128455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.928455 (E_RNA) where: Base-Base interactions energy: -797.330 where: short stacking energy: -343.494 Base-Backbone interact. energy: -1.817 local terms energy: -368.781349 where: bonds (distance) C4'-P energy: -70.234 bonds (distance) P-C4' energy: -72.139 flat angles C4'-P-C4' energy: -73.834 flat angles P-C4'-P energy: -51.762 tors. eta vs tors. theta energy: -100.812 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -1413.109274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.109274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.709274 (E_RNA) where: Base-Base interactions energy: -827.340 where: short stacking energy: -339.228 Base-Backbone interact. energy: -0.344 local terms energy: -337.025643 where: bonds (distance) C4'-P energy: -58.901 bonds (distance) P-C4' energy: -60.058 flat angles C4'-P-C4' energy: -75.628 flat angles P-C4'-P energy: -43.368 tors. eta vs tors. theta energy: -99.070 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -1381.314122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.314122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.314122 (E_RNA) where: Base-Base interactions energy: -819.994 where: short stacking energy: -341.680 Base-Backbone interact. energy: -1.285 local terms energy: -308.035588 where: bonds (distance) C4'-P energy: -56.516 bonds (distance) P-C4' energy: -41.267 flat angles C4'-P-C4' energy: -74.216 flat angles P-C4'-P energy: -34.672 tors. eta vs tors. theta energy: -101.365 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -1362.386703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.386703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.786703 (E_RNA) where: Base-Base interactions energy: -782.114 where: short stacking energy: -312.982 Base-Backbone interact. energy: 2.774 local terms energy: -327.446574 where: bonds (distance) C4'-P energy: -58.963 bonds (distance) P-C4' energy: -53.357 flat angles C4'-P-C4' energy: -65.592 flat angles P-C4'-P energy: -50.107 tors. eta vs tors. theta energy: -99.427 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -1249.442147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.442147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.242147 (E_RNA) where: Base-Base interactions energy: -711.760 where: short stacking energy: -281.608 Base-Backbone interact. energy: -0.513 local terms energy: -286.969197 where: bonds (distance) C4'-P energy: -64.103 bonds (distance) P-C4' energy: -44.455 flat angles C4'-P-C4' energy: -63.346 flat angles P-C4'-P energy: -41.969 tors. eta vs tors. theta energy: -73.096 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -1308.100898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.100898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.500898 (E_RNA) where: Base-Base interactions energy: -752.767 where: short stacking energy: -297.916 Base-Backbone interact. energy: -0.971 local terms energy: -307.762552 where: bonds (distance) C4'-P energy: -59.383 bonds (distance) P-C4' energy: -52.742 flat angles C4'-P-C4' energy: -69.467 flat angles P-C4'-P energy: -43.622 tors. eta vs tors. theta energy: -82.548 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -1219.025713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.025713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.025713 (E_RNA) where: Base-Base interactions energy: -692.211 where: short stacking energy: -265.575 Base-Backbone interact. energy: -1.710 local terms energy: -273.104655 where: bonds (distance) C4'-P energy: -53.492 bonds (distance) P-C4' energy: -53.402 flat angles C4'-P-C4' energy: -60.243 flat angles P-C4'-P energy: -43.248 tors. eta vs tors. theta energy: -62.719 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1518.967155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.967155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.567155 (E_RNA) where: Base-Base interactions energy: -880.584 where: short stacking energy: -372.636 Base-Backbone interact. energy: -1.458 local terms energy: -379.525078 where: bonds (distance) C4'-P energy: -63.944 bonds (distance) P-C4' energy: -73.784 flat angles C4'-P-C4' energy: -79.615 flat angles P-C4'-P energy: -52.320 tors. eta vs tors. theta energy: -109.863 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1498.607534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.607534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.207534 (E_RNA) where: Base-Base interactions energy: -878.114 where: short stacking energy: -350.824 Base-Backbone interact. energy: -1.992 local terms energy: -361.102038 where: bonds (distance) C4'-P energy: -70.246 bonds (distance) P-C4' energy: -71.404 flat angles C4'-P-C4' energy: -67.945 flat angles P-C4'-P energy: -41.951 tors. eta vs tors. theta energy: -109.556 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -1483.657827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.657827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.257827 (E_RNA) where: Base-Base interactions energy: -883.738 where: short stacking energy: -373.218 Base-Backbone interact. energy: -0.339 local terms energy: -342.181323 where: bonds (distance) C4'-P energy: -54.683 bonds (distance) P-C4' energy: -59.974 flat angles C4'-P-C4' energy: -69.824 flat angles P-C4'-P energy: -52.489 tors. eta vs tors. theta energy: -105.210 Dist. restrs. and SS energy: -257.400 (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: 168 Temperature: 1.050000 Total energy: -1469.960748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.960748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.560748 (E_RNA) where: Base-Base interactions energy: -872.242 where: short stacking energy: -350.777 Base-Backbone interact. energy: -0.303 local terms energy: -340.015799 where: bonds (distance) C4'-P energy: -50.590 bonds (distance) P-C4' energy: -63.941 flat angles C4'-P-C4' energy: -76.097 flat angles P-C4'-P energy: -37.345 tors. eta vs tors. theta energy: -112.043 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -1405.108398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.108398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.108398 (E_RNA) where: Base-Base interactions energy: -820.367 where: short stacking energy: -342.127 Base-Backbone interact. energy: 0.182 local terms energy: -332.922903 where: bonds (distance) C4'-P energy: -61.947 bonds (distance) P-C4' energy: -65.503 flat angles C4'-P-C4' energy: -67.379 flat angles P-C4'-P energy: -41.156 tors. eta vs tors. theta energy: -96.937 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -1361.469568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.469568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.269568 (E_RNA) where: Base-Base interactions energy: -783.291 where: short stacking energy: -308.365 Base-Backbone interact. energy: -0.893 local terms energy: -318.086188 where: bonds (distance) C4'-P energy: -56.717 bonds (distance) P-C4' energy: -59.985 flat angles C4'-P-C4' energy: -65.668 flat angles P-C4'-P energy: -44.661 tors. eta vs tors. theta energy: -91.055 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -1333.766156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.766156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.366156 (E_RNA) where: Base-Base interactions energy: -769.594 where: short stacking energy: -298.597 Base-Backbone interact. energy: 1.661 local terms energy: -317.432651 where: bonds (distance) C4'-P energy: -59.203 bonds (distance) P-C4' energy: -54.662 flat angles C4'-P-C4' energy: -65.603 flat angles P-C4'-P energy: -42.005 tors. eta vs tors. theta energy: -95.960 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -1328.755637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.755637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.955637 (E_RNA) where: Base-Base interactions energy: -771.285 where: short stacking energy: -316.284 Base-Backbone interact. energy: 2.058 local terms energy: -314.728800 where: bonds (distance) C4'-P energy: -57.553 bonds (distance) P-C4' energy: -49.594 flat angles C4'-P-C4' energy: -68.300 flat angles P-C4'-P energy: -43.917 tors. eta vs tors. theta energy: -95.366 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -1268.521952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.521952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.121952 (E_RNA) where: Base-Base interactions energy: -706.604 where: short stacking energy: -276.051 Base-Backbone interact. energy: -0.704 local terms energy: -303.813850 where: bonds (distance) C4'-P energy: -58.143 bonds (distance) P-C4' energy: -47.669 flat angles C4'-P-C4' energy: -68.434 flat angles P-C4'-P energy: -45.375 tors. eta vs tors. theta energy: -84.193 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -1206.784859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.784859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.384859 (E_RNA) where: Base-Base interactions energy: -691.641 where: short stacking energy: -266.533 Base-Backbone interact. energy: -1.126 local terms energy: -265.617643 where: bonds (distance) C4'-P energy: -59.934 bonds (distance) P-C4' energy: -50.616 flat angles C4'-P-C4' energy: -56.054 flat angles P-C4'-P energy: -37.040 tors. eta vs tors. theta energy: -61.975 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1514.339178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.339178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.939178 (E_RNA) where: Base-Base interactions energy: -882.113 where: short stacking energy: -364.005 Base-Backbone interact. energy: -2.341 local terms energy: -372.484691 where: bonds (distance) C4'-P energy: -60.513 bonds (distance) P-C4' energy: -69.470 flat angles C4'-P-C4' energy: -81.517 flat angles P-C4'-P energy: -52.901 tors. eta vs tors. theta energy: -108.083 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1497.904856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.904856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.504856 (E_RNA) where: Base-Base interactions energy: -867.942 where: short stacking energy: -361.226 Base-Backbone interact. energy: -0.778 local terms energy: -371.785225 where: bonds (distance) C4'-P energy: -66.486 bonds (distance) P-C4' energy: -67.028 flat angles C4'-P-C4' energy: -74.632 flat angles P-C4'-P energy: -58.474 tors. eta vs tors. theta energy: -105.164 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -1480.421581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.421581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.021581 (E_RNA) where: Base-Base interactions energy: -855.015 where: short stacking energy: -347.799 Base-Backbone interact. energy: -0.558 local terms energy: -367.448464 where: bonds (distance) C4'-P energy: -72.523 bonds (distance) P-C4' energy: -65.521 flat angles C4'-P-C4' energy: -77.874 flat angles P-C4'-P energy: -49.549 tors. eta vs tors. theta energy: -101.982 Dist. restrs. and SS energy: -257.400 (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: 169 Temperature: 1.050000 Total energy: -1425.180936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.180936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.580936 (E_RNA) where: Base-Base interactions energy: -834.744 where: short stacking energy: -347.492 Base-Backbone interact. energy: -0.685 local terms energy: -334.152087 where: bonds (distance) C4'-P energy: -57.121 bonds (distance) P-C4' energy: -64.431 flat angles C4'-P-C4' energy: -73.344 flat angles P-C4'-P energy: -43.351 tors. eta vs tors. theta energy: -95.905 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -1424.475186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.475186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.875186 (E_RNA) where: Base-Base interactions energy: -823.365 where: short stacking energy: -342.199 Base-Backbone interact. energy: -0.832 local terms energy: -344.678098 where: bonds (distance) C4'-P energy: -66.968 bonds (distance) P-C4' energy: -74.266 flat angles C4'-P-C4' energy: -67.308 flat angles P-C4'-P energy: -29.970 tors. eta vs tors. theta energy: -106.166 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -1346.378398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.378398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.778398 (E_RNA) where: Base-Base interactions energy: -783.771 where: short stacking energy: -317.045 Base-Backbone interact. energy: -1.652 local terms energy: -314.355907 where: bonds (distance) C4'-P energy: -54.603 bonds (distance) P-C4' energy: -64.070 flat angles C4'-P-C4' energy: -58.808 flat angles P-C4'-P energy: -41.532 tors. eta vs tors. theta energy: -95.344 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -1366.510044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.510044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.110044 (E_RNA) where: Base-Base interactions energy: -771.344 where: short stacking energy: -312.048 Base-Backbone interact. energy: -1.118 local terms energy: -336.647614 where: bonds (distance) C4'-P energy: -62.341 bonds (distance) P-C4' energy: -64.881 flat angles C4'-P-C4' energy: -73.672 flat angles P-C4'-P energy: -41.398 tors. eta vs tors. theta energy: -94.355 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -1272.600268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.600268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.200268 (E_RNA) where: Base-Base interactions energy: -745.836 where: short stacking energy: -292.546 Base-Backbone interact. energy: -0.751 local terms energy: -277.613188 where: bonds (distance) C4'-P energy: -45.039 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -63.636 flat angles P-C4'-P energy: -36.905 tors. eta vs tors. theta energy: -84.866 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -1269.948941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.948941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.348941 (E_RNA) where: Base-Base interactions energy: -728.884 where: short stacking energy: -289.622 Base-Backbone interact. energy: 3.078 local terms energy: -297.543071 where: bonds (distance) C4'-P energy: -38.669 bonds (distance) P-C4' energy: -60.010 flat angles C4'-P-C4' energy: -68.193 flat angles P-C4'-P energy: -46.142 tors. eta vs tors. theta energy: -84.529 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -1195.927631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.927631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.327631 (E_RNA) where: Base-Base interactions energy: -666.317 where: short stacking energy: -251.436 Base-Backbone interact. energy: -1.123 local terms energy: -281.887176 where: bonds (distance) C4'-P energy: -39.627 bonds (distance) P-C4' energy: -67.357 flat angles C4'-P-C4' energy: -67.535 flat angles P-C4'-P energy: -39.368 tors. eta vs tors. theta energy: -68.001 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1522.545976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.545976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.145976 (E_RNA) where: Base-Base interactions energy: -884.002 where: short stacking energy: -372.497 Base-Backbone interact. energy: -0.239 local terms energy: -380.904717 where: bonds (distance) C4'-P energy: -71.462 bonds (distance) P-C4' energy: -77.562 flat angles C4'-P-C4' energy: -72.318 flat angles P-C4'-P energy: -51.193 tors. eta vs tors. theta energy: -108.369 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1494.481212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.481212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.281212 (E_RNA) where: Base-Base interactions energy: -882.551 where: short stacking energy: -360.006 Base-Backbone interact. energy: -0.184 local terms energy: -361.546541 where: bonds (distance) C4'-P energy: -62.976 bonds (distance) P-C4' energy: -60.523 flat angles C4'-P-C4' energy: -75.943 flat angles P-C4'-P energy: -58.591 tors. eta vs tors. theta energy: -103.514 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -1468.142957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.142957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.942957 (E_RNA) where: Base-Base interactions energy: -850.562 where: short stacking energy: -343.989 Base-Backbone interact. energy: -0.994 local terms energy: -357.386921 where: bonds (distance) C4'-P energy: -65.951 bonds (distance) P-C4' energy: -66.971 flat angles C4'-P-C4' energy: -74.940 flat angles P-C4'-P energy: -47.738 tors. eta vs tors. theta energy: -101.788 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -1436.902607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.902607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.102607 (E_RNA) where: Base-Base interactions energy: -826.529 where: short stacking energy: -344.650 Base-Backbone interact. energy: -0.243 local terms energy: -356.330600 where: bonds (distance) C4'-P energy: -62.568 bonds (distance) P-C4' energy: -71.728 flat angles C4'-P-C4' energy: -74.890 flat angles P-C4'-P energy: -47.253 tors. eta vs tors. theta energy: -99.892 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -1431.137978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.137978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.137978 (E_RNA) where: Base-Base interactions energy: -833.259 where: short stacking energy: -335.277 Base-Backbone interact. energy: -0.663 local terms energy: -345.215997 where: bonds (distance) C4'-P energy: -68.914 bonds (distance) P-C4' energy: -54.225 flat angles C4'-P-C4' energy: -70.103 flat angles P-C4'-P energy: -45.861 tors. eta vs tors. theta energy: -106.112 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -1372.027466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.027466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.427466 (E_RNA) where: Base-Base interactions energy: -800.430 where: short stacking energy: -324.544 Base-Backbone interact. energy: -0.545 local terms energy: -315.452025 where: bonds (distance) C4'-P energy: -53.902 bonds (distance) P-C4' energy: -59.292 flat angles C4'-P-C4' energy: -68.825 flat angles P-C4'-P energy: -43.335 tors. eta vs tors. theta energy: -90.098 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -1339.288440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.288440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.088440 (E_RNA) where: Base-Base interactions energy: -764.957 where: short stacking energy: -308.867 Base-Backbone interact. energy: -0.712 local terms energy: -323.419373 where: bonds (distance) C4'-P energy: -63.060 bonds (distance) P-C4' energy: -47.550 flat angles C4'-P-C4' energy: -75.349 flat angles P-C4'-P energy: -44.335 tors. eta vs tors. theta energy: -93.126 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -1307.487391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.487391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.887391 (E_RNA) where: Base-Base interactions energy: -754.076 where: short stacking energy: -311.359 Base-Backbone interact. energy: -0.226 local terms energy: -297.585637 where: bonds (distance) C4'-P energy: -54.853 bonds (distance) P-C4' energy: -49.525 flat angles C4'-P-C4' energy: -65.266 flat angles P-C4'-P energy: -36.166 tors. eta vs tors. theta energy: -91.775 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -1260.718845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.718845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.318845 (E_RNA) where: Base-Base interactions energy: -713.299 where: short stacking energy: -280.467 Base-Backbone interact. energy: -0.552 local terms energy: -298.467512 where: bonds (distance) C4'-P energy: -53.988 bonds (distance) P-C4' energy: -56.061 flat angles C4'-P-C4' energy: -65.207 flat angles P-C4'-P energy: -42.705 tors. eta vs tors. theta energy: -80.507 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -1198.325980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.325980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.925980 (E_RNA) where: Base-Base interactions energy: -680.800 where: short stacking energy: -268.190 Base-Backbone interact. energy: 1.516 local terms energy: -261.641571 where: bonds (distance) C4'-P energy: -62.906 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -67.726 flat angles P-C4'-P energy: -32.610 tors. eta vs tors. theta energy: -70.085 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1521.197506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.197506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.197506 (E_RNA) where: Base-Base interactions energy: -896.811 where: short stacking energy: -360.684 Base-Backbone interact. energy: -2.184 local terms energy: -370.202538 where: bonds (distance) C4'-P energy: -64.148 bonds (distance) P-C4' energy: -71.831 flat angles C4'-P-C4' energy: -76.742 flat angles P-C4'-P energy: -46.262 tors. eta vs tors. theta energy: -111.219 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1490.932011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.932011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.732011 (E_RNA) where: Base-Base interactions energy: -871.612 where: short stacking energy: -354.367 Base-Backbone interact. energy: 1.037 local terms energy: -370.157028 where: bonds (distance) C4'-P energy: -67.481 bonds (distance) P-C4' energy: -70.971 flat angles C4'-P-C4' energy: -79.039 flat angles P-C4'-P energy: -52.553 tors. eta vs tors. theta energy: -100.113 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -1458.704708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.704708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.704708 (E_RNA) where: Base-Base interactions energy: -863.108 where: short stacking energy: -349.990 Base-Backbone interact. energy: 0.765 local terms energy: -344.362440 where: bonds (distance) C4'-P energy: -60.653 bonds (distance) P-C4' energy: -52.672 flat angles C4'-P-C4' energy: -74.006 flat angles P-C4'-P energy: -49.784 tors. eta vs tors. theta energy: -107.248 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -1427.563903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.563903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.563903 (E_RNA) where: Base-Base interactions energy: -825.779 where: short stacking energy: -347.723 Base-Backbone interact. energy: -1.467 local terms energy: -348.317954 where: bonds (distance) C4'-P energy: -57.638 bonds (distance) P-C4' energy: -54.186 flat angles C4'-P-C4' energy: -76.385 flat angles P-C4'-P energy: -56.670 tors. eta vs tors. theta energy: -103.440 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -1409.567761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.567761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.767761 (E_RNA) where: Base-Base interactions energy: -814.398 where: short stacking energy: -324.042 Base-Backbone interact. energy: -0.257 local terms energy: -341.112812 where: bonds (distance) C4'-P energy: -62.932 bonds (distance) P-C4' energy: -60.435 flat angles C4'-P-C4' energy: -73.932 flat angles P-C4'-P energy: -41.444 tors. eta vs tors. theta energy: -102.369 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -1370.583830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.583830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.783830 (E_RNA) where: Base-Base interactions energy: -783.854 where: short stacking energy: -322.403 Base-Backbone interact. energy: 0.145 local terms energy: -333.074461 where: bonds (distance) C4'-P energy: -53.149 bonds (distance) P-C4' energy: -55.755 flat angles C4'-P-C4' energy: -77.766 flat angles P-C4'-P energy: -56.119 tors. eta vs tors. theta energy: -90.286 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -1318.804778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.804778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.204778 (E_RNA) where: Base-Base interactions energy: -773.071 where: short stacking energy: -313.642 Base-Backbone interact. energy: -0.060 local terms energy: -290.074108 where: bonds (distance) C4'-P energy: -54.372 bonds (distance) P-C4' energy: -54.211 flat angles C4'-P-C4' energy: -61.069 flat angles P-C4'-P energy: -40.516 tors. eta vs tors. theta energy: -79.906 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -1249.108253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.108253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.308253 (E_RNA) where: Base-Base interactions energy: -716.205 where: short stacking energy: -285.455 Base-Backbone interact. energy: -1.439 local terms energy: -277.664421 where: bonds (distance) C4'-P energy: -45.284 bonds (distance) P-C4' energy: -50.227 flat angles C4'-P-C4' energy: -67.345 flat angles P-C4'-P energy: -32.104 tors. eta vs tors. theta energy: -82.705 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -1284.471321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.471321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.471321 (E_RNA) where: Base-Base interactions energy: -738.487 where: short stacking energy: -297.101 Base-Backbone interact. energy: -0.867 local terms energy: -293.117252 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -54.977 flat angles C4'-P-C4' energy: -69.495 flat angles P-C4'-P energy: -48.046 tors. eta vs tors. theta energy: -80.823 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -1199.484029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.484029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.284029 (E_RNA) where: Base-Base interactions energy: -685.896 where: short stacking energy: -260.069 Base-Backbone interact. energy: -0.452 local terms energy: -271.936270 where: bonds (distance) C4'-P energy: -54.464 bonds (distance) P-C4' energy: -58.974 flat angles C4'-P-C4' energy: -61.301 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -70.531 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1526.841904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.841904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.441904 (E_RNA) where: Base-Base interactions energy: -907.051 where: short stacking energy: -355.338 Base-Backbone interact. energy: -0.340 local terms energy: -362.050586 where: bonds (distance) C4'-P energy: -56.546 bonds (distance) P-C4' energy: -65.869 flat angles C4'-P-C4' energy: -76.821 flat angles P-C4'-P energy: -53.829 tors. eta vs tors. theta energy: -108.985 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1495.285529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.285529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.085529 (E_RNA) where: Base-Base interactions energy: -867.630 where: short stacking energy: -351.795 Base-Backbone interact. energy: -0.560 local terms energy: -367.895491 where: bonds (distance) C4'-P energy: -62.412 bonds (distance) P-C4' energy: -64.169 flat angles C4'-P-C4' energy: -73.446 flat angles P-C4'-P energy: -58.237 tors. eta vs tors. theta energy: -109.632 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -1475.303037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.303037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.703037 (E_RNA) where: Base-Base interactions energy: -856.126 where: short stacking energy: -354.763 Base-Backbone interact. energy: -1.659 local terms energy: -361.918087 where: bonds (distance) C4'-P energy: -64.767 bonds (distance) P-C4' energy: -69.287 flat angles C4'-P-C4' energy: -71.658 flat angles P-C4'-P energy: -52.075 tors. eta vs tors. theta energy: -104.131 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -1443.039708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.039708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.039708 (E_RNA) where: Base-Base interactions energy: -839.410 where: short stacking energy: -340.866 Base-Backbone interact. energy: -0.073 local terms energy: -351.556291 where: bonds (distance) C4'-P energy: -64.702 bonds (distance) P-C4' energy: -62.572 flat angles C4'-P-C4' energy: -73.710 flat angles P-C4'-P energy: -52.605 tors. eta vs tors. theta energy: -97.968 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -1382.223368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.223368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.823368 (E_RNA) where: Base-Base interactions energy: -795.575 where: short stacking energy: -332.004 Base-Backbone interact. energy: -1.065 local terms energy: -337.183864 where: bonds (distance) C4'-P energy: -57.009 bonds (distance) P-C4' energy: -62.593 flat angles C4'-P-C4' energy: -75.710 flat angles P-C4'-P energy: -47.064 tors. eta vs tors. theta energy: -94.808 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -1418.210833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.210833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.810833 (E_RNA) where: Base-Base interactions energy: -839.664 where: short stacking energy: -347.217 Base-Backbone interact. energy: 0.934 local terms energy: -331.081282 where: bonds (distance) C4'-P energy: -45.332 bonds (distance) P-C4' energy: -59.277 flat angles C4'-P-C4' energy: -77.599 flat angles P-C4'-P energy: -44.829 tors. eta vs tors. theta energy: -104.045 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -1354.186753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.186753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.186753 (E_RNA) where: Base-Base interactions energy: -772.645 where: short stacking energy: -334.957 Base-Backbone interact. energy: 2.798 local terms energy: -332.339956 where: bonds (distance) C4'-P energy: -60.872 bonds (distance) P-C4' energy: -58.964 flat angles C4'-P-C4' energy: -70.128 flat angles P-C4'-P energy: -38.916 tors. eta vs tors. theta energy: -103.460 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -1258.006975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.006975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.006975 (E_RNA) where: Base-Base interactions energy: -731.903 where: short stacking energy: -301.330 Base-Backbone interact. energy: -2.696 local terms energy: -280.407549 where: bonds (distance) C4'-P energy: -54.127 bonds (distance) P-C4' energy: -37.649 flat angles C4'-P-C4' energy: -64.261 flat angles P-C4'-P energy: -45.078 tors. eta vs tors. theta energy: -79.292 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -1294.686140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.686140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.486140 (E_RNA) where: Base-Base interactions energy: -736.061 where: short stacking energy: -292.326 Base-Backbone interact. energy: -1.068 local terms energy: -307.356920 where: bonds (distance) C4'-P energy: -66.833 bonds (distance) P-C4' energy: -47.608 flat angles C4'-P-C4' energy: -68.195 flat angles P-C4'-P energy: -47.741 tors. eta vs tors. theta energy: -76.979 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -1202.698703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.698703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.698703 (E_RNA) where: Base-Base interactions energy: -676.054 where: short stacking energy: -260.290 Base-Backbone interact. energy: 0.785 local terms energy: -275.430436 where: bonds (distance) C4'-P energy: -50.072 bonds (distance) P-C4' energy: -59.357 flat angles C4'-P-C4' energy: -64.766 flat angles P-C4'-P energy: -34.389 tors. eta vs tors. theta energy: -66.847 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1535.518725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.518725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.118725 (E_RNA) where: Base-Base interactions energy: -893.215 where: short stacking energy: -361.275 Base-Backbone interact. energy: -0.245 local terms energy: -384.659596 where: bonds (distance) C4'-P energy: -65.181 bonds (distance) P-C4' energy: -73.689 flat angles C4'-P-C4' energy: -79.871 flat angles P-C4'-P energy: -60.610 tors. eta vs tors. theta energy: -105.309 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1498.640791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.640791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.440791 (E_RNA) where: Base-Base interactions energy: -871.793 where: short stacking energy: -370.925 Base-Backbone interact. energy: -1.760 local terms energy: -365.888496 where: bonds (distance) C4'-P energy: -62.328 bonds (distance) P-C4' energy: -68.203 flat angles C4'-P-C4' energy: -66.496 flat angles P-C4'-P energy: -55.930 tors. eta vs tors. theta energy: -112.932 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -1464.724213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.724213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.524213 (E_RNA) where: Base-Base interactions energy: -849.451 where: short stacking energy: -338.650 Base-Backbone interact. energy: -0.759 local terms energy: -355.313783 where: bonds (distance) C4'-P energy: -60.145 bonds (distance) P-C4' energy: -62.996 flat angles C4'-P-C4' energy: -76.978 flat angles P-C4'-P energy: -54.880 tors. eta vs tors. theta energy: -100.315 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -1418.293452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.293452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.093452 (E_RNA) where: Base-Base interactions energy: -837.762 where: short stacking energy: -346.553 Base-Backbone interact. energy: -1.031 local terms energy: -329.300455 where: bonds (distance) C4'-P energy: -61.397 bonds (distance) P-C4' energy: -61.412 flat angles C4'-P-C4' energy: -75.241 flat angles P-C4'-P energy: -31.097 tors. eta vs tors. theta energy: -100.153 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -1362.341850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.341850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.541850 (E_RNA) where: Base-Base interactions energy: -785.417 where: short stacking energy: -331.157 Base-Backbone interact. energy: -0.055 local terms energy: -323.069905 where: bonds (distance) C4'-P energy: -60.692 bonds (distance) P-C4' energy: -56.618 flat angles C4'-P-C4' energy: -69.803 flat angles P-C4'-P energy: -36.588 tors. eta vs tors. theta energy: -99.369 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -1395.704137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.704137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.904137 (E_RNA) where: Base-Base interactions energy: -808.545 where: short stacking energy: -339.913 Base-Backbone interact. energy: -1.459 local terms energy: -331.900273 where: bonds (distance) C4'-P energy: -50.558 bonds (distance) P-C4' energy: -61.053 flat angles C4'-P-C4' energy: -77.721 flat angles P-C4'-P energy: -47.029 tors. eta vs tors. theta energy: -95.539 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -1336.367158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.367158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.567158 (E_RNA) where: Base-Base interactions energy: -761.899 where: short stacking energy: -307.978 Base-Backbone interact. energy: 0.599 local terms energy: -321.267842 where: bonds (distance) C4'-P energy: -47.280 bonds (distance) P-C4' energy: -52.832 flat angles C4'-P-C4' energy: -75.613 flat angles P-C4'-P energy: -49.859 tors. eta vs tors. theta energy: -95.684 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -1325.541429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.541429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.941429 (E_RNA) where: Base-Base interactions energy: -767.647 where: short stacking energy: -292.631 Base-Backbone interact. energy: -2.054 local terms energy: -300.240825 where: bonds (distance) C4'-P energy: -52.483 bonds (distance) P-C4' energy: -53.942 flat angles C4'-P-C4' energy: -71.140 flat angles P-C4'-P energy: -38.557 tors. eta vs tors. theta energy: -84.118 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -1239.570108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.570108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.970108 (E_RNA) where: Base-Base interactions energy: -708.237 where: short stacking energy: -276.152 Base-Backbone interact. energy: -0.209 local terms energy: -275.523845 where: bonds (distance) C4'-P energy: -42.330 bonds (distance) P-C4' energy: -63.513 flat angles C4'-P-C4' energy: -52.673 flat angles P-C4'-P energy: -44.421 tors. eta vs tors. theta energy: -72.586 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -1213.142951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.142951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.142951 (E_RNA) where: Base-Base interactions energy: -688.639 where: short stacking energy: -272.714 Base-Backbone interact. energy: 1.146 local terms energy: -273.649556 where: bonds (distance) C4'-P energy: -45.027 bonds (distance) P-C4' energy: -46.105 flat angles C4'-P-C4' energy: -55.617 flat angles P-C4'-P energy: -43.985 tors. eta vs tors. theta energy: -82.916 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1533.328224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.328224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.928224 (E_RNA) where: Base-Base interactions energy: -900.630 where: short stacking energy: -363.450 Base-Backbone interact. energy: -1.945 local terms energy: -373.353294 where: bonds (distance) C4'-P energy: -68.397 bonds (distance) P-C4' energy: -66.141 flat angles C4'-P-C4' energy: -77.410 flat angles P-C4'-P energy: -51.495 tors. eta vs tors. theta energy: -109.910 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1503.731889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.731889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.531889 (E_RNA) where: Base-Base interactions energy: -890.978 where: short stacking energy: -361.586 Base-Backbone interact. energy: -1.500 local terms energy: -352.054234 where: bonds (distance) C4'-P energy: -45.830 bonds (distance) P-C4' energy: -69.135 flat angles C4'-P-C4' energy: -74.723 flat angles P-C4'-P energy: -52.482 tors. eta vs tors. theta energy: -109.884 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -1472.757825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.757825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.357825 (E_RNA) where: Base-Base interactions energy: -847.642 where: short stacking energy: -343.802 Base-Backbone interact. energy: 1.138 local terms energy: -368.853492 where: bonds (distance) C4'-P energy: -57.283 bonds (distance) P-C4' energy: -64.550 flat angles C4'-P-C4' energy: -80.979 flat angles P-C4'-P energy: -51.920 tors. eta vs tors. theta energy: -114.121 Dist. restrs. and SS energy: -257.400 (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: 174 Temperature: 1.050000 Total energy: -1448.275294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.275294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.675294 (E_RNA) where: Base-Base interactions energy: -849.550 where: short stacking energy: -347.605 Base-Backbone interact. energy: 4.102 local terms energy: -347.227636 where: bonds (distance) C4'-P energy: -55.508 bonds (distance) P-C4' energy: -59.498 flat angles C4'-P-C4' energy: -85.333 flat angles P-C4'-P energy: -42.763 tors. eta vs tors. theta energy: -104.125 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -1399.559033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.559033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.159033 (E_RNA) where: Base-Base interactions energy: -810.395 where: short stacking energy: -337.017 Base-Backbone interact. energy: -0.304 local terms energy: -331.460458 where: bonds (distance) C4'-P energy: -51.218 bonds (distance) P-C4' energy: -63.926 flat angles C4'-P-C4' energy: -71.175 flat angles P-C4'-P energy: -46.534 tors. eta vs tors. theta energy: -98.607 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -1332.071394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.071394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.471394 (E_RNA) where: Base-Base interactions energy: -769.339 where: short stacking energy: -321.480 Base-Backbone interact. energy: 0.478 local terms energy: -307.610012 where: bonds (distance) C4'-P energy: -47.571 bonds (distance) P-C4' energy: -58.327 flat angles C4'-P-C4' energy: -68.853 flat angles P-C4'-P energy: -43.980 tors. eta vs tors. theta energy: -88.878 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -1327.892565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.892565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.892565 (E_RNA) where: Base-Base interactions energy: -768.456 where: short stacking energy: -301.333 Base-Backbone interact. energy: -0.342 local terms energy: -307.095105 where: bonds (distance) C4'-P energy: -60.032 bonds (distance) P-C4' energy: -59.554 flat angles C4'-P-C4' energy: -62.665 flat angles P-C4'-P energy: -37.214 tors. eta vs tors. theta energy: -87.631 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -1350.318164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.318164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.718164 (E_RNA) where: Base-Base interactions energy: -780.168 where: short stacking energy: -313.330 Base-Backbone interact. energy: -1.784 local terms energy: -312.766048 where: bonds (distance) C4'-P energy: -58.859 bonds (distance) P-C4' energy: -49.278 flat angles C4'-P-C4' energy: -66.044 flat angles P-C4'-P energy: -34.803 tors. eta vs tors. theta energy: -103.782 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -1264.761500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.761500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.761500 (E_RNA) where: Base-Base interactions energy: -709.335 where: short stacking energy: -276.464 Base-Backbone interact. energy: 0.522 local terms energy: -303.948752 where: bonds (distance) C4'-P energy: -59.391 bonds (distance) P-C4' energy: -44.825 flat angles C4'-P-C4' energy: -70.501 flat angles P-C4'-P energy: -44.917 tors. eta vs tors. theta energy: -84.315 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -1201.647313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.647313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.847313 (E_RNA) where: Base-Base interactions energy: -677.906 where: short stacking energy: -267.840 Base-Backbone interact. energy: 0.858 local terms energy: -270.798813 where: bonds (distance) C4'-P energy: -45.138 bonds (distance) P-C4' energy: -49.402 flat angles C4'-P-C4' energy: -57.578 flat angles P-C4'-P energy: -44.751 tors. eta vs tors. theta energy: -73.930 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1510.025301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.025301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.825301 (E_RNA) where: Base-Base interactions energy: -864.344 where: short stacking energy: -337.703 Base-Backbone interact. energy: 0.123 local terms energy: -386.603943 where: bonds (distance) C4'-P energy: -66.336 bonds (distance) P-C4' energy: -73.539 flat angles C4'-P-C4' energy: -82.176 flat angles P-C4'-P energy: -58.192 tors. eta vs tors. theta energy: -106.360 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1522.668100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.668100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.268100 (E_RNA) where: Base-Base interactions energy: -896.559 where: short stacking energy: -360.543 Base-Backbone interact. energy: -1.046 local terms energy: -367.663300 where: bonds (distance) C4'-P energy: -65.040 bonds (distance) P-C4' energy: -72.324 flat angles C4'-P-C4' energy: -81.686 flat angles P-C4'-P energy: -47.597 tors. eta vs tors. theta energy: -101.016 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -1467.315322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.315322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.515322 (E_RNA) where: Base-Base interactions energy: -859.870 where: short stacking energy: -360.382 Base-Backbone interact. energy: -1.941 local terms energy: -351.704377 where: bonds (distance) C4'-P energy: -64.661 bonds (distance) P-C4' energy: -63.573 flat angles C4'-P-C4' energy: -76.254 flat angles P-C4'-P energy: -40.664 tors. eta vs tors. theta energy: -106.553 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -1452.431112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.431112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.631112 (E_RNA) where: Base-Base interactions energy: -846.962 where: short stacking energy: -350.474 Base-Backbone interact. energy: 1.489 local terms energy: -353.158626 where: bonds (distance) C4'-P energy: -57.212 bonds (distance) P-C4' energy: -59.863 flat angles C4'-P-C4' energy: -75.965 flat angles P-C4'-P energy: -56.572 tors. eta vs tors. theta energy: -103.546 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -1417.990307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.990307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.590307 (E_RNA) where: Base-Base interactions energy: -809.599 where: short stacking energy: -331.143 Base-Backbone interact. energy: -0.476 local terms energy: -350.514782 where: bonds (distance) C4'-P energy: -61.803 bonds (distance) P-C4' energy: -66.700 flat angles C4'-P-C4' energy: -74.073 flat angles P-C4'-P energy: -54.648 tors. eta vs tors. theta energy: -93.291 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -1350.078707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.078707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.478707 (E_RNA) where: Base-Base interactions energy: -762.781 where: short stacking energy: -321.212 Base-Backbone interact. energy: 0.110 local terms energy: -331.807654 where: bonds (distance) C4'-P energy: -55.587 bonds (distance) P-C4' energy: -57.889 flat angles C4'-P-C4' energy: -75.747 flat angles P-C4'-P energy: -45.695 tors. eta vs tors. theta energy: -96.889 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -1351.522602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.522602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.922602 (E_RNA) where: Base-Base interactions energy: -765.682 where: short stacking energy: -309.873 Base-Backbone interact. energy: -2.246 local terms energy: -327.994900 where: bonds (distance) C4'-P energy: -57.508 bonds (distance) P-C4' energy: -50.475 flat angles C4'-P-C4' energy: -69.378 flat angles P-C4'-P energy: -56.316 tors. eta vs tors. theta energy: -94.318 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -1321.075765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.075765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.075765 (E_RNA) where: Base-Base interactions energy: -760.061 where: short stacking energy: -296.853 Base-Backbone interact. energy: -1.129 local terms energy: -307.885851 where: bonds (distance) C4'-P energy: -63.314 bonds (distance) P-C4' energy: -60.636 flat angles C4'-P-C4' energy: -50.161 flat angles P-C4'-P energy: -47.988 tors. eta vs tors. theta energy: -85.786 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -1280.331821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.331821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.531821 (E_RNA) where: Base-Base interactions energy: -718.811 where: short stacking energy: -289.161 Base-Backbone interact. energy: 1.308 local terms energy: -309.028760 where: bonds (distance) C4'-P energy: -62.418 bonds (distance) P-C4' energy: -54.548 flat angles C4'-P-C4' energy: -64.202 flat angles P-C4'-P energy: -42.327 tors. eta vs tors. theta energy: -85.535 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -1225.765090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.765090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.365090 (E_RNA) where: Base-Base interactions energy: -686.626 where: short stacking energy: -267.696 Base-Backbone interact. energy: -0.671 local terms energy: -290.067568 where: bonds (distance) C4'-P energy: -59.828 bonds (distance) P-C4' energy: -50.424 flat angles C4'-P-C4' energy: -57.862 flat angles P-C4'-P energy: -44.502 tors. eta vs tors. theta energy: -77.452 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1533.290044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.290044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.690044 (E_RNA) where: Base-Base interactions energy: -899.444 where: short stacking energy: -367.960 Base-Backbone interact. energy: -0.840 local terms energy: -377.405606 where: bonds (distance) C4'-P energy: -64.604 bonds (distance) P-C4' energy: -72.076 flat angles C4'-P-C4' energy: -79.776 flat angles P-C4'-P energy: -56.742 tors. eta vs tors. theta energy: -104.208 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1509.658287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.658287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.458287 (E_RNA) where: Base-Base interactions energy: -891.122 where: short stacking energy: -361.348 Base-Backbone interact. energy: 0.177 local terms energy: -359.513193 where: bonds (distance) C4'-P energy: -67.965 bonds (distance) P-C4' energy: -61.567 flat angles C4'-P-C4' energy: -78.269 flat angles P-C4'-P energy: -48.059 tors. eta vs tors. theta energy: -103.654 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -1472.864654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.864654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.264654 (E_RNA) where: Base-Base interactions energy: -851.119 where: short stacking energy: -356.834 Base-Backbone interact. energy: -0.084 local terms energy: -366.062266 where: bonds (distance) C4'-P energy: -63.146 bonds (distance) P-C4' energy: -65.728 flat angles C4'-P-C4' energy: -76.555 flat angles P-C4'-P energy: -53.634 tors. eta vs tors. theta energy: -107.000 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -1443.407864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.407864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.207864 (E_RNA) where: Base-Base interactions energy: -824.034 where: short stacking energy: -349.860 Base-Backbone interact. energy: -0.686 local terms energy: -359.487935 where: bonds (distance) C4'-P energy: -73.450 bonds (distance) P-C4' energy: -63.169 flat angles C4'-P-C4' energy: -71.227 flat angles P-C4'-P energy: -49.374 tors. eta vs tors. theta energy: -102.268 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -1405.008438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.008438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.608438 (E_RNA) where: Base-Base interactions energy: -800.017 where: short stacking energy: -340.851 Base-Backbone interact. energy: -0.114 local terms energy: -347.477978 where: bonds (distance) C4'-P energy: -61.646 bonds (distance) P-C4' energy: -75.224 flat angles C4'-P-C4' energy: -71.813 flat angles P-C4'-P energy: -41.065 tors. eta vs tors. theta energy: -97.730 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -1363.675068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.675068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.875068 (E_RNA) where: Base-Base interactions energy: -779.221 where: short stacking energy: -314.156 Base-Backbone interact. energy: -0.069 local terms energy: -330.585180 where: bonds (distance) C4'-P energy: -60.846 bonds (distance) P-C4' energy: -58.332 flat angles C4'-P-C4' energy: -69.010 flat angles P-C4'-P energy: -45.396 tors. eta vs tors. theta energy: -97.001 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -1365.327090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.327090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.327090 (E_RNA) where: Base-Base interactions energy: -784.077 where: short stacking energy: -315.227 Base-Backbone interact. energy: -2.397 local terms energy: -326.853047 where: bonds (distance) C4'-P energy: -50.484 bonds (distance) P-C4' energy: -54.318 flat angles C4'-P-C4' energy: -76.433 flat angles P-C4'-P energy: -49.069 tors. eta vs tors. theta energy: -96.549 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -1367.669623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.669623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.269623 (E_RNA) where: Base-Base interactions energy: -776.992 where: short stacking energy: -306.470 Base-Backbone interact. energy: 2.675 local terms energy: -344.952448 where: bonds (distance) C4'-P energy: -68.872 bonds (distance) P-C4' energy: -63.655 flat angles C4'-P-C4' energy: -73.653 flat angles P-C4'-P energy: -42.656 tors. eta vs tors. theta energy: -96.117 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -1229.267277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.267277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.267277 (E_RNA) where: Base-Base interactions energy: -707.021 where: short stacking energy: -283.404 Base-Backbone interact. energy: -0.192 local terms energy: -270.053448 where: bonds (distance) C4'-P energy: -58.912 bonds (distance) P-C4' energy: -35.499 flat angles C4'-P-C4' energy: -66.476 flat angles P-C4'-P energy: -43.040 tors. eta vs tors. theta energy: -66.126 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -1225.002595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.002595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.802595 (E_RNA) where: Base-Base interactions energy: -690.665 where: short stacking energy: -283.651 Base-Backbone interact. energy: 4.222 local terms energy: -288.360183 where: bonds (distance) C4'-P energy: -66.964 bonds (distance) P-C4' energy: -52.536 flat angles C4'-P-C4' energy: -48.934 flat angles P-C4'-P energy: -43.514 tors. eta vs tors. theta energy: -76.413 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1530.696220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.696220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.096220 (E_RNA) where: Base-Base interactions energy: -890.886 where: short stacking energy: -361.019 Base-Backbone interact. energy: 0.059 local terms energy: -384.269658 where: bonds (distance) C4'-P energy: -65.535 bonds (distance) P-C4' energy: -68.047 flat angles C4'-P-C4' energy: -82.541 flat angles P-C4'-P energy: -50.530 tors. eta vs tors. theta energy: -117.617 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1496.836636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.836636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.636636 (E_RNA) where: Base-Base interactions energy: -869.487 where: short stacking energy: -351.847 Base-Backbone interact. energy: -0.691 local terms energy: -376.458629 where: bonds (distance) C4'-P energy: -65.143 bonds (distance) P-C4' energy: -63.661 flat angles C4'-P-C4' energy: -77.092 flat angles P-C4'-P energy: -60.769 tors. eta vs tors. theta energy: -109.793 Dist. restrs. and SS energy: -250.200 (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: 177 Temperature: 1.000000 Total energy: -1468.906944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.906944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.106944 (E_RNA) where: Base-Base interactions energy: -860.415 where: short stacking energy: -351.669 Base-Backbone interact. energy: -0.306 local terms energy: -354.385760 where: bonds (distance) C4'-P energy: -63.937 bonds (distance) P-C4' energy: -67.974 flat angles C4'-P-C4' energy: -66.918 flat angles P-C4'-P energy: -51.251 tors. eta vs tors. theta energy: -104.305 Dist. restrs. and SS energy: -253.800 (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: 177 Temperature: 1.050000 Total energy: -1441.759010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.759010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.159010 (E_RNA) where: Base-Base interactions energy: -821.110 where: short stacking energy: -333.543 Base-Backbone interact. energy: -1.634 local terms energy: -363.415554 where: bonds (distance) C4'-P energy: -58.881 bonds (distance) P-C4' energy: -68.610 flat angles C4'-P-C4' energy: -82.019 flat angles P-C4'-P energy: -47.837 tors. eta vs tors. theta energy: -106.069 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -1397.302346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.302346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.702346 (E_RNA) where: Base-Base interactions energy: -800.748 where: short stacking energy: -330.613 Base-Backbone interact. energy: -1.335 local terms energy: -339.619606 where: bonds (distance) C4'-P energy: -65.931 bonds (distance) P-C4' energy: -62.158 flat angles C4'-P-C4' energy: -65.100 flat angles P-C4'-P energy: -45.309 tors. eta vs tors. theta energy: -101.122 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -1391.253173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.253173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.453173 (E_RNA) where: Base-Base interactions energy: -787.032 where: short stacking energy: -318.093 Base-Backbone interact. energy: 0.137 local terms energy: -350.558914 where: bonds (distance) C4'-P energy: -65.570 bonds (distance) P-C4' energy: -68.189 flat angles C4'-P-C4' energy: -67.369 flat angles P-C4'-P energy: -48.500 tors. eta vs tors. theta energy: -100.930 Dist. restrs. and SS energy: -253.800 (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: 177 Temperature: 1.200000 Total energy: -1334.506998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.506998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.906998 (E_RNA) where: Base-Base interactions energy: -766.302 where: short stacking energy: -313.385 Base-Backbone interact. energy: -0.399 local terms energy: -312.205609 where: bonds (distance) C4'-P energy: -53.687 bonds (distance) P-C4' energy: -55.753 flat angles C4'-P-C4' energy: -72.862 flat angles P-C4'-P energy: -33.799 tors. eta vs tors. theta energy: -96.105 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -1346.802943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.802943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.002943 (E_RNA) where: Base-Base interactions energy: -791.059 where: short stacking energy: -321.849 Base-Backbone interact. energy: 1.105 local terms energy: -303.049342 where: bonds (distance) C4'-P energy: -59.801 bonds (distance) P-C4' energy: -61.325 flat angles C4'-P-C4' energy: -55.555 flat angles P-C4'-P energy: -30.723 tors. eta vs tors. theta energy: -95.646 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -1254.295767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.295767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.895767 (E_RNA) where: Base-Base interactions energy: -714.213 where: short stacking energy: -298.279 Base-Backbone interact. energy: -0.232 local terms energy: -291.450433 where: bonds (distance) C4'-P energy: -45.115 bonds (distance) P-C4' energy: -53.640 flat angles C4'-P-C4' energy: -69.821 flat angles P-C4'-P energy: -42.496 tors. eta vs tors. theta energy: -80.379 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -1239.572442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.572442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.772442 (E_RNA) where: Base-Base interactions energy: -722.398 where: short stacking energy: -292.112 Base-Backbone interact. energy: -1.391 local terms energy: -270.983443 where: bonds (distance) C4'-P energy: -57.176 bonds (distance) P-C4' energy: -46.682 flat angles C4'-P-C4' energy: -44.760 flat angles P-C4'-P energy: -48.699 tors. eta vs tors. theta energy: -73.666 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1534.981124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.981124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.581124 (E_RNA) where: Base-Base interactions energy: -905.838 where: short stacking energy: -370.501 Base-Backbone interact. energy: -0.941 local terms energy: -370.802021 where: bonds (distance) C4'-P energy: -65.240 bonds (distance) P-C4' energy: -61.738 flat angles C4'-P-C4' energy: -78.966 flat angles P-C4'-P energy: -45.618 tors. eta vs tors. theta energy: -119.240 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1506.262335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.262335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.662335 (E_RNA) where: Base-Base interactions energy: -885.684 where: short stacking energy: -368.437 Base-Backbone interact. energy: 1.069 local terms energy: -366.047172 where: bonds (distance) C4'-P energy: -62.335 bonds (distance) P-C4' energy: -67.400 flat angles C4'-P-C4' energy: -79.738 flat angles P-C4'-P energy: -50.969 tors. eta vs tors. theta energy: -105.606 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -1473.835888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.835888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.635888 (E_RNA) where: Base-Base interactions energy: -839.856 where: short stacking energy: -342.268 Base-Backbone interact. energy: -0.462 local terms energy: -374.317060 where: bonds (distance) C4'-P energy: -66.614 bonds (distance) P-C4' energy: -73.352 flat angles C4'-P-C4' energy: -80.714 flat angles P-C4'-P energy: -53.979 tors. eta vs tors. theta energy: -99.658 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -1447.366925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.366925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.566925 (E_RNA) where: Base-Base interactions energy: -850.394 where: short stacking energy: -336.021 Base-Backbone interact. energy: -1.211 local terms energy: -341.961578 where: bonds (distance) C4'-P energy: -59.793 bonds (distance) P-C4' energy: -59.151 flat angles C4'-P-C4' energy: -71.605 flat angles P-C4'-P energy: -49.870 tors. eta vs tors. theta energy: -101.543 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -1418.042703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.042703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.842703 (E_RNA) where: Base-Base interactions energy: -827.776 where: short stacking energy: -339.324 Base-Backbone interact. energy: -0.682 local terms energy: -339.384976 where: bonds (distance) C4'-P energy: -56.533 bonds (distance) P-C4' energy: -59.440 flat angles C4'-P-C4' energy: -69.394 flat angles P-C4'-P energy: -46.922 tors. eta vs tors. theta energy: -107.095 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -1373.590688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.590688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.790688 (E_RNA) where: Base-Base interactions energy: -801.535 where: short stacking energy: -323.059 Base-Backbone interact. energy: 0.220 local terms energy: -318.476337 where: bonds (distance) C4'-P energy: -45.767 bonds (distance) P-C4' energy: -54.679 flat angles C4'-P-C4' energy: -72.205 flat angles P-C4'-P energy: -47.422 tors. eta vs tors. theta energy: -98.403 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -1324.347347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.347347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.547347 (E_RNA) where: Base-Base interactions energy: -753.544 where: short stacking energy: -303.417 Base-Backbone interact. energy: 1.580 local terms energy: -318.583697 where: bonds (distance) C4'-P energy: -58.586 bonds (distance) P-C4' energy: -61.490 flat angles C4'-P-C4' energy: -65.021 flat angles P-C4'-P energy: -41.918 tors. eta vs tors. theta energy: -91.569 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -1329.579662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.579662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.979662 (E_RNA) where: Base-Base interactions energy: -759.675 where: short stacking energy: -316.471 Base-Backbone interact. energy: -0.933 local terms energy: -313.371291 where: bonds (distance) C4'-P energy: -55.051 bonds (distance) P-C4' energy: -39.747 flat angles C4'-P-C4' energy: -67.028 flat angles P-C4'-P energy: -53.686 tors. eta vs tors. theta energy: -97.860 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -1255.126521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.126521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.926521 (E_RNA) where: Base-Base interactions energy: -698.245 where: short stacking energy: -282.837 Base-Backbone interact. energy: 1.149 local terms energy: -298.830726 where: bonds (distance) C4'-P energy: -44.367 bonds (distance) P-C4' energy: -61.683 flat angles C4'-P-C4' energy: -68.113 flat angles P-C4'-P energy: -48.575 tors. eta vs tors. theta energy: -76.092 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -1240.071687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.071687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.071687 (E_RNA) where: Base-Base interactions energy: -691.582 where: short stacking energy: -270.624 Base-Backbone interact. energy: -0.999 local terms energy: -304.490654 where: bonds (distance) C4'-P energy: -52.459 bonds (distance) P-C4' energy: -62.521 flat angles C4'-P-C4' energy: -64.593 flat angles P-C4'-P energy: -53.949 tors. eta vs tors. theta energy: -70.969 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1525.045705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.045705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.845705 (E_RNA) where: Base-Base interactions energy: -898.379 where: short stacking energy: -359.109 Base-Backbone interact. energy: 0.820 local terms energy: -368.286291 where: bonds (distance) C4'-P energy: -69.501 bonds (distance) P-C4' energy: -61.176 flat angles C4'-P-C4' energy: -78.078 flat angles P-C4'-P energy: -55.041 tors. eta vs tors. theta energy: -104.490 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1507.115714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.115714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.515714 (E_RNA) where: Base-Base interactions energy: -893.208 where: short stacking energy: -359.601 Base-Backbone interact. energy: 0.156 local terms energy: -358.462872 where: bonds (distance) C4'-P energy: -66.487 bonds (distance) P-C4' energy: -60.625 flat angles C4'-P-C4' energy: -82.345 flat angles P-C4'-P energy: -43.210 tors. eta vs tors. theta energy: -105.795 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -1481.368671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.368671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.568671 (E_RNA) where: Base-Base interactions energy: -863.702 where: short stacking energy: -350.219 Base-Backbone interact. energy: -1.846 local terms energy: -362.020633 where: bonds (distance) C4'-P energy: -56.329 bonds (distance) P-C4' energy: -64.719 flat angles C4'-P-C4' energy: -79.242 flat angles P-C4'-P energy: -50.391 tors. eta vs tors. theta energy: -111.339 Dist. restrs. and SS energy: -253.800 (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: 179 Temperature: 1.050000 Total energy: -1453.643336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.643336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.443336 (E_RNA) where: Base-Base interactions energy: -827.227 where: short stacking energy: -332.574 Base-Backbone interact. energy: -0.437 local terms energy: -366.779280 where: bonds (distance) C4'-P energy: -78.310 bonds (distance) P-C4' energy: -64.859 flat angles C4'-P-C4' energy: -72.471 flat angles P-C4'-P energy: -48.327 tors. eta vs tors. theta energy: -102.813 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -1430.985003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.985003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.585003 (E_RNA) where: Base-Base interactions energy: -823.213 where: short stacking energy: -348.805 Base-Backbone interact. energy: -1.607 local terms energy: -348.765103 where: bonds (distance) C4'-P energy: -59.155 bonds (distance) P-C4' energy: -62.518 flat angles C4'-P-C4' energy: -76.959 flat angles P-C4'-P energy: -48.758 tors. eta vs tors. theta energy: -101.374 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -1364.673855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.673855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.273855 (E_RNA) where: Base-Base interactions energy: -798.274 where: short stacking energy: -321.330 Base-Backbone interact. energy: -0.657 local terms energy: -317.342502 where: bonds (distance) C4'-P energy: -49.579 bonds (distance) P-C4' energy: -53.578 flat angles C4'-P-C4' energy: -63.965 flat angles P-C4'-P energy: -43.680 tors. eta vs tors. theta energy: -106.540 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -1349.629317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.629317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.829317 (E_RNA) where: Base-Base interactions energy: -754.752 where: short stacking energy: -297.076 Base-Backbone interact. energy: -1.077 local terms energy: -340.000039 where: bonds (distance) C4'-P energy: -69.513 bonds (distance) P-C4' energy: -65.495 flat angles C4'-P-C4' energy: -70.593 flat angles P-C4'-P energy: -38.392 tors. eta vs tors. theta energy: -96.007 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -1281.008095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.008095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.208095 (E_RNA) where: Base-Base interactions energy: -753.723 where: short stacking energy: -293.005 Base-Backbone interact. energy: 0.615 local terms energy: -274.100475 where: bonds (distance) C4'-P energy: -47.609 bonds (distance) P-C4' energy: -52.349 flat angles C4'-P-C4' energy: -56.117 flat angles P-C4'-P energy: -36.727 tors. eta vs tors. theta energy: -81.299 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -1240.101996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.101996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.901996 (E_RNA) where: Base-Base interactions energy: -711.602 where: short stacking energy: -286.548 Base-Backbone interact. energy: -1.300 local terms energy: -277.000555 where: bonds (distance) C4'-P energy: -46.096 bonds (distance) P-C4' energy: -50.657 flat angles C4'-P-C4' energy: -57.692 flat angles P-C4'-P energy: -43.207 tors. eta vs tors. theta energy: -79.349 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -1204.580716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.580716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.180716 (E_RNA) where: Base-Base interactions energy: -673.382 where: short stacking energy: -259.119 Base-Backbone interact. energy: -1.513 local terms energy: -281.286525 where: bonds (distance) C4'-P energy: -48.822 bonds (distance) P-C4' energy: -43.155 flat angles C4'-P-C4' energy: -71.622 flat angles P-C4'-P energy: -47.854 tors. eta vs tors. theta energy: -69.835 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1532.815291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.815291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.615291 (E_RNA) where: Base-Base interactions energy: -889.437 where: short stacking energy: -362.421 Base-Backbone interact. energy: -0.910 local terms energy: -383.267832 where: bonds (distance) C4'-P energy: -64.883 bonds (distance) P-C4' energy: -73.692 flat angles C4'-P-C4' energy: -80.385 flat angles P-C4'-P energy: -59.018 tors. eta vs tors. theta energy: -105.290 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1508.185240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.185240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.785240 (E_RNA) where: Base-Base interactions energy: -902.035 where: short stacking energy: -351.220 Base-Backbone interact. energy: -0.929 local terms energy: -347.821652 where: bonds (distance) C4'-P energy: -62.919 bonds (distance) P-C4' energy: -61.612 flat angles C4'-P-C4' energy: -75.510 flat angles P-C4'-P energy: -49.068 tors. eta vs tors. theta energy: -98.713 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -1502.040022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.040022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.640022 (E_RNA) where: Base-Base interactions energy: -875.292 where: short stacking energy: -353.592 Base-Backbone interact. energy: -0.737 local terms energy: -368.611888 where: bonds (distance) C4'-P energy: -62.628 bonds (distance) P-C4' energy: -63.153 flat angles C4'-P-C4' energy: -72.732 flat angles P-C4'-P energy: -55.647 tors. eta vs tors. theta energy: -114.453 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -1437.934709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.934709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.734709 (E_RNA) where: Base-Base interactions energy: -845.569 where: short stacking energy: -326.632 Base-Backbone interact. energy: -0.658 local terms energy: -341.507849 where: bonds (distance) C4'-P energy: -54.175 bonds (distance) P-C4' energy: -64.827 flat angles C4'-P-C4' energy: -78.549 flat angles P-C4'-P energy: -46.196 tors. eta vs tors. theta energy: -97.760 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -1390.391618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.391618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.991618 (E_RNA) where: Base-Base interactions energy: -795.612 where: short stacking energy: -324.791 Base-Backbone interact. energy: 0.967 local terms energy: -338.346983 where: bonds (distance) C4'-P energy: -58.712 bonds (distance) P-C4' energy: -57.712 flat angles C4'-P-C4' energy: -78.368 flat angles P-C4'-P energy: -43.669 tors. eta vs tors. theta energy: -99.884 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -1415.874780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.874780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.074780 (E_RNA) where: Base-Base interactions energy: -858.260 where: short stacking energy: -361.719 Base-Backbone interact. energy: 1.424 local terms energy: -314.238145 where: bonds (distance) C4'-P energy: -54.264 bonds (distance) P-C4' energy: -42.072 flat angles C4'-P-C4' energy: -72.043 flat angles P-C4'-P energy: -42.539 tors. eta vs tors. theta energy: -103.321 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -1348.008200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.008200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.608200 (E_RNA) where: Base-Base interactions energy: -780.985 where: short stacking energy: -316.292 Base-Backbone interact. energy: -0.955 local terms energy: -317.668042 where: bonds (distance) C4'-P energy: -54.473 bonds (distance) P-C4' energy: -56.996 flat angles C4'-P-C4' energy: -67.060 flat angles P-C4'-P energy: -44.586 tors. eta vs tors. theta energy: -94.553 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -1299.385065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.385065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.785065 (E_RNA) where: Base-Base interactions energy: -741.576 where: short stacking energy: -301.070 Base-Backbone interact. energy: -0.385 local terms energy: -301.824117 where: bonds (distance) C4'-P energy: -44.627 bonds (distance) P-C4' energy: -64.301 flat angles C4'-P-C4' energy: -62.754 flat angles P-C4'-P energy: -41.508 tors. eta vs tors. theta energy: -88.634 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -1217.550539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.550539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.550539 (E_RNA) where: Base-Base interactions energy: -669.180 where: short stacking energy: -263.102 Base-Backbone interact. energy: -0.109 local terms energy: -296.261677 where: bonds (distance) C4'-P energy: -52.274 bonds (distance) P-C4' energy: -59.670 flat angles C4'-P-C4' energy: -60.840 flat angles P-C4'-P energy: -55.180 tors. eta vs tors. theta energy: -68.297 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -1225.894725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.894725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.494725 (E_RNA) where: Base-Base interactions energy: -706.453 where: short stacking energy: -287.830 Base-Backbone interact. energy: -0.913 local terms energy: -261.128420 where: bonds (distance) C4'-P energy: -37.390 bonds (distance) P-C4' energy: -38.343 flat angles C4'-P-C4' energy: -63.962 flat angles P-C4'-P energy: -38.552 tors. eta vs tors. theta energy: -82.882 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1553.227538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.227538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.827538 (E_RNA) where: Base-Base interactions energy: -903.066 where: short stacking energy: -365.615 Base-Backbone interact. energy: -3.603 local terms energy: -398.158777 where: bonds (distance) C4'-P energy: -71.513 bonds (distance) P-C4' energy: -76.952 flat angles C4'-P-C4' energy: -75.557 flat angles P-C4'-P energy: -61.349 tors. eta vs tors. theta energy: -112.787 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1491.328730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.328730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.528730 (E_RNA) where: Base-Base interactions energy: -873.920 where: short stacking energy: -352.360 Base-Backbone interact. energy: -0.728 local terms energy: -362.880237 where: bonds (distance) C4'-P energy: -56.707 bonds (distance) P-C4' energy: -69.931 flat angles C4'-P-C4' energy: -78.651 flat angles P-C4'-P energy: -51.094 tors. eta vs tors. theta energy: -106.497 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -1490.670830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.670830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.070830 (E_RNA) where: Base-Base interactions energy: -874.227 where: short stacking energy: -355.533 Base-Backbone interact. energy: -0.840 local terms energy: -360.004043 where: bonds (distance) C4'-P energy: -66.352 bonds (distance) P-C4' energy: -62.743 flat angles C4'-P-C4' energy: -76.772 flat angles P-C4'-P energy: -51.426 tors. eta vs tors. theta energy: -102.711 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -1457.204138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.204138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.604138 (E_RNA) where: Base-Base interactions energy: -847.807 where: short stacking energy: -331.789 Base-Backbone interact. energy: -0.239 local terms energy: -353.558192 where: bonds (distance) C4'-P energy: -58.237 bonds (distance) P-C4' energy: -58.697 flat angles C4'-P-C4' energy: -73.867 flat angles P-C4'-P energy: -55.756 tors. eta vs tors. theta energy: -107.002 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -1398.779536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.779536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.779536 (E_RNA) where: Base-Base interactions energy: -791.974 where: short stacking energy: -323.861 Base-Backbone interact. energy: 0.272 local terms energy: -355.077032 where: bonds (distance) C4'-P energy: -58.994 bonds (distance) P-C4' energy: -68.243 flat angles C4'-P-C4' energy: -75.457 flat angles P-C4'-P energy: -48.000 tors. eta vs tors. theta energy: -104.383 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -1376.470076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.470076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.670076 (E_RNA) where: Base-Base interactions energy: -797.979 where: short stacking energy: -331.392 Base-Backbone interact. energy: -0.792 local terms energy: -323.898849 where: bonds (distance) C4'-P energy: -51.687 bonds (distance) P-C4' energy: -61.440 flat angles C4'-P-C4' energy: -74.422 flat angles P-C4'-P energy: -39.882 tors. eta vs tors. theta energy: -96.467 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -1359.236835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.236835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.636835 (E_RNA) where: Base-Base interactions energy: -774.930 where: short stacking energy: -326.116 Base-Backbone interact. energy: -0.273 local terms energy: -328.434458 where: bonds (distance) C4'-P energy: -61.023 bonds (distance) P-C4' energy: -46.078 flat angles C4'-P-C4' energy: -72.027 flat angles P-C4'-P energy: -44.692 tors. eta vs tors. theta energy: -104.613 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -1278.760273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.760273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.360273 (E_RNA) where: Base-Base interactions energy: -733.867 where: short stacking energy: -296.434 Base-Backbone interact. energy: -1.069 local terms energy: -295.424208 where: bonds (distance) C4'-P energy: -51.303 bonds (distance) P-C4' energy: -58.841 flat angles C4'-P-C4' energy: -63.365 flat angles P-C4'-P energy: -39.490 tors. eta vs tors. theta energy: -82.424 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -1241.986974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.986974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.386974 (E_RNA) where: Base-Base interactions energy: -719.728 where: short stacking energy: -277.061 Base-Backbone interact. energy: -0.318 local terms energy: -275.340997 where: bonds (distance) C4'-P energy: -45.158 bonds (distance) P-C4' energy: -51.851 flat angles C4'-P-C4' energy: -61.120 flat angles P-C4'-P energy: -48.702 tors. eta vs tors. theta energy: -68.511 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -1250.026123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.026123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.826123 (E_RNA) where: Base-Base interactions energy: -723.895 where: short stacking energy: -287.403 Base-Backbone interact. energy: 2.129 local terms energy: -278.060637 where: bonds (distance) C4'-P energy: -55.908 bonds (distance) P-C4' energy: -38.598 flat angles C4'-P-C4' energy: -66.951 flat angles P-C4'-P energy: -34.081 tors. eta vs tors. theta energy: -82.523 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1543.667757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.667757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.467757 (E_RNA) where: Base-Base interactions energy: -896.259 where: short stacking energy: -368.949 Base-Backbone interact. energy: -0.177 local terms energy: -388.031492 where: bonds (distance) C4'-P energy: -66.858 bonds (distance) P-C4' energy: -73.305 flat angles C4'-P-C4' energy: -81.228 flat angles P-C4'-P energy: -56.726 tors. eta vs tors. theta energy: -109.915 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1489.862960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.862960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.862960 (E_RNA) where: Base-Base interactions energy: -857.546 where: short stacking energy: -364.548 Base-Backbone interact. energy: -2.726 local terms energy: -377.591244 where: bonds (distance) C4'-P energy: -68.712 bonds (distance) P-C4' energy: -70.838 flat angles C4'-P-C4' energy: -74.075 flat angles P-C4'-P energy: -53.161 tors. eta vs tors. theta energy: -110.805 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -1482.631719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.631719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.831719 (E_RNA) where: Base-Base interactions energy: -863.309 where: short stacking energy: -347.431 Base-Backbone interact. energy: -1.505 local terms energy: -364.017746 where: bonds (distance) C4'-P energy: -62.171 bonds (distance) P-C4' energy: -69.592 flat angles C4'-P-C4' energy: -73.812 flat angles P-C4'-P energy: -51.190 tors. eta vs tors. theta energy: -107.252 Dist. restrs. and SS energy: -253.800 (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: 182 Temperature: 1.050000 Total energy: -1454.234605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.234605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.834605 (E_RNA) where: Base-Base interactions energy: -822.020 where: short stacking energy: -336.331 Base-Backbone interact. energy: -0.989 local terms energy: -373.826153 where: bonds (distance) C4'-P energy: -66.512 bonds (distance) P-C4' energy: -67.302 flat angles C4'-P-C4' energy: -79.870 flat angles P-C4'-P energy: -57.182 tors. eta vs tors. theta energy: -102.960 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -1416.221268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.221268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.421268 (E_RNA) where: Base-Base interactions energy: -804.794 where: short stacking energy: -342.364 Base-Backbone interact. energy: -0.776 local terms energy: -356.850805 where: bonds (distance) C4'-P energy: -60.981 bonds (distance) P-C4' energy: -71.003 flat angles C4'-P-C4' energy: -71.258 flat angles P-C4'-P energy: -46.584 tors. eta vs tors. theta energy: -107.024 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -1377.372213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.372213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.172213 (E_RNA) where: Base-Base interactions energy: -797.300 where: short stacking energy: -321.989 Base-Backbone interact. energy: 0.809 local terms energy: -330.681600 where: bonds (distance) C4'-P energy: -56.804 bonds (distance) P-C4' energy: -50.462 flat angles C4'-P-C4' energy: -76.882 flat angles P-C4'-P energy: -47.295 tors. eta vs tors. theta energy: -99.239 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -1353.262656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.262656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.662656 (E_RNA) where: Base-Base interactions energy: -773.124 where: short stacking energy: -313.058 Base-Backbone interact. energy: -0.614 local terms energy: -323.925200 where: bonds (distance) C4'-P energy: -52.392 bonds (distance) P-C4' energy: -57.944 flat angles C4'-P-C4' energy: -78.552 flat angles P-C4'-P energy: -39.570 tors. eta vs tors. theta energy: -95.466 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -1281.965168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.965168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.565168 (E_RNA) where: Base-Base interactions energy: -724.038 where: short stacking energy: -282.837 Base-Backbone interact. energy: -1.990 local terms energy: -298.537202 where: bonds (distance) C4'-P energy: -61.946 bonds (distance) P-C4' energy: -47.716 flat angles C4'-P-C4' energy: -73.068 flat angles P-C4'-P energy: -37.873 tors. eta vs tors. theta energy: -77.934 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -1255.254478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.254478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.054478 (E_RNA) where: Base-Base interactions energy: -723.952 where: short stacking energy: -277.163 Base-Backbone interact. energy: 1.095 local terms energy: -282.196681 where: bonds (distance) C4'-P energy: -37.791 bonds (distance) P-C4' energy: -58.471 flat angles C4'-P-C4' energy: -70.617 flat angles P-C4'-P energy: -43.189 tors. eta vs tors. theta energy: -72.129 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -1230.098290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.098290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.698290 (E_RNA) where: Base-Base interactions energy: -688.669 where: short stacking energy: -264.675 Base-Backbone interact. energy: -1.787 local terms energy: -291.242557 where: bonds (distance) C4'-P energy: -51.769 bonds (distance) P-C4' energy: -60.070 flat angles C4'-P-C4' energy: -60.762 flat angles P-C4'-P energy: -41.885 tors. eta vs tors. theta energy: -76.757 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1537.211297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.211297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.011297 (E_RNA) where: Base-Base interactions energy: -902.485 where: short stacking energy: -349.923 Base-Backbone interact. energy: -3.094 local terms energy: -372.432713 where: bonds (distance) C4'-P energy: -72.417 bonds (distance) P-C4' energy: -61.210 flat angles C4'-P-C4' energy: -79.251 flat angles P-C4'-P energy: -49.313 tors. eta vs tors. theta energy: -110.242 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1493.087799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.087799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.487799 (E_RNA) where: Base-Base interactions energy: -866.617 where: short stacking energy: -360.046 Base-Backbone interact. energy: -0.895 local terms energy: -369.975751 where: bonds (distance) C4'-P energy: -63.617 bonds (distance) P-C4' energy: -59.611 flat angles C4'-P-C4' energy: -78.769 flat angles P-C4'-P energy: -59.268 tors. eta vs tors. theta energy: -108.709 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -1488.879252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.879252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.679252 (E_RNA) where: Base-Base interactions energy: -862.122 where: short stacking energy: -345.147 Base-Backbone interact. energy: -0.909 local terms energy: -366.647441 where: bonds (distance) C4'-P energy: -66.037 bonds (distance) P-C4' energy: -59.519 flat angles C4'-P-C4' energy: -76.986 flat angles P-C4'-P energy: -59.229 tors. eta vs tors. theta energy: -104.877 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -1435.118484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.118484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.918484 (E_RNA) where: Base-Base interactions energy: -825.403 where: short stacking energy: -339.941 Base-Backbone interact. energy: -1.493 local terms energy: -349.022078 where: bonds (distance) C4'-P energy: -51.069 bonds (distance) P-C4' energy: -65.243 flat angles C4'-P-C4' energy: -76.319 flat angles P-C4'-P energy: -47.045 tors. eta vs tors. theta energy: -109.345 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -1386.734230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.734230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.934230 (E_RNA) where: Base-Base interactions energy: -793.130 where: short stacking energy: -330.484 Base-Backbone interact. energy: -1.264 local terms energy: -338.539981 where: bonds (distance) C4'-P energy: -54.848 bonds (distance) P-C4' energy: -63.964 flat angles C4'-P-C4' energy: -71.251 flat angles P-C4'-P energy: -50.202 tors. eta vs tors. theta energy: -98.276 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -1373.603004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.603004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.803004 (E_RNA) where: Base-Base interactions energy: -796.003 where: short stacking energy: -317.203 Base-Backbone interact. energy: -0.519 local terms energy: -323.280588 where: bonds (distance) C4'-P energy: -57.007 bonds (distance) P-C4' energy: -59.939 flat angles C4'-P-C4' energy: -65.860 flat angles P-C4'-P energy: -43.178 tors. eta vs tors. theta energy: -97.297 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -1331.761956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.761956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.961956 (E_RNA) where: Base-Base interactions energy: -781.957 where: short stacking energy: -313.717 Base-Backbone interact. energy: 0.655 local terms energy: -296.660284 where: bonds (distance) C4'-P energy: -55.001 bonds (distance) P-C4' energy: -42.168 flat angles C4'-P-C4' energy: -63.555 flat angles P-C4'-P energy: -44.836 tors. eta vs tors. theta energy: -91.100 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -1283.917403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.917403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.317403 (E_RNA) where: Base-Base interactions energy: -743.662 where: short stacking energy: -315.680 Base-Backbone interact. energy: -0.702 local terms energy: -283.953341 where: bonds (distance) C4'-P energy: -45.819 bonds (distance) P-C4' energy: -58.956 flat angles C4'-P-C4' energy: -55.994 flat angles P-C4'-P energy: -40.479 tors. eta vs tors. theta energy: -82.706 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -1308.365120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.365120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.165120 (E_RNA) where: Base-Base interactions energy: -763.089 where: short stacking energy: -297.215 Base-Backbone interact. energy: -1.071 local terms energy: -285.005311 where: bonds (distance) C4'-P energy: -43.902 bonds (distance) P-C4' energy: -55.558 flat angles C4'-P-C4' energy: -60.522 flat angles P-C4'-P energy: -39.299 tors. eta vs tors. theta energy: -85.724 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -1217.178943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.178943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.578943 (E_RNA) where: Base-Base interactions energy: -686.881 where: short stacking energy: -254.156 Base-Backbone interact. energy: 2.913 local terms energy: -277.611451 where: bonds (distance) C4'-P energy: -55.744 bonds (distance) P-C4' energy: -65.726 flat angles C4'-P-C4' energy: -55.990 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -72.420 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1543.819568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.819568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.219568 (E_RNA) where: Base-Base interactions energy: -905.684 where: short stacking energy: -362.512 Base-Backbone interact. energy: -2.243 local terms energy: -380.292582 where: bonds (distance) C4'-P energy: -71.190 bonds (distance) P-C4' energy: -62.465 flat angles C4'-P-C4' energy: -80.943 flat angles P-C4'-P energy: -54.118 tors. eta vs tors. theta energy: -111.576 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1486.101355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.101355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.701355 (E_RNA) where: Base-Base interactions energy: -838.900 where: short stacking energy: -356.451 Base-Backbone interact. energy: -2.970 local terms energy: -386.830495 where: bonds (distance) C4'-P energy: -64.950 bonds (distance) P-C4' energy: -74.609 flat angles C4'-P-C4' energy: -79.905 flat angles P-C4'-P energy: -57.870 tors. eta vs tors. theta energy: -109.498 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -1463.335949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.335949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.335949 (E_RNA) where: Base-Base interactions energy: -852.891 where: short stacking energy: -344.203 Base-Backbone interact. energy: -1.290 local terms energy: -357.155171 where: bonds (distance) C4'-P energy: -60.328 bonds (distance) P-C4' energy: -65.853 flat angles C4'-P-C4' energy: -80.886 flat angles P-C4'-P energy: -52.479 tors. eta vs tors. theta energy: -97.610 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -1448.332993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.332993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.332993 (E_RNA) where: Base-Base interactions energy: -850.938 where: short stacking energy: -351.467 Base-Backbone interact. energy: -2.167 local terms energy: -352.228543 where: bonds (distance) C4'-P energy: -65.378 bonds (distance) P-C4' energy: -63.447 flat angles C4'-P-C4' energy: -76.086 flat angles P-C4'-P energy: -43.532 tors. eta vs tors. theta energy: -103.785 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -1408.416960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.416960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.216960 (E_RNA) where: Base-Base interactions energy: -810.129 where: short stacking energy: -333.639 Base-Backbone interact. energy: -0.655 local terms energy: -338.432492 where: bonds (distance) C4'-P energy: -44.921 bonds (distance) P-C4' energy: -73.813 flat angles C4'-P-C4' energy: -76.278 flat angles P-C4'-P energy: -41.603 tors. eta vs tors. theta energy: -101.817 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -1355.019656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.019656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.419656 (E_RNA) where: Base-Base interactions energy: -794.720 where: short stacking energy: -327.468 Base-Backbone interact. energy: -1.121 local terms energy: -312.578869 where: bonds (distance) C4'-P energy: -48.191 bonds (distance) P-C4' energy: -55.479 flat angles C4'-P-C4' energy: -68.431 flat angles P-C4'-P energy: -44.277 tors. eta vs tors. theta energy: -96.200 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -1333.204782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.204782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.404782 (E_RNA) where: Base-Base interactions energy: -765.960 where: short stacking energy: -312.776 Base-Backbone interact. energy: 1.150 local terms energy: -314.594677 where: bonds (distance) C4'-P energy: -61.455 bonds (distance) P-C4' energy: -54.606 flat angles C4'-P-C4' energy: -70.291 flat angles P-C4'-P energy: -35.454 tors. eta vs tors. theta energy: -92.788 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -1267.247907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.247907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.447907 (E_RNA) where: Base-Base interactions energy: -747.732 where: short stacking energy: -296.826 Base-Backbone interact. energy: -0.599 local terms energy: -265.116935 where: bonds (distance) C4'-P energy: -49.327 bonds (distance) P-C4' energy: -51.143 flat angles C4'-P-C4' energy: -56.960 flat angles P-C4'-P energy: -33.172 tors. eta vs tors. theta energy: -74.515 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -1295.484816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.484816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.684816 (E_RNA) where: Base-Base interactions energy: -732.186 where: short stacking energy: -291.588 Base-Backbone interact. energy: -1.266 local terms energy: -308.232428 where: bonds (distance) C4'-P energy: -62.420 bonds (distance) P-C4' energy: -48.165 flat angles C4'-P-C4' energy: -61.167 flat angles P-C4'-P energy: -45.815 tors. eta vs tors. theta energy: -90.665 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -1227.020965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.020965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.420965 (E_RNA) where: Base-Base interactions energy: -691.134 where: short stacking energy: -274.558 Base-Backbone interact. energy: -2.134 local terms energy: -278.152772 where: bonds (distance) C4'-P energy: -45.787 bonds (distance) P-C4' energy: -63.641 flat angles C4'-P-C4' energy: -62.981 flat angles P-C4'-P energy: -32.733 tors. eta vs tors. theta energy: -73.010 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1550.026200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.026200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.626200 (E_RNA) where: Base-Base interactions energy: -907.752 where: short stacking energy: -375.401 Base-Backbone interact. energy: -1.304 local terms energy: -383.569785 where: bonds (distance) C4'-P energy: -74.937 bonds (distance) P-C4' energy: -70.180 flat angles C4'-P-C4' energy: -77.079 flat angles P-C4'-P energy: -53.466 tors. eta vs tors. theta energy: -107.908 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1495.376164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.376164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.776164 (E_RNA) where: Base-Base interactions energy: -871.803 where: short stacking energy: -356.802 Base-Backbone interact. energy: -1.402 local terms energy: -366.571788 where: bonds (distance) C4'-P energy: -66.348 bonds (distance) P-C4' energy: -69.234 flat angles C4'-P-C4' energy: -77.359 flat angles P-C4'-P energy: -51.770 tors. eta vs tors. theta energy: -101.861 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -1460.603755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.603755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.203755 (E_RNA) where: Base-Base interactions energy: -829.365 where: short stacking energy: -337.760 Base-Backbone interact. energy: 0.196 local terms energy: -374.034856 where: bonds (distance) C4'-P energy: -74.216 bonds (distance) P-C4' energy: -71.707 flat angles C4'-P-C4' energy: -73.269 flat angles P-C4'-P energy: -50.932 tors. eta vs tors. theta energy: -103.911 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -1447.269888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.269888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.869888 (E_RNA) where: Base-Base interactions energy: -846.972 where: short stacking energy: -351.559 Base-Backbone interact. energy: -0.725 local terms energy: -351.173383 where: bonds (distance) C4'-P energy: -56.305 bonds (distance) P-C4' energy: -58.781 flat angles C4'-P-C4' energy: -74.770 flat angles P-C4'-P energy: -50.920 tors. eta vs tors. theta energy: -110.398 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -1392.966958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.966958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.566958 (E_RNA) where: Base-Base interactions energy: -798.307 where: short stacking energy: -325.330 Base-Backbone interact. energy: -1.188 local terms energy: -336.071713 where: bonds (distance) C4'-P energy: -54.227 bonds (distance) P-C4' energy: -75.232 flat angles C4'-P-C4' energy: -63.996 flat angles P-C4'-P energy: -47.929 tors. eta vs tors. theta energy: -94.687 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -1374.796654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.796654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.796654 (E_RNA) where: Base-Base interactions energy: -772.452 where: short stacking energy: -316.978 Base-Backbone interact. energy: -2.351 local terms energy: -347.994005 where: bonds (distance) C4'-P energy: -59.456 bonds (distance) P-C4' energy: -68.602 flat angles C4'-P-C4' energy: -79.351 flat angles P-C4'-P energy: -42.854 tors. eta vs tors. theta energy: -97.731 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -1321.533622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.533622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.333622 (E_RNA) where: Base-Base interactions energy: -738.841 where: short stacking energy: -296.075 Base-Backbone interact. energy: -1.242 local terms energy: -331.250484 where: bonds (distance) C4'-P energy: -64.596 bonds (distance) P-C4' energy: -61.933 flat angles C4'-P-C4' energy: -71.053 flat angles P-C4'-P energy: -43.379 tors. eta vs tors. theta energy: -90.290 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -1305.941676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.941676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.341676 (E_RNA) where: Base-Base interactions energy: -767.174 where: short stacking energy: -313.559 Base-Backbone interact. energy: -1.284 local terms energy: -290.882997 where: bonds (distance) C4'-P energy: -45.888 bonds (distance) P-C4' energy: -44.061 flat angles C4'-P-C4' energy: -62.537 flat angles P-C4'-P energy: -49.003 tors. eta vs tors. theta energy: -89.394 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -1257.793827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.793827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.793827 (E_RNA) where: Base-Base interactions energy: -706.142 where: short stacking energy: -281.893 Base-Backbone interact. energy: -0.684 local terms energy: -298.967557 where: bonds (distance) C4'-P energy: -39.441 bonds (distance) P-C4' energy: -67.412 flat angles C4'-P-C4' energy: -62.164 flat angles P-C4'-P energy: -51.116 tors. eta vs tors. theta energy: -78.834 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -1207.952244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.952244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.952244 (E_RNA) where: Base-Base interactions energy: -687.996 where: short stacking energy: -272.787 Base-Backbone interact. energy: -0.429 local terms energy: -276.527380 where: bonds (distance) C4'-P energy: -57.325 bonds (distance) P-C4' energy: -58.432 flat angles C4'-P-C4' energy: -64.305 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -74.034 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1534.990390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.990390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.590390 (E_RNA) where: Base-Base interactions energy: -894.347 where: short stacking energy: -370.727 Base-Backbone interact. energy: -1.719 local terms energy: -381.524361 where: bonds (distance) C4'-P energy: -72.325 bonds (distance) P-C4' energy: -69.081 flat angles C4'-P-C4' energy: -81.072 flat angles P-C4'-P energy: -46.389 tors. eta vs tors. theta energy: -112.657 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1483.338732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.338732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.738732 (E_RNA) where: Base-Base interactions energy: -853.243 where: short stacking energy: -356.859 Base-Backbone interact. energy: -0.604 local terms energy: -373.891977 where: bonds (distance) C4'-P energy: -57.295 bonds (distance) P-C4' energy: -70.164 flat angles C4'-P-C4' energy: -78.832 flat angles P-C4'-P energy: -54.375 tors. eta vs tors. theta energy: -113.226 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -1461.202194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.202194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.802194 (E_RNA) where: Base-Base interactions energy: -837.566 where: short stacking energy: -354.222 Base-Backbone interact. energy: -1.040 local terms energy: -365.196366 where: bonds (distance) C4'-P energy: -64.502 bonds (distance) P-C4' energy: -67.686 flat angles C4'-P-C4' energy: -69.572 flat angles P-C4'-P energy: -52.542 tors. eta vs tors. theta energy: -110.894 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -1430.993510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.993510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.593510 (E_RNA) where: Base-Base interactions energy: -815.493 where: short stacking energy: -340.042 Base-Backbone interact. energy: -2.022 local terms energy: -356.077938 where: bonds (distance) C4'-P energy: -59.218 bonds (distance) P-C4' energy: -78.931 flat angles C4'-P-C4' energy: -62.569 flat angles P-C4'-P energy: -53.085 tors. eta vs tors. theta energy: -102.275 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -1400.448470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.448470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.248470 (E_RNA) where: Base-Base interactions energy: -797.654 where: short stacking energy: -331.297 Base-Backbone interact. energy: -1.103 local terms energy: -351.491238 where: bonds (distance) C4'-P energy: -74.499 bonds (distance) P-C4' energy: -60.132 flat angles C4'-P-C4' energy: -70.916 flat angles P-C4'-P energy: -39.726 tors. eta vs tors. theta energy: -106.218 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -1379.922027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.922027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.922027 (E_RNA) where: Base-Base interactions energy: -777.121 where: short stacking energy: -311.306 Base-Backbone interact. energy: -0.673 local terms energy: -350.128539 where: bonds (distance) C4'-P energy: -63.426 bonds (distance) P-C4' energy: -54.145 flat angles C4'-P-C4' energy: -82.419 flat angles P-C4'-P energy: -53.595 tors. eta vs tors. theta energy: -96.543 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -1341.501092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.501092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.101092 (E_RNA) where: Base-Base interactions energy: -749.026 where: short stacking energy: -314.975 Base-Backbone interact. energy: 1.042 local terms energy: -336.116800 where: bonds (distance) C4'-P energy: -65.613 bonds (distance) P-C4' energy: -63.853 flat angles C4'-P-C4' energy: -62.000 flat angles P-C4'-P energy: -58.278 tors. eta vs tors. theta energy: -86.373 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -1295.575114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.575114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.975114 (E_RNA) where: Base-Base interactions energy: -734.527 where: short stacking energy: -286.573 Base-Backbone interact. energy: -0.882 local terms energy: -304.566174 where: bonds (distance) C4'-P energy: -53.658 bonds (distance) P-C4' energy: -74.958 flat angles C4'-P-C4' energy: -63.682 flat angles P-C4'-P energy: -36.723 tors. eta vs tors. theta energy: -75.546 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -1274.449238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.449238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.049238 (E_RNA) where: Base-Base interactions energy: -708.061 where: short stacking energy: -291.825 Base-Backbone interact. energy: -1.029 local terms energy: -307.959656 where: bonds (distance) C4'-P energy: -59.280 bonds (distance) P-C4' energy: -55.859 flat angles C4'-P-C4' energy: -65.924 flat angles P-C4'-P energy: -40.370 tors. eta vs tors. theta energy: -86.527 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -1236.010783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.010783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.410783 (E_RNA) where: Base-Base interactions energy: -697.369 where: short stacking energy: -264.241 Base-Backbone interact. energy: 3.284 local terms energy: -295.326532 where: bonds (distance) C4'-P energy: -57.770 bonds (distance) P-C4' energy: -62.153 flat angles C4'-P-C4' energy: -53.104 flat angles P-C4'-P energy: -39.168 tors. eta vs tors. theta energy: -83.132 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1535.332376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.332376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.732376 (E_RNA) where: Base-Base interactions energy: -894.310 where: short stacking energy: -372.622 Base-Backbone interact. energy: -0.948 local terms energy: -384.473884 where: bonds (distance) C4'-P energy: -75.058 bonds (distance) P-C4' energy: -69.938 flat angles C4'-P-C4' energy: -77.376 flat angles P-C4'-P energy: -50.726 tors. eta vs tors. theta energy: -111.375 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1497.502596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.502596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.102596 (E_RNA) where: Base-Base interactions energy: -879.771 where: short stacking energy: -346.370 Base-Backbone interact. energy: -1.097 local terms energy: -359.234375 where: bonds (distance) C4'-P energy: -58.296 bonds (distance) P-C4' energy: -62.358 flat angles C4'-P-C4' energy: -83.846 flat angles P-C4'-P energy: -46.773 tors. eta vs tors. theta energy: -107.962 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -1470.831171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.831171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.431171 (E_RNA) where: Base-Base interactions energy: -851.404 where: short stacking energy: -376.161 Base-Backbone interact. energy: -0.776 local terms energy: -370.250894 where: bonds (distance) C4'-P energy: -71.799 bonds (distance) P-C4' energy: -71.490 flat angles C4'-P-C4' energy: -66.998 flat angles P-C4'-P energy: -51.278 tors. eta vs tors. theta energy: -108.686 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -1438.764946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.764946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.364946 (E_RNA) where: Base-Base interactions energy: -843.939 where: short stacking energy: -345.067 Base-Backbone interact. energy: 5.527 local terms energy: -342.953338 where: bonds (distance) C4'-P energy: -51.238 bonds (distance) P-C4' energy: -70.037 flat angles C4'-P-C4' energy: -73.668 flat angles P-C4'-P energy: -48.241 tors. eta vs tors. theta energy: -99.770 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -1406.581452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.581452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.381452 (E_RNA) where: Base-Base interactions energy: -804.456 where: short stacking energy: -333.721 Base-Backbone interact. energy: 0.244 local terms energy: -343.169636 where: bonds (distance) C4'-P energy: -63.261 bonds (distance) P-C4' energy: -58.267 flat angles C4'-P-C4' energy: -71.000 flat angles P-C4'-P energy: -49.496 tors. eta vs tors. theta energy: -101.145 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -1346.536278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.536278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.136278 (E_RNA) where: Base-Base interactions energy: -761.246 where: short stacking energy: -289.922 Base-Backbone interact. energy: -0.596 local terms energy: -327.294932 where: bonds (distance) C4'-P energy: -53.708 bonds (distance) P-C4' energy: -56.942 flat angles C4'-P-C4' energy: -68.972 flat angles P-C4'-P energy: -53.157 tors. eta vs tors. theta energy: -94.515 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -1349.888156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.888156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.888156 (E_RNA) where: Base-Base interactions energy: -767.832 where: short stacking energy: -311.751 Base-Backbone interact. energy: -1.331 local terms energy: -328.725891 where: bonds (distance) C4'-P energy: -49.651 bonds (distance) P-C4' energy: -67.208 flat angles C4'-P-C4' energy: -68.801 flat angles P-C4'-P energy: -49.286 tors. eta vs tors. theta energy: -93.780 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -1302.812478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.812478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.212478 (E_RNA) where: Base-Base interactions energy: -742.653 where: short stacking energy: -302.326 Base-Backbone interact. energy: -1.433 local terms energy: -303.125894 where: bonds (distance) C4'-P energy: -54.960 bonds (distance) P-C4' energy: -52.274 flat angles C4'-P-C4' energy: -62.922 flat angles P-C4'-P energy: -43.448 tors. eta vs tors. theta energy: -89.522 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -1235.742602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.742602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.342602 (E_RNA) where: Base-Base interactions energy: -698.060 where: short stacking energy: -285.345 Base-Backbone interact. energy: 0.341 local terms energy: -280.623678 where: bonds (distance) C4'-P energy: -47.302 bonds (distance) P-C4' energy: -59.929 flat angles C4'-P-C4' energy: -58.672 flat angles P-C4'-P energy: -39.690 tors. eta vs tors. theta energy: -75.032 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -1238.137932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.137932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.137932 (E_RNA) where: Base-Base interactions energy: -677.352 where: short stacking energy: -277.715 Base-Backbone interact. energy: -0.855 local terms energy: -307.930789 where: bonds (distance) C4'-P energy: -54.531 bonds (distance) P-C4' energy: -65.367 flat angles C4'-P-C4' energy: -61.969 flat angles P-C4'-P energy: -49.330 tors. eta vs tors. theta energy: -76.734 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1536.182268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.182268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.782268 (E_RNA) where: Base-Base interactions energy: -913.659 where: short stacking energy: -362.196 Base-Backbone interact. energy: 0.084 local terms energy: -374.206892 where: bonds (distance) C4'-P energy: -68.476 bonds (distance) P-C4' energy: -65.127 flat angles C4'-P-C4' energy: -76.570 flat angles P-C4'-P energy: -52.428 tors. eta vs tors. theta energy: -111.606 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1518.798533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.798533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.598533 (E_RNA) where: Base-Base interactions energy: -898.111 where: short stacking energy: -360.607 Base-Backbone interact. energy: -1.584 local terms energy: -359.903436 where: bonds (distance) C4'-P energy: -71.461 bonds (distance) P-C4' energy: -57.374 flat angles C4'-P-C4' energy: -78.074 flat angles P-C4'-P energy: -42.782 tors. eta vs tors. theta energy: -110.213 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -1471.665483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.665483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.865483 (E_RNA) where: Base-Base interactions energy: -848.625 where: short stacking energy: -342.171 Base-Backbone interact. energy: -1.108 local terms energy: -368.132534 where: bonds (distance) C4'-P energy: -69.934 bonds (distance) P-C4' energy: -64.802 flat angles C4'-P-C4' energy: -73.855 flat angles P-C4'-P energy: -55.169 tors. eta vs tors. theta energy: -104.372 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -1432.229475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.229475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.229475 (E_RNA) where: Base-Base interactions energy: -833.183 where: short stacking energy: -327.618 Base-Backbone interact. energy: -0.661 local terms energy: -346.385756 where: bonds (distance) C4'-P energy: -60.155 bonds (distance) P-C4' energy: -62.852 flat angles C4'-P-C4' energy: -72.849 flat angles P-C4'-P energy: -46.717 tors. eta vs tors. theta energy: -103.814 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -1404.236172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.236172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.436172 (E_RNA) where: Base-Base interactions energy: -821.581 where: short stacking energy: -324.663 Base-Backbone interact. energy: -0.950 local terms energy: -327.905155 where: bonds (distance) C4'-P energy: -64.804 bonds (distance) P-C4' energy: -54.770 flat angles C4'-P-C4' energy: -63.841 flat angles P-C4'-P energy: -46.269 tors. eta vs tors. theta energy: -98.221 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -1384.750260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.750260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.150260 (E_RNA) where: Base-Base interactions energy: -803.822 where: short stacking energy: -322.747 Base-Backbone interact. energy: -0.496 local terms energy: -324.831596 where: bonds (distance) C4'-P energy: -62.720 bonds (distance) P-C4' energy: -57.083 flat angles C4'-P-C4' energy: -70.233 flat angles P-C4'-P energy: -34.979 tors. eta vs tors. theta energy: -99.816 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -1355.194636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.194636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.994636 (E_RNA) where: Base-Base interactions energy: -770.437 where: short stacking energy: -303.409 Base-Backbone interact. energy: -0.632 local terms energy: -333.925515 where: bonds (distance) C4'-P energy: -60.662 bonds (distance) P-C4' energy: -54.416 flat angles C4'-P-C4' energy: -76.698 flat angles P-C4'-P energy: -44.039 tors. eta vs tors. theta energy: -98.111 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -1337.033587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.033587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.433587 (E_RNA) where: Base-Base interactions energy: -745.456 where: short stacking energy: -299.296 Base-Backbone interact. energy: -0.400 local terms energy: -335.577566 where: bonds (distance) C4'-P energy: -63.634 bonds (distance) P-C4' energy: -55.250 flat angles C4'-P-C4' energy: -67.895 flat angles P-C4'-P energy: -53.567 tors. eta vs tors. theta energy: -95.231 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -1276.327941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.327941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.727941 (E_RNA) where: Base-Base interactions energy: -727.676 where: short stacking energy: -298.228 Base-Backbone interact. energy: 4.713 local terms energy: -297.764174 where: bonds (distance) C4'-P energy: -58.868 bonds (distance) P-C4' energy: -57.879 flat angles C4'-P-C4' energy: -63.708 flat angles P-C4'-P energy: -44.846 tors. eta vs tors. theta energy: -72.463 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -1252.094521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.094521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.494521 (E_RNA) where: Base-Base interactions energy: -710.055 where: short stacking energy: -284.592 Base-Backbone interact. energy: -1.157 local terms energy: -285.282167 where: bonds (distance) C4'-P energy: -53.021 bonds (distance) P-C4' energy: -49.719 flat angles C4'-P-C4' energy: -61.010 flat angles P-C4'-P energy: -32.147 tors. eta vs tors. theta energy: -89.386 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1540.891434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.891434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.691434 (E_RNA) where: Base-Base interactions energy: -915.377 where: short stacking energy: -364.938 Base-Backbone interact. energy: -1.767 local terms energy: -373.547389 where: bonds (distance) C4'-P energy: -67.108 bonds (distance) P-C4' energy: -74.849 flat angles C4'-P-C4' energy: -76.417 flat angles P-C4'-P energy: -49.675 tors. eta vs tors. theta energy: -105.499 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1518.363318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.363318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.963318 (E_RNA) where: Base-Base interactions energy: -901.779 where: short stacking energy: -363.687 Base-Backbone interact. energy: -0.206 local terms energy: -358.977803 where: bonds (distance) C4'-P energy: -64.134 bonds (distance) P-C4' energy: -61.537 flat angles C4'-P-C4' energy: -71.546 flat angles P-C4'-P energy: -53.159 tors. eta vs tors. theta energy: -108.603 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -1474.142739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.142739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.542739 (E_RNA) where: Base-Base interactions energy: -851.395 where: short stacking energy: -349.898 Base-Backbone interact. energy: -0.462 local terms energy: -366.685626 where: bonds (distance) C4'-P energy: -59.066 bonds (distance) P-C4' energy: -71.980 flat angles C4'-P-C4' energy: -71.362 flat angles P-C4'-P energy: -51.219 tors. eta vs tors. theta energy: -113.058 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -1413.277738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.277738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.477738 (E_RNA) where: Base-Base interactions energy: -813.522 where: short stacking energy: -332.933 Base-Backbone interact. energy: 0.085 local terms energy: -346.041337 where: bonds (distance) C4'-P energy: -69.960 bonds (distance) P-C4' energy: -61.984 flat angles C4'-P-C4' energy: -70.026 flat angles P-C4'-P energy: -52.267 tors. eta vs tors. theta energy: -91.805 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -1400.518516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.518516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.118516 (E_RNA) where: Base-Base interactions energy: -810.273 where: short stacking energy: -325.839 Base-Backbone interact. energy: -0.695 local terms energy: -332.150436 where: bonds (distance) C4'-P energy: -58.106 bonds (distance) P-C4' energy: -60.737 flat angles C4'-P-C4' energy: -66.545 flat angles P-C4'-P energy: -54.117 tors. eta vs tors. theta energy: -92.645 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -1358.025706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.025706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.625706 (E_RNA) where: Base-Base interactions energy: -762.702 where: short stacking energy: -324.173 Base-Backbone interact. energy: 3.031 local terms energy: -340.953803 where: bonds (distance) C4'-P energy: -60.278 bonds (distance) P-C4' energy: -67.036 flat angles C4'-P-C4' energy: -76.526 flat angles P-C4'-P energy: -41.912 tors. eta vs tors. theta energy: -95.202 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -1314.974428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.974428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.774428 (E_RNA) where: Base-Base interactions energy: -733.544 where: short stacking energy: -291.995 Base-Backbone interact. energy: 0.747 local terms energy: -322.977712 where: bonds (distance) C4'-P energy: -55.821 bonds (distance) P-C4' energy: -63.371 flat angles C4'-P-C4' energy: -75.745 flat angles P-C4'-P energy: -47.215 tors. eta vs tors. theta energy: -80.825 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -1319.311321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.311321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.111321 (E_RNA) where: Base-Base interactions energy: -749.826 where: short stacking energy: -300.268 Base-Backbone interact. energy: -0.098 local terms energy: -319.187357 where: bonds (distance) C4'-P energy: -50.469 bonds (distance) P-C4' energy: -56.704 flat angles C4'-P-C4' energy: -61.278 flat angles P-C4'-P energy: -56.087 tors. eta vs tors. theta energy: -94.649 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -1247.802101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.802101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.802101 (E_RNA) where: Base-Base interactions energy: -713.364 where: short stacking energy: -282.355 Base-Backbone interact. energy: 0.931 local terms energy: -283.368718 where: bonds (distance) C4'-P energy: -53.874 bonds (distance) P-C4' energy: -60.219 flat angles C4'-P-C4' energy: -63.638 flat angles P-C4'-P energy: -32.341 tors. eta vs tors. theta energy: -73.296 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -1219.191323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.191323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.391323 (E_RNA) where: Base-Base interactions energy: -694.142 where: short stacking energy: -272.848 Base-Backbone interact. energy: -1.441 local terms energy: -278.808540 where: bonds (distance) C4'-P energy: -56.708 bonds (distance) P-C4' energy: -42.740 flat angles C4'-P-C4' energy: -62.598 flat angles P-C4'-P energy: -36.931 tors. eta vs tors. theta energy: -79.832 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1534.229956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.229956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.029956 (E_RNA) where: Base-Base interactions energy: -888.346 where: short stacking energy: -359.673 Base-Backbone interact. energy: 1.269 local terms energy: -387.952844 where: bonds (distance) C4'-P energy: -64.280 bonds (distance) P-C4' energy: -67.760 flat angles C4'-P-C4' energy: -87.282 flat angles P-C4'-P energy: -57.766 tors. eta vs tors. theta energy: -110.865 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1496.554886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.554886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.554886 (E_RNA) where: Base-Base interactions energy: -884.580 where: short stacking energy: -363.765 Base-Backbone interact. energy: -0.584 local terms energy: -359.391071 where: bonds (distance) C4'-P energy: -62.748 bonds (distance) P-C4' energy: -66.315 flat angles C4'-P-C4' energy: -85.508 flat angles P-C4'-P energy: -38.988 tors. eta vs tors. theta energy: -105.832 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -1464.831626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.831626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.431626 (E_RNA) where: Base-Base interactions energy: -838.191 where: short stacking energy: -340.016 Base-Backbone interact. energy: -0.256 local terms energy: -368.984697 where: bonds (distance) C4'-P energy: -70.543 bonds (distance) P-C4' energy: -64.460 flat angles C4'-P-C4' energy: -78.354 flat angles P-C4'-P energy: -48.915 tors. eta vs tors. theta energy: -106.712 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -1443.155169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.155169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.955169 (E_RNA) where: Base-Base interactions energy: -826.909 where: short stacking energy: -354.129 Base-Backbone interact. energy: -0.842 local terms energy: -365.203965 where: bonds (distance) C4'-P energy: -59.149 bonds (distance) P-C4' energy: -63.201 flat angles C4'-P-C4' energy: -81.239 flat angles P-C4'-P energy: -55.181 tors. eta vs tors. theta energy: -106.433 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -1412.957141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.957141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.357141 (E_RNA) where: Base-Base interactions energy: -816.912 where: short stacking energy: -328.858 Base-Backbone interact. energy: -1.004 local terms energy: -339.441695 where: bonds (distance) C4'-P energy: -57.062 bonds (distance) P-C4' energy: -66.167 flat angles C4'-P-C4' energy: -76.096 flat angles P-C4'-P energy: -48.076 tors. eta vs tors. theta energy: -92.041 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -1360.764149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.764149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.764149 (E_RNA) where: Base-Base interactions energy: -779.997 where: short stacking energy: -306.303 Base-Backbone interact. energy: -2.070 local terms energy: -326.697806 where: bonds (distance) C4'-P energy: -60.814 bonds (distance) P-C4' energy: -63.689 flat angles C4'-P-C4' energy: -76.864 flat angles P-C4'-P energy: -37.513 tors. eta vs tors. theta energy: -87.817 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -1332.226169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.226169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.626169 (E_RNA) where: Base-Base interactions energy: -767.774 where: short stacking energy: -328.997 Base-Backbone interact. energy: 0.368 local terms energy: -309.220529 where: bonds (distance) C4'-P energy: -52.399 bonds (distance) P-C4' energy: -63.625 flat angles C4'-P-C4' energy: -60.551 flat angles P-C4'-P energy: -34.355 tors. eta vs tors. theta energy: -98.290 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -1311.739935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.739935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.739935 (E_RNA) where: Base-Base interactions energy: -756.196 where: short stacking energy: -294.258 Base-Backbone interact. energy: -0.232 local terms energy: -303.311309 where: bonds (distance) C4'-P energy: -62.012 bonds (distance) P-C4' energy: -59.951 flat angles C4'-P-C4' energy: -62.398 flat angles P-C4'-P energy: -35.018 tors. eta vs tors. theta energy: -83.933 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -1244.611607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.611607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.011607 (E_RNA) where: Base-Base interactions energy: -711.066 where: short stacking energy: -269.130 Base-Backbone interact. energy: -1.866 local terms energy: -276.079406 where: bonds (distance) C4'-P energy: -48.707 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -62.062 flat angles P-C4'-P energy: -43.305 tors. eta vs tors. theta energy: -75.194 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -1222.213677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.213677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.613677 (E_RNA) where: Base-Base interactions energy: -701.830 where: short stacking energy: -275.776 Base-Backbone interact. energy: 2.997 local terms energy: -276.781501 where: bonds (distance) C4'-P energy: -51.136 bonds (distance) P-C4' energy: -52.407 flat angles C4'-P-C4' energy: -65.411 flat angles P-C4'-P energy: -30.006 tors. eta vs tors. theta energy: -77.821 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1531.261763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.261763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.661763 (E_RNA) where: Base-Base interactions energy: -905.039 where: short stacking energy: -360.468 Base-Backbone interact. energy: -0.672 local terms energy: -369.950522 where: bonds (distance) C4'-P energy: -68.501 bonds (distance) P-C4' energy: -61.847 flat angles C4'-P-C4' energy: -78.140 flat angles P-C4'-P energy: -54.559 tors. eta vs tors. theta energy: -106.904 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1509.043103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.043103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.643103 (E_RNA) where: Base-Base interactions energy: -870.327 where: short stacking energy: -367.125 Base-Backbone interact. energy: -2.307 local terms energy: -379.008602 where: bonds (distance) C4'-P energy: -65.919 bonds (distance) P-C4' energy: -67.841 flat angles C4'-P-C4' energy: -84.340 flat angles P-C4'-P energy: -53.132 tors. eta vs tors. theta energy: -107.776 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -1463.899129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.899129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.499129 (E_RNA) where: Base-Base interactions energy: -854.805 where: short stacking energy: -344.026 Base-Backbone interact. energy: 0.694 local terms energy: -352.387695 where: bonds (distance) C4'-P energy: -64.659 bonds (distance) P-C4' energy: -66.804 flat angles C4'-P-C4' energy: -72.664 flat angles P-C4'-P energy: -42.387 tors. eta vs tors. theta energy: -105.874 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -1426.388042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.388042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.588042 (E_RNA) where: Base-Base interactions energy: -830.296 where: short stacking energy: -334.582 Base-Backbone interact. energy: -0.627 local terms energy: -341.665163 where: bonds (distance) C4'-P energy: -65.687 bonds (distance) P-C4' energy: -56.392 flat angles C4'-P-C4' energy: -68.012 flat angles P-C4'-P energy: -52.532 tors. eta vs tors. theta energy: -99.042 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -1407.994611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.994611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.194611 (E_RNA) where: Base-Base interactions energy: -815.426 where: short stacking energy: -324.511 Base-Backbone interact. energy: -0.951 local terms energy: -337.818539 where: bonds (distance) C4'-P energy: -60.023 bonds (distance) P-C4' energy: -61.214 flat angles C4'-P-C4' energy: -71.641 flat angles P-C4'-P energy: -54.380 tors. eta vs tors. theta energy: -90.560 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -1370.729433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.729433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.329433 (E_RNA) where: Base-Base interactions energy: -781.076 where: short stacking energy: -318.574 Base-Backbone interact. energy: -0.068 local terms energy: -332.185406 where: bonds (distance) C4'-P energy: -47.041 bonds (distance) P-C4' energy: -65.205 flat angles C4'-P-C4' energy: -79.222 flat angles P-C4'-P energy: -47.774 tors. eta vs tors. theta energy: -92.944 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -1335.740058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.740058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.140058 (E_RNA) where: Base-Base interactions energy: -766.702 where: short stacking energy: -313.680 Base-Backbone interact. energy: -1.054 local terms energy: -312.383625 where: bonds (distance) C4'-P energy: -59.274 bonds (distance) P-C4' energy: -52.646 flat angles C4'-P-C4' energy: -65.561 flat angles P-C4'-P energy: -38.654 tors. eta vs tors. theta energy: -96.250 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -1263.244964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.244964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.244964 (E_RNA) where: Base-Base interactions energy: -713.047 where: short stacking energy: -290.509 Base-Backbone interact. energy: 0.484 local terms energy: -298.682058 where: bonds (distance) C4'-P energy: -50.682 bonds (distance) P-C4' energy: -58.271 flat angles C4'-P-C4' energy: -67.178 flat angles P-C4'-P energy: -43.548 tors. eta vs tors. theta energy: -79.003 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -1280.586339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.586339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.186339 (E_RNA) where: Base-Base interactions energy: -731.559 where: short stacking energy: -291.907 Base-Backbone interact. energy: -2.785 local terms energy: -288.842261 where: bonds (distance) C4'-P energy: -52.850 bonds (distance) P-C4' energy: -49.458 flat angles C4'-P-C4' energy: -67.522 flat angles P-C4'-P energy: -35.423 tors. eta vs tors. theta energy: -83.590 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -1213.209132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.209132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.809132 (E_RNA) where: Base-Base interactions energy: -684.170 where: short stacking energy: -275.947 Base-Backbone interact. energy: 4.321 local terms energy: -284.959945 where: bonds (distance) C4'-P energy: -59.357 bonds (distance) P-C4' energy: -48.017 flat angles C4'-P-C4' energy: -61.355 flat angles P-C4'-P energy: -39.287 tors. eta vs tors. theta energy: -76.944 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1545.638824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.638824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.038824 (E_RNA) where: Base-Base interactions energy: -904.529 where: short stacking energy: -364.690 Base-Backbone interact. energy: -1.703 local terms energy: -383.807148 where: bonds (distance) C4'-P energy: -75.592 bonds (distance) P-C4' energy: -67.527 flat angles C4'-P-C4' energy: -77.648 flat angles P-C4'-P energy: -50.397 tors. eta vs tors. theta energy: -112.643 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1492.701116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.701116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.101116 (E_RNA) where: Base-Base interactions energy: -886.284 where: short stacking energy: -371.245 Base-Backbone interact. energy: -0.058 local terms energy: -350.759263 where: bonds (distance) C4'-P energy: -66.223 bonds (distance) P-C4' energy: -56.401 flat angles C4'-P-C4' energy: -73.868 flat angles P-C4'-P energy: -50.276 tors. eta vs tors. theta energy: -103.992 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -1474.403385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.403385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.603385 (E_RNA) where: Base-Base interactions energy: -860.517 where: short stacking energy: -351.242 Base-Backbone interact. energy: 2.208 local terms energy: -362.293753 where: bonds (distance) C4'-P energy: -75.177 bonds (distance) P-C4' energy: -56.018 flat angles C4'-P-C4' energy: -71.873 flat angles P-C4'-P energy: -50.442 tors. eta vs tors. theta energy: -108.785 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -1444.431821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.431821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.631821 (E_RNA) where: Base-Base interactions energy: -848.601 where: short stacking energy: -343.895 Base-Backbone interact. energy: -1.010 local terms energy: -341.021209 where: bonds (distance) C4'-P energy: -64.222 bonds (distance) P-C4' energy: -56.115 flat angles C4'-P-C4' energy: -72.097 flat angles P-C4'-P energy: -47.325 tors. eta vs tors. theta energy: -101.263 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -1399.385438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.385438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.585438 (E_RNA) where: Base-Base interactions energy: -796.345 where: short stacking energy: -327.724 Base-Backbone interact. energy: 2.156 local terms energy: -351.395816 where: bonds (distance) C4'-P energy: -68.099 bonds (distance) P-C4' energy: -64.526 flat angles C4'-P-C4' energy: -75.959 flat angles P-C4'-P energy: -43.147 tors. eta vs tors. theta energy: -99.664 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -1379.107600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.107600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.507600 (E_RNA) where: Base-Base interactions energy: -802.367 where: short stacking energy: -322.294 Base-Backbone interact. energy: 0.402 local terms energy: -321.542056 where: bonds (distance) C4'-P energy: -50.953 bonds (distance) P-C4' energy: -60.083 flat angles C4'-P-C4' energy: -72.745 flat angles P-C4'-P energy: -40.518 tors. eta vs tors. theta energy: -97.244 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -1338.849030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.849030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.049030 (E_RNA) where: Base-Base interactions energy: -751.472 where: short stacking energy: -303.064 Base-Backbone interact. energy: -2.026 local terms energy: -331.551336 where: bonds (distance) C4'-P energy: -59.167 bonds (distance) P-C4' energy: -64.678 flat angles C4'-P-C4' energy: -72.689 flat angles P-C4'-P energy: -42.026 tors. eta vs tors. theta energy: -92.991 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -1275.095648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.095648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.695648 (E_RNA) where: Base-Base interactions energy: -743.061 where: short stacking energy: -297.946 Base-Backbone interact. energy: -1.137 local terms energy: -282.497901 where: bonds (distance) C4'-P energy: -38.254 bonds (distance) P-C4' energy: -53.256 flat angles C4'-P-C4' energy: -70.387 flat angles P-C4'-P energy: -46.409 tors. eta vs tors. theta energy: -74.192 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -1277.191144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.191144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.991144 (E_RNA) where: Base-Base interactions energy: -732.233 where: short stacking energy: -288.963 Base-Backbone interact. energy: -0.555 local terms energy: -294.203724 where: bonds (distance) C4'-P energy: -55.152 bonds (distance) P-C4' energy: -53.224 flat angles C4'-P-C4' energy: -65.015 flat angles P-C4'-P energy: -36.509 tors. eta vs tors. theta energy: -84.304 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -1204.105802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.105802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.905802 (E_RNA) where: Base-Base interactions energy: -675.747 where: short stacking energy: -252.366 Base-Backbone interact. energy: -1.211 local terms energy: -276.947996 where: bonds (distance) C4'-P energy: -48.296 bonds (distance) P-C4' energy: -65.942 flat angles C4'-P-C4' energy: -43.457 flat angles P-C4'-P energy: -38.296 tors. eta vs tors. theta energy: -80.958 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1536.154596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.154596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.754596 (E_RNA) where: Base-Base interactions energy: -897.752 where: short stacking energy: -375.929 Base-Backbone interact. energy: -2.360 local terms energy: -378.642291 where: bonds (distance) C4'-P energy: -68.283 bonds (distance) P-C4' energy: -73.115 flat angles C4'-P-C4' energy: -78.248 flat angles P-C4'-P energy: -46.534 tors. eta vs tors. theta energy: -112.462 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1487.940985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.940985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.740985 (E_RNA) where: Base-Base interactions energy: -868.621 where: short stacking energy: -350.767 Base-Backbone interact. energy: -2.202 local terms energy: -357.917287 where: bonds (distance) C4'-P energy: -59.348 bonds (distance) P-C4' energy: -67.686 flat angles C4'-P-C4' energy: -76.083 flat angles P-C4'-P energy: -50.294 tors. eta vs tors. theta energy: -104.505 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -1480.407595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.407595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.007595 (E_RNA) where: Base-Base interactions energy: -869.858 where: short stacking energy: -368.784 Base-Backbone interact. energy: -0.631 local terms energy: -352.519064 where: bonds (distance) C4'-P energy: -61.865 bonds (distance) P-C4' energy: -64.695 flat angles C4'-P-C4' energy: -73.143 flat angles P-C4'-P energy: -49.555 tors. eta vs tors. theta energy: -103.261 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -1438.256836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.256836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.856836 (E_RNA) where: Base-Base interactions energy: -843.127 where: short stacking energy: -346.818 Base-Backbone interact. energy: -0.796 local terms energy: -336.933742 where: bonds (distance) C4'-P energy: -61.117 bonds (distance) P-C4' energy: -67.115 flat angles C4'-P-C4' energy: -68.702 flat angles P-C4'-P energy: -43.447 tors. eta vs tors. theta energy: -96.553 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -1399.913027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.913027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.913027 (E_RNA) where: Base-Base interactions energy: -804.229 where: short stacking energy: -322.892 Base-Backbone interact. energy: -0.942 local terms energy: -342.742260 where: bonds (distance) C4'-P energy: -59.586 bonds (distance) P-C4' energy: -67.268 flat angles C4'-P-C4' energy: -61.563 flat angles P-C4'-P energy: -52.741 tors. eta vs tors. theta energy: -101.584 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -1385.238451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.238451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.038451 (E_RNA) where: Base-Base interactions energy: -794.992 where: short stacking energy: -334.749 Base-Backbone interact. energy: -1.503 local terms energy: -338.543820 where: bonds (distance) C4'-P energy: -55.869 bonds (distance) P-C4' energy: -64.085 flat angles C4'-P-C4' energy: -68.511 flat angles P-C4'-P energy: -52.860 tors. eta vs tors. theta energy: -97.218 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -1340.116842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.116842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.716842 (E_RNA) where: Base-Base interactions energy: -774.800 where: short stacking energy: -311.173 Base-Backbone interact. energy: -0.525 local terms energy: -307.391501 where: bonds (distance) C4'-P energy: -61.391 bonds (distance) P-C4' energy: -45.720 flat angles C4'-P-C4' energy: -67.255 flat angles P-C4'-P energy: -47.262 tors. eta vs tors. theta energy: -85.763 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -1280.453384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.453384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.253384 (E_RNA) where: Base-Base interactions energy: -730.043 where: short stacking energy: -294.638 Base-Backbone interact. energy: 2.024 local terms energy: -302.234635 where: bonds (distance) C4'-P energy: -51.553 bonds (distance) P-C4' energy: -62.962 flat angles C4'-P-C4' energy: -66.843 flat angles P-C4'-P energy: -42.087 tors. eta vs tors. theta energy: -78.789 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -1254.776478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.776478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.376478 (E_RNA) where: Base-Base interactions energy: -723.379 where: short stacking energy: -287.951 Base-Backbone interact. energy: -0.107 local terms energy: -291.890209 where: bonds (distance) C4'-P energy: -57.462 bonds (distance) P-C4' energy: -51.534 flat angles C4'-P-C4' energy: -52.318 flat angles P-C4'-P energy: -43.456 tors. eta vs tors. theta energy: -87.119 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -1189.581769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.581769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.581769 (E_RNA) where: Base-Base interactions energy: -695.288 where: short stacking energy: -265.269 Base-Backbone interact. energy: 0.652 local terms energy: -242.945814 where: bonds (distance) C4'-P energy: -49.694 bonds (distance) P-C4' energy: -46.431 flat angles C4'-P-C4' energy: -43.881 flat angles P-C4'-P energy: -38.507 tors. eta vs tors. theta energy: -64.433 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1533.577877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.577877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.377877 (E_RNA) where: Base-Base interactions energy: -884.911 where: short stacking energy: -366.455 Base-Backbone interact. energy: -2.359 local terms energy: -387.107684 where: bonds (distance) C4'-P energy: -69.801 bonds (distance) P-C4' energy: -73.516 flat angles C4'-P-C4' energy: -77.505 flat angles P-C4'-P energy: -55.423 tors. eta vs tors. theta energy: -110.862 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1481.235811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.235811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.635811 (E_RNA) where: Base-Base interactions energy: -873.763 where: short stacking energy: -358.377 Base-Backbone interact. energy: -1.514 local terms energy: -350.358958 where: bonds (distance) C4'-P energy: -51.070 bonds (distance) P-C4' energy: -66.356 flat angles C4'-P-C4' energy: -75.722 flat angles P-C4'-P energy: -46.687 tors. eta vs tors. theta energy: -110.525 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -1454.511057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.511057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.911057 (E_RNA) where: Base-Base interactions energy: -856.265 where: short stacking energy: -349.324 Base-Backbone interact. energy: -0.785 local terms energy: -341.861319 where: bonds (distance) C4'-P energy: -61.417 bonds (distance) P-C4' energy: -59.801 flat angles C4'-P-C4' energy: -76.360 flat angles P-C4'-P energy: -42.129 tors. eta vs tors. theta energy: -102.154 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -1438.916014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.916014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.316014 (E_RNA) where: Base-Base interactions energy: -859.491 where: short stacking energy: -342.709 Base-Backbone interact. energy: -0.568 local terms energy: -323.257601 where: bonds (distance) C4'-P energy: -61.030 bonds (distance) P-C4' energy: -61.590 flat angles C4'-P-C4' energy: -70.900 flat angles P-C4'-P energy: -28.442 tors. eta vs tors. theta energy: -101.296 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -1402.635668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.635668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.035668 (E_RNA) where: Base-Base interactions energy: -786.054 where: short stacking energy: -308.861 Base-Backbone interact. energy: -1.828 local terms energy: -359.154388 where: bonds (distance) C4'-P energy: -67.019 bonds (distance) P-C4' energy: -72.580 flat angles C4'-P-C4' energy: -76.004 flat angles P-C4'-P energy: -45.037 tors. eta vs tors. theta energy: -98.513 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -1393.424806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.424806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.824806 (E_RNA) where: Base-Base interactions energy: -804.105 where: short stacking energy: -330.680 Base-Backbone interact. energy: -1.807 local terms energy: -331.912552 where: bonds (distance) C4'-P energy: -49.225 bonds (distance) P-C4' energy: -62.739 flat angles C4'-P-C4' energy: -74.907 flat angles P-C4'-P energy: -49.182 tors. eta vs tors. theta energy: -95.860 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -1372.361369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.361369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.561369 (E_RNA) where: Base-Base interactions energy: -799.692 where: short stacking energy: -325.204 Base-Backbone interact. energy: -0.615 local terms energy: -327.254049 where: bonds (distance) C4'-P energy: -70.719 bonds (distance) P-C4' energy: -58.858 flat angles C4'-P-C4' energy: -62.077 flat angles P-C4'-P energy: -42.751 tors. eta vs tors. theta energy: -92.850 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -1250.281201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.281201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.481201 (E_RNA) where: Base-Base interactions energy: -709.518 where: short stacking energy: -286.317 Base-Backbone interact. energy: -0.637 local terms energy: -286.325770 where: bonds (distance) C4'-P energy: -59.231 bonds (distance) P-C4' energy: -41.138 flat angles C4'-P-C4' energy: -67.490 flat angles P-C4'-P energy: -37.414 tors. eta vs tors. theta energy: -81.053 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -1259.657176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.657176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.657176 (E_RNA) where: Base-Base interactions energy: -698.080 where: short stacking energy: -285.960 Base-Backbone interact. energy: -0.405 local terms energy: -309.172372 where: bonds (distance) C4'-P energy: -54.975 bonds (distance) P-C4' energy: -56.474 flat angles C4'-P-C4' energy: -71.739 flat angles P-C4'-P energy: -42.849 tors. eta vs tors. theta energy: -83.136 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -1187.716738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.716738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.516738 (E_RNA) where: Base-Base interactions energy: -656.784 where: short stacking energy: -256.913 Base-Backbone interact. energy: -0.459 local terms energy: -280.273291 where: bonds (distance) C4'-P energy: -52.676 bonds (distance) P-C4' energy: -50.563 flat angles C4'-P-C4' energy: -70.297 flat angles P-C4'-P energy: -44.332 tors. eta vs tors. theta energy: -62.405 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1532.293216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.293216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.893216 (E_RNA) where: Base-Base interactions energy: -890.123 where: short stacking energy: -360.335 Base-Backbone interact. energy: -1.352 local terms energy: -383.418125 where: bonds (distance) C4'-P energy: -70.195 bonds (distance) P-C4' energy: -69.103 flat angles C4'-P-C4' energy: -81.433 flat angles P-C4'-P energy: -52.853 tors. eta vs tors. theta energy: -109.834 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1472.627827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.627827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.027827 (E_RNA) where: Base-Base interactions energy: -856.101 where: short stacking energy: -351.332 Base-Backbone interact. energy: -1.314 local terms energy: -359.612891 where: bonds (distance) C4'-P energy: -70.052 bonds (distance) P-C4' energy: -63.612 flat angles C4'-P-C4' energy: -79.172 flat angles P-C4'-P energy: -46.417 tors. eta vs tors. theta energy: -100.360 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -1469.349665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.349665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.149665 (E_RNA) where: Base-Base interactions energy: -838.735 where: short stacking energy: -341.234 Base-Backbone interact. energy: -0.444 local terms energy: -370.970493 where: bonds (distance) C4'-P energy: -66.582 bonds (distance) P-C4' energy: -69.316 flat angles C4'-P-C4' energy: -82.547 flat angles P-C4'-P energy: -41.447 tors. eta vs tors. theta energy: -111.078 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -1443.348319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.348319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.948319 (E_RNA) where: Base-Base interactions energy: -835.977 where: short stacking energy: -332.405 Base-Backbone interact. energy: -2.129 local terms energy: -347.842200 where: bonds (distance) C4'-P energy: -55.803 bonds (distance) P-C4' energy: -60.639 flat angles C4'-P-C4' energy: -85.314 flat angles P-C4'-P energy: -44.483 tors. eta vs tors. theta energy: -101.603 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -1393.302579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.302579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.902579 (E_RNA) where: Base-Base interactions energy: -785.149 where: short stacking energy: -319.524 Base-Backbone interact. energy: -1.231 local terms energy: -349.523158 where: bonds (distance) C4'-P energy: -59.692 bonds (distance) P-C4' energy: -66.553 flat angles C4'-P-C4' energy: -75.571 flat angles P-C4'-P energy: -49.110 tors. eta vs tors. theta energy: -98.597 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -1373.069612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.069612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.469612 (E_RNA) where: Base-Base interactions energy: -773.228 where: short stacking energy: -311.341 Base-Backbone interact. energy: -0.689 local terms energy: -343.551773 where: bonds (distance) C4'-P energy: -61.141 bonds (distance) P-C4' energy: -72.496 flat angles C4'-P-C4' energy: -70.118 flat angles P-C4'-P energy: -44.408 tors. eta vs tors. theta energy: -95.389 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -1401.281098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.281098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.281098 (E_RNA) where: Base-Base interactions energy: -813.799 where: short stacking energy: -326.887 Base-Backbone interact. energy: 1.082 local terms energy: -336.564087 where: bonds (distance) C4'-P energy: -53.808 bonds (distance) P-C4' energy: -57.923 flat angles C4'-P-C4' energy: -74.230 flat angles P-C4'-P energy: -51.517 tors. eta vs tors. theta energy: -99.086 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -1328.883291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.883291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.883291 (E_RNA) where: Base-Base interactions energy: -747.016 where: short stacking energy: -295.306 Base-Backbone interact. energy: -0.897 local terms energy: -328.971153 where: bonds (distance) C4'-P energy: -54.447 bonds (distance) P-C4' energy: -56.358 flat angles C4'-P-C4' energy: -71.499 flat angles P-C4'-P energy: -53.231 tors. eta vs tors. theta energy: -93.436 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -1253.073750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.073750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.073750 (E_RNA) where: Base-Base interactions energy: -717.653 where: short stacking energy: -285.237 Base-Backbone interact. energy: -1.794 local terms energy: -281.627429 where: bonds (distance) C4'-P energy: -43.176 bonds (distance) P-C4' energy: -61.628 flat angles C4'-P-C4' energy: -54.926 flat angles P-C4'-P energy: -41.938 tors. eta vs tors. theta energy: -79.959 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -1241.621403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.621403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.021403 (E_RNA) where: Base-Base interactions energy: -717.582 where: short stacking energy: -283.235 Base-Backbone interact. energy: 8.451 local terms energy: -276.890404 where: bonds (distance) C4'-P energy: -54.396 bonds (distance) P-C4' energy: -46.365 flat angles C4'-P-C4' energy: -60.360 flat angles P-C4'-P energy: -43.722 tors. eta vs tors. theta energy: -72.048 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1538.818745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.818745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.218745 (E_RNA) where: Base-Base interactions energy: -904.127 where: short stacking energy: -371.857 Base-Backbone interact. energy: -0.496 local terms energy: -378.595507 where: bonds (distance) C4'-P energy: -70.847 bonds (distance) P-C4' energy: -67.032 flat angles C4'-P-C4' energy: -72.514 flat angles P-C4'-P energy: -59.488 tors. eta vs tors. theta energy: -108.715 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1487.722455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.722455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.122455 (E_RNA) where: Base-Base interactions energy: -864.405 where: short stacking energy: -362.642 Base-Backbone interact. energy: -1.223 local terms energy: -366.494356 where: bonds (distance) C4'-P energy: -58.948 bonds (distance) P-C4' energy: -62.874 flat angles C4'-P-C4' energy: -76.465 flat angles P-C4'-P energy: -57.944 tors. eta vs tors. theta energy: -110.263 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -1487.475877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.475877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.275877 (E_RNA) where: Base-Base interactions energy: -856.924 where: short stacking energy: -357.240 Base-Backbone interact. energy: -0.785 local terms energy: -379.566552 where: bonds (distance) C4'-P energy: -78.514 bonds (distance) P-C4' energy: -63.056 flat angles C4'-P-C4' energy: -78.834 flat angles P-C4'-P energy: -55.320 tors. eta vs tors. theta energy: -103.842 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -1447.115263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.115263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.715263 (E_RNA) where: Base-Base interactions energy: -849.253 where: short stacking energy: -350.916 Base-Backbone interact. energy: -1.150 local terms energy: -339.311618 where: bonds (distance) C4'-P energy: -57.756 bonds (distance) P-C4' energy: -61.741 flat angles C4'-P-C4' energy: -70.179 flat angles P-C4'-P energy: -41.478 tors. eta vs tors. theta energy: -108.157 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -1409.634240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.634240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.434240 (E_RNA) where: Base-Base interactions energy: -811.080 where: short stacking energy: -331.325 Base-Backbone interact. energy: 0.139 local terms energy: -348.493821 where: bonds (distance) C4'-P energy: -59.291 bonds (distance) P-C4' energy: -65.791 flat angles C4'-P-C4' energy: -70.428 flat angles P-C4'-P energy: -55.414 tors. eta vs tors. theta energy: -97.570 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -1377.951212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.951212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.951212 (E_RNA) where: Base-Base interactions energy: -783.488 where: short stacking energy: -323.182 Base-Backbone interact. energy: -2.538 local terms energy: -339.925687 where: bonds (distance) C4'-P energy: -53.494 bonds (distance) P-C4' energy: -71.381 flat angles C4'-P-C4' energy: -73.089 flat angles P-C4'-P energy: -50.496 tors. eta vs tors. theta energy: -91.466 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -1353.357308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.357308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.557308 (E_RNA) where: Base-Base interactions energy: -768.431 where: short stacking energy: -308.514 Base-Backbone interact. energy: 0.901 local terms energy: -341.027152 where: bonds (distance) C4'-P energy: -64.134 bonds (distance) P-C4' energy: -68.409 flat angles C4'-P-C4' energy: -64.118 flat angles P-C4'-P energy: -46.649 tors. eta vs tors. theta energy: -97.716 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -1327.716229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.716229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.716229 (E_RNA) where: Base-Base interactions energy: -756.035 where: short stacking energy: -298.989 Base-Backbone interact. energy: -0.702 local terms energy: -318.979359 where: bonds (distance) C4'-P energy: -58.162 bonds (distance) P-C4' energy: -57.393 flat angles C4'-P-C4' energy: -62.137 flat angles P-C4'-P energy: -45.605 tors. eta vs tors. theta energy: -95.682 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -1293.171515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.171515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.971515 (E_RNA) where: Base-Base interactions energy: -735.075 where: short stacking energy: -287.756 Base-Backbone interact. energy: 0.610 local terms energy: -308.506402 where: bonds (distance) C4'-P energy: -50.916 bonds (distance) P-C4' energy: -56.143 flat angles C4'-P-C4' energy: -64.766 flat angles P-C4'-P energy: -48.622 tors. eta vs tors. theta energy: -88.060 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -1208.387886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.387886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.787886 (E_RNA) where: Base-Base interactions energy: -684.873 where: short stacking energy: -253.911 Base-Backbone interact. energy: -2.185 local terms energy: -265.730654 where: bonds (distance) C4'-P energy: -51.920 bonds (distance) P-C4' energy: -46.078 flat angles C4'-P-C4' energy: -65.802 flat angles P-C4'-P energy: -33.328 tors. eta vs tors. theta energy: -68.602 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1543.453261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.453261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.853261 (E_RNA) where: Base-Base interactions energy: -914.184 where: short stacking energy: -369.864 Base-Backbone interact. energy: -1.124 local terms energy: -372.545858 where: bonds (distance) C4'-P energy: -67.991 bonds (distance) P-C4' energy: -60.009 flat angles C4'-P-C4' energy: -74.597 flat angles P-C4'-P energy: -56.253 tors. eta vs tors. theta energy: -113.696 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1472.256098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.256098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.856098 (E_RNA) where: Base-Base interactions energy: -850.772 where: short stacking energy: -358.753 Base-Backbone interact. energy: -2.221 local terms energy: -361.863283 where: bonds (distance) C4'-P energy: -64.789 bonds (distance) P-C4' energy: -67.522 flat angles C4'-P-C4' energy: -74.018 flat angles P-C4'-P energy: -48.499 tors. eta vs tors. theta energy: -107.036 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1465.067081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.067081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.667081 (E_RNA) where: Base-Base interactions energy: -858.370 where: short stacking energy: -345.596 Base-Backbone interact. energy: 0.170 local terms energy: -349.467137 where: bonds (distance) C4'-P energy: -62.412 bonds (distance) P-C4' energy: -65.591 flat angles C4'-P-C4' energy: -76.583 flat angles P-C4'-P energy: -40.059 tors. eta vs tors. theta energy: -104.823 Dist. restrs. and SS energy: -257.400 (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: 197 Temperature: 1.050000 Total energy: -1448.460648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.460648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.860648 (E_RNA) where: Base-Base interactions energy: -841.014 where: short stacking energy: -336.121 Base-Backbone interact. energy: -1.147 local terms energy: -350.699105 where: bonds (distance) C4'-P energy: -58.607 bonds (distance) P-C4' energy: -65.561 flat angles C4'-P-C4' energy: -75.889 flat angles P-C4'-P energy: -47.744 tors. eta vs tors. theta energy: -102.898 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -1394.468604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.468604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.868604 (E_RNA) where: Base-Base interactions energy: -800.971 where: short stacking energy: -333.136 Base-Backbone interact. energy: -0.115 local terms energy: -337.782102 where: bonds (distance) C4'-P energy: -57.480 bonds (distance) P-C4' energy: -63.189 flat angles C4'-P-C4' energy: -69.625 flat angles P-C4'-P energy: -46.073 tors. eta vs tors. theta energy: -101.416 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -1362.097099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.097099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.897099 (E_RNA) where: Base-Base interactions energy: -800.567 where: short stacking energy: -340.623 Base-Backbone interact. energy: -0.546 local terms energy: -310.783893 where: bonds (distance) C4'-P energy: -48.048 bonds (distance) P-C4' energy: -59.866 flat angles C4'-P-C4' energy: -67.884 flat angles P-C4'-P energy: -39.823 tors. eta vs tors. theta energy: -95.163 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -1315.514522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.514522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.314522 (E_RNA) where: Base-Base interactions energy: -754.560 where: short stacking energy: -307.839 Base-Backbone interact. energy: -0.149 local terms energy: -310.605534 where: bonds (distance) C4'-P energy: -40.316 bonds (distance) P-C4' energy: -58.541 flat angles C4'-P-C4' energy: -71.899 flat angles P-C4'-P energy: -43.973 tors. eta vs tors. theta energy: -95.876 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -1329.407307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.407307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.807307 (E_RNA) where: Base-Base interactions energy: -761.999 where: short stacking energy: -317.673 Base-Backbone interact. energy: 3.849 local terms energy: -333.656781 where: bonds (distance) C4'-P energy: -61.226 bonds (distance) P-C4' energy: -55.612 flat angles C4'-P-C4' energy: -71.214 flat angles P-C4'-P energy: -48.990 tors. eta vs tors. theta energy: -96.614 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -1265.390405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.390405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.190405 (E_RNA) where: Base-Base interactions energy: -740.250 where: short stacking energy: -282.904 Base-Backbone interact. energy: -2.103 local terms energy: -263.837506 where: bonds (distance) C4'-P energy: -43.798 bonds (distance) P-C4' energy: -41.902 flat angles C4'-P-C4' energy: -57.912 flat angles P-C4'-P energy: -40.834 tors. eta vs tors. theta energy: -79.391 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -1256.257888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.257888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.857888 (E_RNA) where: Base-Base interactions energy: -704.820 where: short stacking energy: -279.385 Base-Backbone interact. energy: 1.530 local terms energy: -295.567665 where: bonds (distance) C4'-P energy: -43.816 bonds (distance) P-C4' energy: -68.517 flat angles C4'-P-C4' energy: -61.123 flat angles P-C4'-P energy: -44.118 tors. eta vs tors. theta energy: -77.994 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1526.838799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.838799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.438799 (E_RNA) where: Base-Base interactions energy: -896.153 where: short stacking energy: -361.395 Base-Backbone interact. energy: -0.503 local terms energy: -372.782477 where: bonds (distance) C4'-P energy: -62.136 bonds (distance) P-C4' energy: -72.503 flat angles C4'-P-C4' energy: -75.738 flat angles P-C4'-P energy: -54.981 tors. eta vs tors. theta energy: -107.424 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1491.993869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.993869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.593869 (E_RNA) where: Base-Base interactions energy: -851.924 where: short stacking energy: -364.349 Base-Backbone interact. energy: 0.379 local terms energy: -383.048782 where: bonds (distance) C4'-P energy: -67.484 bonds (distance) P-C4' energy: -73.350 flat angles C4'-P-C4' energy: -81.857 flat angles P-C4'-P energy: -52.064 tors. eta vs tors. theta energy: -108.295 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -1469.401415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.401415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.001415 (E_RNA) where: Base-Base interactions energy: -860.531 where: short stacking energy: -342.519 Base-Backbone interact. energy: -0.933 local terms energy: -350.537817 where: bonds (distance) C4'-P energy: -59.803 bonds (distance) P-C4' energy: -66.669 flat angles C4'-P-C4' energy: -80.911 flat angles P-C4'-P energy: -49.054 tors. eta vs tors. theta energy: -94.101 Dist. restrs. and SS energy: -257.400 (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: 198 Temperature: 1.050000 Total energy: -1452.054307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.054307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.254307 (E_RNA) where: Base-Base interactions energy: -854.081 where: short stacking energy: -340.526 Base-Backbone interact. energy: -1.988 local terms energy: -342.185045 where: bonds (distance) C4'-P energy: -59.565 bonds (distance) P-C4' energy: -62.928 flat angles C4'-P-C4' energy: -72.426 flat angles P-C4'-P energy: -45.310 tors. eta vs tors. theta energy: -101.955 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -1406.625333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.625333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.825333 (E_RNA) where: Base-Base interactions energy: -813.715 where: short stacking energy: -320.089 Base-Backbone interact. energy: -0.944 local terms energy: -338.166321 where: bonds (distance) C4'-P energy: -64.875 bonds (distance) P-C4' energy: -51.453 flat angles C4'-P-C4' energy: -77.392 flat angles P-C4'-P energy: -49.949 tors. eta vs tors. theta energy: -94.497 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -1362.346141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.346141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.746141 (E_RNA) where: Base-Base interactions energy: -779.797 where: short stacking energy: -316.822 Base-Backbone interact. energy: -0.460 local terms energy: -326.489833 where: bonds (distance) C4'-P energy: -52.007 bonds (distance) P-C4' energy: -75.823 flat angles C4'-P-C4' energy: -67.918 flat angles P-C4'-P energy: -43.412 tors. eta vs tors. theta energy: -87.330 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -1310.400812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.400812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.800812 (E_RNA) where: Base-Base interactions energy: -732.040 where: short stacking energy: -300.503 Base-Backbone interact. energy: -1.146 local terms energy: -321.614808 where: bonds (distance) C4'-P energy: -57.196 bonds (distance) P-C4' energy: -67.133 flat angles C4'-P-C4' energy: -67.079 flat angles P-C4'-P energy: -42.574 tors. eta vs tors. theta energy: -87.633 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -1331.575015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.575015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.375015 (E_RNA) where: Base-Base interactions energy: -762.250 where: short stacking energy: -322.735 Base-Backbone interact. energy: -0.113 local terms energy: -319.011173 where: bonds (distance) C4'-P energy: -55.540 bonds (distance) P-C4' energy: -57.565 flat angles C4'-P-C4' energy: -68.717 flat angles P-C4'-P energy: -38.562 tors. eta vs tors. theta energy: -98.627 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -1234.599548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.599548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.199548 (E_RNA) where: Base-Base interactions energy: -708.396 where: short stacking energy: -276.921 Base-Backbone interact. energy: -1.030 local terms energy: -276.772767 where: bonds (distance) C4'-P energy: -50.234 bonds (distance) P-C4' energy: -56.692 flat angles C4'-P-C4' energy: -51.272 flat angles P-C4'-P energy: -47.172 tors. eta vs tors. theta energy: -71.402 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -1237.841842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.841842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.441842 (E_RNA) where: Base-Base interactions energy: -681.772 where: short stacking energy: -264.665 Base-Backbone interact. energy: -1.524 local terms energy: -297.145543 where: bonds (distance) C4'-P energy: -61.354 bonds (distance) P-C4' energy: -53.916 flat angles C4'-P-C4' energy: -61.219 flat angles P-C4'-P energy: -42.634 tors. eta vs tors. theta energy: -78.022 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1533.860859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.860859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.460859 (E_RNA) where: Base-Base interactions energy: -900.862 where: short stacking energy: -382.259 Base-Backbone interact. energy: -0.931 local terms energy: -374.667924 where: bonds (distance) C4'-P energy: -68.229 bonds (distance) P-C4' energy: -64.781 flat angles C4'-P-C4' energy: -74.769 flat angles P-C4'-P energy: -48.969 tors. eta vs tors. theta energy: -117.920 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1507.323844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.323844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.123844 (E_RNA) where: Base-Base interactions energy: -879.144 where: short stacking energy: -363.691 Base-Backbone interact. energy: -0.990 local terms energy: -367.989919 where: bonds (distance) C4'-P energy: -63.868 bonds (distance) P-C4' energy: -68.778 flat angles C4'-P-C4' energy: -72.424 flat angles P-C4'-P energy: -50.283 tors. eta vs tors. theta energy: -112.637 Dist. restrs. and SS energy: -259.200 (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: 199 Temperature: 1.000000 Total energy: -1461.308377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.308377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.508377 (E_RNA) where: Base-Base interactions energy: -867.907 where: short stacking energy: -364.074 Base-Backbone interact. energy: 1.746 local terms energy: -341.347249 where: bonds (distance) C4'-P energy: -62.165 bonds (distance) P-C4' energy: -62.769 flat angles C4'-P-C4' energy: -74.280 flat angles P-C4'-P energy: -44.221 tors. eta vs tors. theta energy: -97.913 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -1472.605559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.605559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.405559 (E_RNA) where: Base-Base interactions energy: -863.298 where: short stacking energy: -344.386 Base-Backbone interact. energy: 0.517 local terms energy: -350.624818 where: bonds (distance) C4'-P energy: -60.908 bonds (distance) P-C4' energy: -57.991 flat angles C4'-P-C4' energy: -65.475 flat angles P-C4'-P energy: -60.890 tors. eta vs tors. theta energy: -105.361 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -1403.493143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.493143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.293143 (E_RNA) where: Base-Base interactions energy: -818.362 where: short stacking energy: -329.342 Base-Backbone interact. energy: 2.855 local terms energy: -337.786219 where: bonds (distance) C4'-P energy: -66.111 bonds (distance) P-C4' energy: -61.145 flat angles C4'-P-C4' energy: -67.296 flat angles P-C4'-P energy: -50.714 tors. eta vs tors. theta energy: -92.520 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -1350.712451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.712451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.112451 (E_RNA) where: Base-Base interactions energy: -771.372 where: short stacking energy: -305.900 Base-Backbone interact. energy: 2.835 local terms energy: -326.575156 where: bonds (distance) C4'-P energy: -62.368 bonds (distance) P-C4' energy: -63.379 flat angles C4'-P-C4' energy: -68.086 flat angles P-C4'-P energy: -34.019 tors. eta vs tors. theta energy: -98.723 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -1347.813452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.813452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.613452 (E_RNA) where: Base-Base interactions energy: -773.252 where: short stacking energy: -311.996 Base-Backbone interact. energy: -0.262 local terms energy: -324.099329 where: bonds (distance) C4'-P energy: -62.933 bonds (distance) P-C4' energy: -61.041 flat angles C4'-P-C4' energy: -62.049 flat angles P-C4'-P energy: -48.960 tors. eta vs tors. theta energy: -89.117 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -1313.734330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.734330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.134330 (E_RNA) where: Base-Base interactions energy: -745.902 where: short stacking energy: -294.524 Base-Backbone interact. energy: -1.830 local terms energy: -310.402431 where: bonds (distance) C4'-P energy: -53.014 bonds (distance) P-C4' energy: -45.371 flat angles C4'-P-C4' energy: -65.750 flat angles P-C4'-P energy: -48.871 tors. eta vs tors. theta energy: -97.396 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -1264.995258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.995258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.795258 (E_RNA) where: Base-Base interactions energy: -708.128 where: short stacking energy: -297.269 Base-Backbone interact. energy: -1.343 local terms energy: -305.325242 where: bonds (distance) C4'-P energy: -67.612 bonds (distance) P-C4' energy: -46.784 flat angles C4'-P-C4' energy: -63.350 flat angles P-C4'-P energy: -42.670 tors. eta vs tors. theta energy: -84.909 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -1254.502540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.502540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.302540 (E_RNA) where: Base-Base interactions energy: -714.384 where: short stacking energy: -278.358 Base-Backbone interact. energy: -1.120 local terms energy: -288.798642 where: bonds (distance) C4'-P energy: -47.759 bonds (distance) P-C4' energy: -52.142 flat angles C4'-P-C4' energy: -67.093 flat angles P-C4'-P energy: -36.035 tors. eta vs tors. theta energy: -85.771 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1527.784252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.784252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.584252 (E_RNA) where: Base-Base interactions energy: -899.619 where: short stacking energy: -366.953 Base-Backbone interact. energy: -0.890 local terms energy: -368.075970 where: bonds (distance) C4'-P energy: -59.460 bonds (distance) P-C4' energy: -77.670 flat angles C4'-P-C4' energy: -76.256 flat angles P-C4'-P energy: -43.529 tors. eta vs tors. theta energy: -111.160 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1496.855355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.855355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.455355 (E_RNA) where: Base-Base interactions energy: -866.772 where: short stacking energy: -364.410 Base-Backbone interact. energy: -0.214 local terms energy: -372.469735 where: bonds (distance) C4'-P energy: -69.108 bonds (distance) P-C4' energy: -68.582 flat angles C4'-P-C4' energy: -74.074 flat angles P-C4'-P energy: -53.074 tors. eta vs tors. theta energy: -107.632 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -1479.587271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.587271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.387271 (E_RNA) where: Base-Base interactions energy: -856.417 where: short stacking energy: -360.541 Base-Backbone interact. energy: -3.334 local terms energy: -360.636368 where: bonds (distance) C4'-P energy: -64.302 bonds (distance) P-C4' energy: -55.199 flat angles C4'-P-C4' energy: -79.924 flat angles P-C4'-P energy: -50.205 tors. eta vs tors. theta energy: -111.005 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -1426.770009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.770009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.170009 (E_RNA) where: Base-Base interactions energy: -817.604 where: short stacking energy: -317.887 Base-Backbone interact. energy: 0.034 local terms energy: -353.600022 where: bonds (distance) C4'-P energy: -67.584 bonds (distance) P-C4' energy: -59.823 flat angles C4'-P-C4' energy: -79.879 flat angles P-C4'-P energy: -51.620 tors. eta vs tors. theta energy: -94.694 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -1400.640952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.640952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.240952 (E_RNA) where: Base-Base interactions energy: -804.964 where: short stacking energy: -316.802 Base-Backbone interact. energy: -0.484 local terms energy: -337.793483 where: bonds (distance) C4'-P energy: -52.599 bonds (distance) P-C4' energy: -68.198 flat angles C4'-P-C4' energy: -73.435 flat angles P-C4'-P energy: -44.314 tors. eta vs tors. theta energy: -99.247 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -1359.431578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.431578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.831578 (E_RNA) where: Base-Base interactions energy: -787.130 where: short stacking energy: -320.460 Base-Backbone interact. energy: -1.278 local terms energy: -315.423861 where: bonds (distance) C4'-P energy: -46.583 bonds (distance) P-C4' energy: -54.441 flat angles C4'-P-C4' energy: -73.519 flat angles P-C4'-P energy: -40.931 tors. eta vs tors. theta energy: -99.950 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -1317.118579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.118579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.518579 (E_RNA) where: Base-Base interactions energy: -748.212 where: short stacking energy: -284.165 Base-Backbone interact. energy: 0.476 local terms energy: -322.782185 where: bonds (distance) C4'-P energy: -62.338 bonds (distance) P-C4' energy: -64.259 flat angles C4'-P-C4' energy: -69.746 flat angles P-C4'-P energy: -39.670 tors. eta vs tors. theta energy: -86.768 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -1311.809321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.809321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.009321 (E_RNA) where: Base-Base interactions energy: -754.461 where: short stacking energy: -299.827 Base-Backbone interact. energy: -2.078 local terms energy: -301.470652 where: bonds (distance) C4'-P energy: -50.596 bonds (distance) P-C4' energy: -57.944 flat angles C4'-P-C4' energy: -63.288 flat angles P-C4'-P energy: -38.292 tors. eta vs tors. theta energy: -91.351 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -1294.826028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.826028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.226028 (E_RNA) where: Base-Base interactions energy: -726.759 where: short stacking energy: -291.264 Base-Backbone interact. energy: -0.772 local terms energy: -320.695570 where: bonds (distance) C4'-P energy: -56.413 bonds (distance) P-C4' energy: -57.921 flat angles C4'-P-C4' energy: -70.357 flat angles P-C4'-P energy: -38.960 tors. eta vs tors. theta energy: -97.044 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -1263.966835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.966835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.166835 (E_RNA) where: Base-Base interactions energy: -740.917 where: short stacking energy: -290.301 Base-Backbone interact. energy: 0.811 local terms energy: -270.061299 where: bonds (distance) C4'-P energy: -39.913 bonds (distance) P-C4' energy: -49.487 flat angles C4'-P-C4' energy: -59.673 flat angles P-C4'-P energy: -32.330 tors. eta vs tors. theta energy: -88.659 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1527.356194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.356194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.156194 (E_RNA) where: Base-Base interactions energy: -892.556 where: short stacking energy: -368.416 Base-Backbone interact. energy: -1.390 local terms energy: -383.209731 where: bonds (distance) C4'-P energy: -75.229 bonds (distance) P-C4' energy: -71.573 flat angles C4'-P-C4' energy: -77.531 flat angles P-C4'-P energy: -50.660 tors. eta vs tors. theta energy: -108.216 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1522.484547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.484547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.284547 (E_RNA) where: Base-Base interactions energy: -895.250 where: short stacking energy: -356.869 Base-Backbone interact. energy: -0.477 local terms energy: -367.556995 where: bonds (distance) C4'-P energy: -63.162 bonds (distance) P-C4' energy: -61.909 flat angles C4'-P-C4' energy: -76.661 flat angles P-C4'-P energy: -51.763 tors. eta vs tors. theta energy: -114.062 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -1451.265304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.265304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.865304 (E_RNA) where: Base-Base interactions energy: -831.815 where: short stacking energy: -347.186 Base-Backbone interact. energy: 0.121 local terms energy: -362.171319 where: bonds (distance) C4'-P energy: -69.920 bonds (distance) P-C4' energy: -57.243 flat angles C4'-P-C4' energy: -80.541 flat angles P-C4'-P energy: -49.849 tors. eta vs tors. theta energy: -104.618 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -1417.535820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.535820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.935820 (E_RNA) where: Base-Base interactions energy: -819.281 where: short stacking energy: -347.992 Base-Backbone interact. energy: -0.253 local terms energy: -342.402044 where: bonds (distance) C4'-P energy: -60.360 bonds (distance) P-C4' energy: -51.532 flat angles C4'-P-C4' energy: -74.268 flat angles P-C4'-P energy: -52.949 tors. eta vs tors. theta energy: -103.293 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -1402.595074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.595074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.795074 (E_RNA) where: Base-Base interactions energy: -801.823 where: short stacking energy: -323.000 Base-Backbone interact. energy: -0.304 local terms energy: -346.668361 where: bonds (distance) C4'-P energy: -66.689 bonds (distance) P-C4' energy: -60.972 flat angles C4'-P-C4' energy: -77.852 flat angles P-C4'-P energy: -42.559 tors. eta vs tors. theta energy: -98.596 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -1388.099629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.099629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.299629 (E_RNA) where: Base-Base interactions energy: -790.836 where: short stacking energy: -320.031 Base-Backbone interact. energy: -1.050 local terms energy: -342.413858 where: bonds (distance) C4'-P energy: -69.748 bonds (distance) P-C4' energy: -60.926 flat angles C4'-P-C4' energy: -73.812 flat angles P-C4'-P energy: -42.135 tors. eta vs tors. theta energy: -95.793 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -1326.332781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.332781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.732781 (E_RNA) where: Base-Base interactions energy: -764.189 where: short stacking energy: -311.722 Base-Backbone interact. energy: 3.393 local terms energy: -318.936622 where: bonds (distance) C4'-P energy: -60.588 bonds (distance) P-C4' energy: -55.008 flat angles C4'-P-C4' energy: -66.212 flat angles P-C4'-P energy: -45.895 tors. eta vs tors. theta energy: -91.234 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -1333.364045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.364045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.164045 (E_RNA) where: Base-Base interactions energy: -762.819 where: short stacking energy: -308.440 Base-Backbone interact. energy: -0.493 local terms energy: -319.852496 where: bonds (distance) C4'-P energy: -50.658 bonds (distance) P-C4' energy: -51.586 flat angles C4'-P-C4' energy: -72.866 flat angles P-C4'-P energy: -48.389 tors. eta vs tors. theta energy: -96.354 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -1306.812398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.812398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.612398 (E_RNA) where: Base-Base interactions energy: -742.284 where: short stacking energy: -296.361 Base-Backbone interact. energy: -1.467 local terms energy: -312.861067 where: bonds (distance) C4'-P energy: -54.099 bonds (distance) P-C4' energy: -58.480 flat angles C4'-P-C4' energy: -67.685 flat angles P-C4'-P energy: -44.289 tors. eta vs tors. theta energy: -88.309 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -1255.450261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.450261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.250261 (E_RNA) where: Base-Base interactions energy: -725.803 where: short stacking energy: -284.432 Base-Backbone interact. energy: -1.312 local terms energy: -278.134732 where: bonds (distance) C4'-P energy: -56.084 bonds (distance) P-C4' energy: -40.586 flat angles C4'-P-C4' energy: -63.229 flat angles P-C4'-P energy: -34.332 tors. eta vs tors. theta energy: -83.904 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1525.930517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.930517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.530517 (E_RNA) where: Base-Base interactions energy: -898.661 where: short stacking energy: -364.878 Base-Backbone interact. energy: -1.914 local terms energy: -367.955691 where: bonds (distance) C4'-P energy: -67.869 bonds (distance) P-C4' energy: -58.182 flat angles C4'-P-C4' energy: -74.930 flat angles P-C4'-P energy: -58.287 tors. eta vs tors. theta energy: -108.688 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1501.820080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.820080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.420080 (E_RNA) where: Base-Base interactions energy: -865.018 where: short stacking energy: -354.159 Base-Backbone interact. energy: -2.223 local terms energy: -377.178893 where: bonds (distance) C4'-P energy: -70.753 bonds (distance) P-C4' energy: -74.388 flat angles C4'-P-C4' energy: -75.428 flat angles P-C4'-P energy: -42.968 tors. eta vs tors. theta energy: -113.641 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -1462.839975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.839975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.039975 (E_RNA) where: Base-Base interactions energy: -856.550 where: short stacking energy: -350.595 Base-Backbone interact. energy: 0.296 local terms energy: -352.786703 where: bonds (distance) C4'-P energy: -53.214 bonds (distance) P-C4' energy: -68.476 flat angles C4'-P-C4' energy: -70.113 flat angles P-C4'-P energy: -50.280 tors. eta vs tors. theta energy: -110.703 Dist. restrs. and SS energy: -253.800 (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: 10 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -1422.229775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.229775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.429775 (E_RNA) where: Base-Base interactions energy: -822.067 where: short stacking energy: -334.973 Base-Backbone interact. energy: -0.811 local terms energy: -345.551237 where: bonds (distance) C4'-P energy: -61.281 bonds (distance) P-C4' energy: -61.155 flat angles C4'-P-C4' energy: -73.261 flat angles P-C4'-P energy: -41.354 tors. eta vs tors. theta energy: -108.500 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -1379.709955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.709955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.709955 (E_RNA) where: Base-Base interactions energy: -781.550 where: short stacking energy: -323.174 Base-Backbone interact. energy: 0.181 local terms energy: -346.340772 where: bonds (distance) C4'-P energy: -59.186 bonds (distance) P-C4' energy: -60.980 flat angles C4'-P-C4' energy: -74.088 flat angles P-C4'-P energy: -57.692 tors. eta vs tors. theta energy: -94.396 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -1370.351841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.351841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.951841 (E_RNA) where: Base-Base interactions energy: -797.025 where: short stacking energy: -321.113 Base-Backbone interact. energy: 0.021 local terms energy: -315.948165 where: bonds (distance) C4'-P energy: -65.737 bonds (distance) P-C4' energy: -61.308 flat angles C4'-P-C4' energy: -65.648 flat angles P-C4'-P energy: -35.382 tors. eta vs tors. theta energy: -87.875 Dist. restrs. and SS energy: -257.400 (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: 202 Temperature: 1.200000 Total energy: -1362.519617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.519617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.719617 (E_RNA) where: Base-Base interactions energy: -781.524 where: short stacking energy: -317.337 Base-Backbone interact. energy: -1.742 local terms energy: -325.452875 where: bonds (distance) C4'-P energy: -56.291 bonds (distance) P-C4' energy: -56.267 flat angles C4'-P-C4' energy: -71.702 flat angles P-C4'-P energy: -49.718 tors. eta vs tors. theta energy: -91.475 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -1284.705662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.705662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.505662 (E_RNA) where: Base-Base interactions energy: -719.871 where: short stacking energy: -288.020 Base-Backbone interact. energy: 0.360 local terms energy: -314.994525 where: bonds (distance) C4'-P energy: -63.512 bonds (distance) P-C4' energy: -61.549 flat angles C4'-P-C4' energy: -63.532 flat angles P-C4'-P energy: -45.953 tors. eta vs tors. theta energy: -80.449 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -1275.215679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.215679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.415679 (E_RNA) where: Base-Base interactions energy: -730.314 where: short stacking energy: -304.195 Base-Backbone interact. energy: 2.094 local terms energy: -302.195749 where: bonds (distance) C4'-P energy: -57.861 bonds (distance) P-C4' energy: -53.358 flat angles C4'-P-C4' energy: -63.133 flat angles P-C4'-P energy: -35.836 tors. eta vs tors. theta energy: -92.008 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -1254.534768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.534768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.934768 (E_RNA) where: Base-Base interactions energy: -709.745 where: short stacking energy: -273.001 Base-Backbone interact. energy: 1.282 local terms energy: -290.472137 where: bonds (distance) C4'-P energy: -48.056 bonds (distance) P-C4' energy: -57.272 flat angles C4'-P-C4' energy: -62.902 flat angles P-C4'-P energy: -34.968 tors. eta vs tors. theta energy: -87.274 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1532.113304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.113304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.713304 (E_RNA) where: Base-Base interactions energy: -907.187 where: short stacking energy: -371.973 Base-Backbone interact. energy: -1.188 local terms energy: -366.338114 where: bonds (distance) C4'-P energy: -61.943 bonds (distance) P-C4' energy: -71.513 flat angles C4'-P-C4' energy: -78.304 flat angles P-C4'-P energy: -44.419 tors. eta vs tors. theta energy: -110.159 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1506.604265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.604265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.604265 (E_RNA) where: Base-Base interactions energy: -868.876 where: short stacking energy: -370.840 Base-Backbone interact. energy: 0.100 local terms energy: -385.828380 where: bonds (distance) C4'-P energy: -62.172 bonds (distance) P-C4' energy: -65.900 flat angles C4'-P-C4' energy: -78.837 flat angles P-C4'-P energy: -64.129 tors. eta vs tors. theta energy: -114.792 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -1476.353951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.353951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.953951 (E_RNA) where: Base-Base interactions energy: -859.620 where: short stacking energy: -350.907 Base-Backbone interact. energy: -1.421 local terms energy: -357.913412 where: bonds (distance) C4'-P energy: -67.323 bonds (distance) P-C4' energy: -62.785 flat angles C4'-P-C4' energy: -70.930 flat angles P-C4'-P energy: -47.900 tors. eta vs tors. theta energy: -108.974 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -1432.611766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.611766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.411766 (E_RNA) where: Base-Base interactions energy: -840.076 where: short stacking energy: -350.342 Base-Backbone interact. energy: -0.487 local terms energy: -332.848633 where: bonds (distance) C4'-P energy: -63.547 bonds (distance) P-C4' energy: -45.521 flat angles C4'-P-C4' energy: -67.569 flat angles P-C4'-P energy: -53.414 tors. eta vs tors. theta energy: -102.798 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -1402.919151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.919151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.319151 (E_RNA) where: Base-Base interactions energy: -793.003 where: short stacking energy: -321.684 Base-Backbone interact. energy: -1.037 local terms energy: -353.279131 where: bonds (distance) C4'-P energy: -73.737 bonds (distance) P-C4' energy: -59.715 flat angles C4'-P-C4' energy: -70.378 flat angles P-C4'-P energy: -49.792 tors. eta vs tors. theta energy: -99.656 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -1367.505793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.505793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.905793 (E_RNA) where: Base-Base interactions energy: -769.663 where: short stacking energy: -318.632 Base-Backbone interact. energy: 1.052 local terms energy: -343.294929 where: bonds (distance) C4'-P energy: -64.987 bonds (distance) P-C4' energy: -64.499 flat angles C4'-P-C4' energy: -62.547 flat angles P-C4'-P energy: -53.995 tors. eta vs tors. theta energy: -97.267 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -1387.051426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.051426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.251426 (E_RNA) where: Base-Base interactions energy: -816.436 where: short stacking energy: -339.839 Base-Backbone interact. energy: -1.067 local terms energy: -315.748157 where: bonds (distance) C4'-P energy: -50.702 bonds (distance) P-C4' energy: -48.801 flat angles C4'-P-C4' energy: -62.103 flat angles P-C4'-P energy: -48.907 tors. eta vs tors. theta energy: -105.236 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -1311.535475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.535475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.735475 (E_RNA) where: Base-Base interactions energy: -748.943 where: short stacking energy: -305.939 Base-Backbone interact. energy: -0.770 local terms energy: -308.022108 where: bonds (distance) C4'-P energy: -54.798 bonds (distance) P-C4' energy: -62.645 flat angles C4'-P-C4' energy: -63.205 flat angles P-C4'-P energy: -49.848 tors. eta vs tors. theta energy: -77.526 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -1249.835847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.835847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.835847 (E_RNA) where: Base-Base interactions energy: -702.478 where: short stacking energy: -278.383 Base-Backbone interact. energy: 1.937 local terms energy: -297.294768 where: bonds (distance) C4'-P energy: -57.014 bonds (distance) P-C4' energy: -53.460 flat angles C4'-P-C4' energy: -56.387 flat angles P-C4'-P energy: -51.953 tors. eta vs tors. theta energy: -78.482 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -1235.152970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.152970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.752970 (E_RNA) where: Base-Base interactions energy: -684.252 where: short stacking energy: -263.660 Base-Backbone interact. energy: -1.035 local terms energy: -301.465518 where: bonds (distance) C4'-P energy: -58.350 bonds (distance) P-C4' energy: -64.920 flat angles C4'-P-C4' energy: -67.216 flat angles P-C4'-P energy: -44.590 tors. eta vs tors. theta energy: -66.389 Dist. restrs. and SS energy: -248.400 (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: 3 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1535.344532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.344532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.944532 (E_RNA) where: Base-Base interactions energy: -893.151 where: short stacking energy: -380.196 Base-Backbone interact. energy: 0.710 local terms energy: -385.502766 where: bonds (distance) C4'-P energy: -62.545 bonds (distance) P-C4' energy: -72.554 flat angles C4'-P-C4' energy: -79.215 flat angles P-C4'-P energy: -61.331 tors. eta vs tors. theta energy: -109.858 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1521.590690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.590690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.790690 (E_RNA) where: Base-Base interactions energy: -899.986 where: short stacking energy: -366.946 Base-Backbone interact. energy: -1.124 local terms energy: -366.680250 where: bonds (distance) C4'-P energy: -59.842 bonds (distance) P-C4' energy: -68.540 flat angles C4'-P-C4' energy: -82.290 flat angles P-C4'-P energy: -49.276 tors. eta vs tors. theta energy: -106.733 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -1460.471400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.471400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.671400 (E_RNA) where: Base-Base interactions energy: -848.311 where: short stacking energy: -347.641 Base-Backbone interact. energy: -0.801 local terms energy: -357.560125 where: bonds (distance) C4'-P energy: -58.492 bonds (distance) P-C4' energy: -68.980 flat angles C4'-P-C4' energy: -79.231 flat angles P-C4'-P energy: -53.420 tors. eta vs tors. theta energy: -97.437 Dist. restrs. and SS energy: -253.800 (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: 204 Temperature: 1.050000 Total energy: -1443.298439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.298439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.898439 (E_RNA) where: Base-Base interactions energy: -833.832 where: short stacking energy: -324.458 Base-Backbone interact. energy: -0.531 local terms energy: -351.535958 where: bonds (distance) C4'-P energy: -66.233 bonds (distance) P-C4' energy: -72.224 flat angles C4'-P-C4' energy: -67.104 flat angles P-C4'-P energy: -49.251 tors. eta vs tors. theta energy: -96.725 Dist. restrs. and SS energy: -257.400 (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: 204 Temperature: 1.100000 Total energy: -1397.370133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.370133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.770133 (E_RNA) where: Base-Base interactions energy: -802.611 where: short stacking energy: -317.423 Base-Backbone interact. energy: -1.291 local terms energy: -337.867965 where: bonds (distance) C4'-P energy: -71.540 bonds (distance) P-C4' energy: -58.685 flat angles C4'-P-C4' energy: -65.043 flat angles P-C4'-P energy: -39.778 tors. eta vs tors. theta energy: -102.822 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -1387.832771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.832771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.432771 (E_RNA) where: Base-Base interactions energy: -789.663 where: short stacking energy: -324.964 Base-Backbone interact. energy: -0.793 local terms energy: -339.976611 where: bonds (distance) C4'-P energy: -63.209 bonds (distance) P-C4' energy: -65.594 flat angles C4'-P-C4' energy: -66.840 flat angles P-C4'-P energy: -48.302 tors. eta vs tors. theta energy: -96.032 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -1365.954185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.954185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.354185 (E_RNA) where: Base-Base interactions energy: -786.949 where: short stacking energy: -317.723 Base-Backbone interact. energy: -1.183 local terms energy: -331.221578 where: bonds (distance) C4'-P energy: -58.207 bonds (distance) P-C4' energy: -55.922 flat angles C4'-P-C4' energy: -78.266 flat angles P-C4'-P energy: -44.553 tors. eta vs tors. theta energy: -94.274 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -1351.399292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.399292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.399292 (E_RNA) where: Base-Base interactions energy: -786.058 where: short stacking energy: -322.447 Base-Backbone interact. energy: -0.645 local terms energy: -312.696533 where: bonds (distance) C4'-P energy: -51.733 bonds (distance) P-C4' energy: -56.225 flat angles C4'-P-C4' energy: -67.415 flat angles P-C4'-P energy: -44.357 tors. eta vs tors. theta energy: -92.967 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -1284.047950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.047950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.247950 (E_RNA) where: Base-Base interactions energy: -738.500 where: short stacking energy: -288.587 Base-Backbone interact. energy: 0.386 local terms energy: -292.134152 where: bonds (distance) C4'-P energy: -59.759 bonds (distance) P-C4' energy: -52.911 flat angles C4'-P-C4' energy: -71.803 flat angles P-C4'-P energy: -29.991 tors. eta vs tors. theta energy: -77.670 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -1278.748957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.748957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.348957 (E_RNA) where: Base-Base interactions energy: -736.400 where: short stacking energy: -304.778 Base-Backbone interact. energy: -0.598 local terms energy: -293.350315 where: bonds (distance) C4'-P energy: -51.906 bonds (distance) P-C4' energy: -53.613 flat angles C4'-P-C4' energy: -56.217 flat angles P-C4'-P energy: -43.257 tors. eta vs tors. theta energy: -88.358 Dist. restrs. and SS energy: -248.400 (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: 3 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1527.788954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.788954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.588954 (E_RNA) where: Base-Base interactions energy: -917.608 where: short stacking energy: -365.206 Base-Backbone interact. energy: -1.131 local terms energy: -349.850188 where: bonds (distance) C4'-P energy: -61.390 bonds (distance) P-C4' energy: -55.214 flat angles C4'-P-C4' energy: -76.519 flat angles P-C4'-P energy: -47.880 tors. eta vs tors. theta energy: -108.846 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1513.159673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.159673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.959673 (E_RNA) where: Base-Base interactions energy: -883.415 where: short stacking energy: -376.038 Base-Backbone interact. energy: -0.186 local terms energy: -370.358285 where: bonds (distance) C4'-P energy: -69.086 bonds (distance) P-C4' energy: -69.950 flat angles C4'-P-C4' energy: -75.178 flat angles P-C4'-P energy: -47.401 tors. eta vs tors. theta energy: -108.742 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -1484.326419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.326419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.926419 (E_RNA) where: Base-Base interactions energy: -859.594 where: short stacking energy: -358.490 Base-Backbone interact. energy: 0.008 local terms energy: -367.340704 where: bonds (distance) C4'-P energy: -63.675 bonds (distance) P-C4' energy: -64.171 flat angles C4'-P-C4' energy: -68.972 flat angles P-C4'-P energy: -60.605 tors. eta vs tors. theta energy: -109.917 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -1433.470284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.470284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.670284 (E_RNA) where: Base-Base interactions energy: -820.966 where: short stacking energy: -347.108 Base-Backbone interact. energy: -2.844 local terms energy: -355.860028 where: bonds (distance) C4'-P energy: -67.509 bonds (distance) P-C4' energy: -67.460 flat angles C4'-P-C4' energy: -68.414 flat angles P-C4'-P energy: -55.161 tors. eta vs tors. theta energy: -97.316 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -1405.111002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.111002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.111002 (E_RNA) where: Base-Base interactions energy: -811.647 where: short stacking energy: -342.054 Base-Backbone interact. energy: -0.420 local terms energy: -341.043518 where: bonds (distance) C4'-P energy: -60.190 bonds (distance) P-C4' energy: -65.031 flat angles C4'-P-C4' energy: -63.871 flat angles P-C4'-P energy: -44.274 tors. eta vs tors. theta energy: -107.677 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -1370.817739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.817739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.017739 (E_RNA) where: Base-Base interactions energy: -790.572 where: short stacking energy: -314.942 Base-Backbone interact. energy: -2.019 local terms energy: -324.426857 where: bonds (distance) C4'-P energy: -59.772 bonds (distance) P-C4' energy: -55.898 flat angles C4'-P-C4' energy: -57.960 flat angles P-C4'-P energy: -51.399 tors. eta vs tors. theta energy: -99.398 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -1366.215400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.215400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.615400 (E_RNA) where: Base-Base interactions energy: -783.364 where: short stacking energy: -322.960 Base-Backbone interact. energy: 0.762 local terms energy: -337.013198 where: bonds (distance) C4'-P energy: -58.457 bonds (distance) P-C4' energy: -54.989 flat angles C4'-P-C4' energy: -79.364 flat angles P-C4'-P energy: -47.257 tors. eta vs tors. theta energy: -96.946 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -1346.183403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.183403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.183403 (E_RNA) where: Base-Base interactions energy: -800.541 where: short stacking energy: -322.714 Base-Backbone interact. energy: 0.110 local terms energy: -293.753014 where: bonds (distance) C4'-P energy: -57.419 bonds (distance) P-C4' energy: -51.198 flat angles C4'-P-C4' energy: -58.642 flat angles P-C4'-P energy: -38.663 tors. eta vs tors. theta energy: -87.831 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -1269.754565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.754565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.954565 (E_RNA) where: Base-Base interactions energy: -715.241 where: short stacking energy: -284.441 Base-Backbone interact. energy: -1.332 local terms energy: -299.381397 where: bonds (distance) C4'-P energy: -52.257 bonds (distance) P-C4' energy: -64.976 flat angles C4'-P-C4' energy: -57.437 flat angles P-C4'-P energy: -38.469 tors. eta vs tors. theta energy: -86.242 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -1277.001983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.001983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.201983 (E_RNA) where: Base-Base interactions energy: -719.397 where: short stacking energy: -286.551 Base-Backbone interact. energy: -1.470 local terms energy: -302.334348 where: bonds (distance) C4'-P energy: -50.162 bonds (distance) P-C4' energy: -52.254 flat angles C4'-P-C4' energy: -64.106 flat angles P-C4'-P energy: -48.755 tors. eta vs tors. theta energy: -87.058 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1517.378753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.378753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.978753 (E_RNA) where: Base-Base interactions energy: -882.902 where: short stacking energy: -357.833 Base-Backbone interact. energy: -0.269 local terms energy: -376.808206 where: bonds (distance) C4'-P energy: -73.372 bonds (distance) P-C4' energy: -70.612 flat angles C4'-P-C4' energy: -67.237 flat angles P-C4'-P energy: -56.712 tors. eta vs tors. theta energy: -108.876 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1511.136032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.136032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.936032 (E_RNA) where: Base-Base interactions energy: -871.521 where: short stacking energy: -351.657 Base-Backbone interact. energy: -0.503 local terms energy: -379.912645 where: bonds (distance) C4'-P energy: -71.205 bonds (distance) P-C4' energy: -71.192 flat angles C4'-P-C4' energy: -69.234 flat angles P-C4'-P energy: -60.258 tors. eta vs tors. theta energy: -108.023 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -1444.450330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.450330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.850330 (E_RNA) where: Base-Base interactions energy: -845.292 where: short stacking energy: -335.954 Base-Backbone interact. energy: -4.165 local terms energy: -339.393595 where: bonds (distance) C4'-P energy: -50.727 bonds (distance) P-C4' energy: -68.208 flat angles C4'-P-C4' energy: -71.828 flat angles P-C4'-P energy: -48.416 tors. eta vs tors. theta energy: -100.214 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -1438.774102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.774102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.374102 (E_RNA) where: Base-Base interactions energy: -818.482 where: short stacking energy: -326.397 Base-Backbone interact. energy: -1.334 local terms energy: -361.558059 where: bonds (distance) C4'-P energy: -65.744 bonds (distance) P-C4' energy: -68.615 flat angles C4'-P-C4' energy: -78.755 flat angles P-C4'-P energy: -49.320 tors. eta vs tors. theta energy: -99.124 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -1399.873410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.873410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.473410 (E_RNA) where: Base-Base interactions energy: -788.695 where: short stacking energy: -313.010 Base-Backbone interact. energy: -1.196 local terms energy: -352.582408 where: bonds (distance) C4'-P energy: -64.935 bonds (distance) P-C4' energy: -61.089 flat angles C4'-P-C4' energy: -78.470 flat angles P-C4'-P energy: -51.251 tors. eta vs tors. theta energy: -96.837 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -1374.270542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.270542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.870542 (E_RNA) where: Base-Base interactions energy: -799.916 where: short stacking energy: -340.055 Base-Backbone interact. energy: -1.814 local terms energy: -315.140973 where: bonds (distance) C4'-P energy: -55.580 bonds (distance) P-C4' energy: -52.402 flat angles C4'-P-C4' energy: -66.678 flat angles P-C4'-P energy: -43.648 tors. eta vs tors. theta energy: -96.834 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -1327.715983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.715983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.115983 (E_RNA) where: Base-Base interactions energy: -752.948 where: short stacking energy: -302.422 Base-Backbone interact. energy: 2.340 local terms energy: -321.507471 where: bonds (distance) C4'-P energy: -57.771 bonds (distance) P-C4' energy: -56.475 flat angles C4'-P-C4' energy: -72.022 flat angles P-C4'-P energy: -44.619 tors. eta vs tors. theta energy: -90.620 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -1328.632096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.632096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.032096 (E_RNA) where: Base-Base interactions energy: -754.047 where: short stacking energy: -295.268 Base-Backbone interact. energy: -1.826 local terms energy: -317.159274 where: bonds (distance) C4'-P energy: -56.685 bonds (distance) P-C4' energy: -65.052 flat angles C4'-P-C4' energy: -60.197 flat angles P-C4'-P energy: -39.482 tors. eta vs tors. theta energy: -95.743 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -1306.797173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.797173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.197173 (E_RNA) where: Base-Base interactions energy: -739.947 where: short stacking energy: -304.036 Base-Backbone interact. energy: -2.438 local terms energy: -308.812268 where: bonds (distance) C4'-P energy: -42.810 bonds (distance) P-C4' energy: -62.237 flat angles C4'-P-C4' energy: -63.842 flat angles P-C4'-P energy: -50.367 tors. eta vs tors. theta energy: -89.556 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -1264.615965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.615965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.015965 (E_RNA) where: Base-Base interactions energy: -717.891 where: short stacking energy: -288.491 Base-Backbone interact. energy: 1.961 local terms energy: -293.086649 where: bonds (distance) C4'-P energy: -56.371 bonds (distance) P-C4' energy: -58.815 flat angles C4'-P-C4' energy: -52.677 flat angles P-C4'-P energy: -36.217 tors. eta vs tors. theta energy: -89.006 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1506.019876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.019876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.419876 (E_RNA) where: Base-Base interactions energy: -882.034 where: short stacking energy: -358.870 Base-Backbone interact. energy: 1.465 local terms energy: -369.850283 where: bonds (distance) C4'-P energy: -71.731 bonds (distance) P-C4' energy: -64.130 flat angles C4'-P-C4' energy: -78.080 flat angles P-C4'-P energy: -44.238 tors. eta vs tors. theta energy: -111.671 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1510.094482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.094482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.694482 (E_RNA) where: Base-Base interactions energy: -876.545 where: short stacking energy: -372.667 Base-Backbone interact. energy: -0.664 local terms energy: -375.484790 where: bonds (distance) C4'-P energy: -64.534 bonds (distance) P-C4' energy: -65.734 flat angles C4'-P-C4' energy: -84.805 flat angles P-C4'-P energy: -54.651 tors. eta vs tors. theta energy: -105.760 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -1448.176097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.176097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.776097 (E_RNA) where: Base-Base interactions energy: -840.650 where: short stacking energy: -361.269 Base-Backbone interact. energy: -1.096 local terms energy: -349.030102 where: bonds (distance) C4'-P energy: -61.628 bonds (distance) P-C4' energy: -58.662 flat angles C4'-P-C4' energy: -71.200 flat angles P-C4'-P energy: -50.684 tors. eta vs tors. theta energy: -106.856 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -1443.638998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.638998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.438998 (E_RNA) where: Base-Base interactions energy: -846.309 where: short stacking energy: -358.218 Base-Backbone interact. energy: -0.920 local terms energy: -337.209781 where: bonds (distance) C4'-P energy: -53.951 bonds (distance) P-C4' energy: -65.675 flat angles C4'-P-C4' energy: -73.815 flat angles P-C4'-P energy: -35.272 tors. eta vs tors. theta energy: -108.497 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -1414.733829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.733829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.133829 (E_RNA) where: Base-Base interactions energy: -811.778 where: short stacking energy: -321.376 Base-Backbone interact. energy: 1.971 local terms energy: -349.326831 where: bonds (distance) C4'-P energy: -63.654 bonds (distance) P-C4' energy: -62.902 flat angles C4'-P-C4' energy: -73.708 flat angles P-C4'-P energy: -45.028 tors. eta vs tors. theta energy: -104.036 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -1364.799235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.799235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.599235 (E_RNA) where: Base-Base interactions energy: -767.161 where: short stacking energy: -331.500 Base-Backbone interact. energy: -0.596 local terms energy: -337.842461 where: bonds (distance) C4'-P energy: -66.138 bonds (distance) P-C4' energy: -58.188 flat angles C4'-P-C4' energy: -67.099 flat angles P-C4'-P energy: -43.515 tors. eta vs tors. theta energy: -102.902 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -1327.635709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.635709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.435709 (E_RNA) where: Base-Base interactions energy: -759.192 where: short stacking energy: -318.008 Base-Backbone interact. energy: -0.775 local terms energy: -317.469550 where: bonds (distance) C4'-P energy: -50.780 bonds (distance) P-C4' energy: -37.994 flat angles C4'-P-C4' energy: -75.108 flat angles P-C4'-P energy: -53.409 tors. eta vs tors. theta energy: -100.179 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -1364.447098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.447098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.047098 (E_RNA) where: Base-Base interactions energy: -791.998 where: short stacking energy: -308.655 Base-Backbone interact. energy: -1.781 local terms energy: -331.267460 where: bonds (distance) C4'-P energy: -63.538 bonds (distance) P-C4' energy: -56.441 flat angles C4'-P-C4' energy: -78.378 flat angles P-C4'-P energy: -37.197 tors. eta vs tors. theta energy: -95.713 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -1291.783777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.783777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.983777 (E_RNA) where: Base-Base interactions energy: -731.990 where: short stacking energy: -289.624 Base-Backbone interact. energy: -0.434 local terms energy: -305.559321 where: bonds (distance) C4'-P energy: -54.317 bonds (distance) P-C4' energy: -55.154 flat angles C4'-P-C4' energy: -67.141 flat angles P-C4'-P energy: -40.470 tors. eta vs tors. theta energy: -88.477 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -1263.051680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.051680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.451680 (E_RNA) where: Base-Base interactions energy: -721.046 where: short stacking energy: -292.301 Base-Backbone interact. energy: -0.379 local terms energy: -286.026319 where: bonds (distance) C4'-P energy: -44.931 bonds (distance) P-C4' energy: -55.530 flat angles C4'-P-C4' energy: -61.258 flat angles P-C4'-P energy: -39.589 tors. eta vs tors. theta energy: -84.719 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1525.092774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.092774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.892774 (E_RNA) where: Base-Base interactions energy: -895.893 where: short stacking energy: -370.355 Base-Backbone interact. energy: -0.984 local terms energy: -369.016123 where: bonds (distance) C4'-P energy: -64.353 bonds (distance) P-C4' energy: -57.696 flat angles C4'-P-C4' energy: -80.767 flat angles P-C4'-P energy: -54.169 tors. eta vs tors. theta energy: -112.032 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1506.770088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.770088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.170088 (E_RNA) where: Base-Base interactions energy: -883.832 where: short stacking energy: -354.903 Base-Backbone interact. energy: -0.034 local terms energy: -367.304367 where: bonds (distance) C4'-P energy: -59.733 bonds (distance) P-C4' energy: -69.684 flat angles C4'-P-C4' energy: -83.040 flat angles P-C4'-P energy: -48.263 tors. eta vs tors. theta energy: -106.585 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -1456.112543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.112543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.512543 (E_RNA) where: Base-Base interactions energy: -830.354 where: short stacking energy: -350.708 Base-Backbone interact. energy: -0.454 local terms energy: -369.704327 where: bonds (distance) C4'-P energy: -74.101 bonds (distance) P-C4' energy: -73.194 flat angles C4'-P-C4' energy: -64.389 flat angles P-C4'-P energy: -43.648 tors. eta vs tors. theta energy: -114.372 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -1441.096059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.096059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.696059 (E_RNA) where: Base-Base interactions energy: -843.242 where: short stacking energy: -350.826 Base-Backbone interact. energy: -1.569 local terms energy: -347.884799 where: bonds (distance) C4'-P energy: -55.714 bonds (distance) P-C4' energy: -63.804 flat angles C4'-P-C4' energy: -79.827 flat angles P-C4'-P energy: -51.159 tors. eta vs tors. theta energy: -97.382 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -1402.628036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.628036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.628036 (E_RNA) where: Base-Base interactions energy: -808.960 where: short stacking energy: -321.714 Base-Backbone interact. energy: -0.557 local terms energy: -341.111772 where: bonds (distance) C4'-P energy: -58.724 bonds (distance) P-C4' energy: -67.122 flat angles C4'-P-C4' energy: -66.695 flat angles P-C4'-P energy: -51.775 tors. eta vs tors. theta energy: -96.797 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -1352.136112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.136112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.336112 (E_RNA) where: Base-Base interactions energy: -772.391 where: short stacking energy: -311.680 Base-Backbone interact. energy: -0.778 local terms energy: -325.166236 where: bonds (distance) C4'-P energy: -52.364 bonds (distance) P-C4' energy: -59.985 flat angles C4'-P-C4' energy: -68.108 flat angles P-C4'-P energy: -51.867 tors. eta vs tors. theta energy: -92.842 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -1358.500992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.500992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.300992 (E_RNA) where: Base-Base interactions energy: -798.624 where: short stacking energy: -323.641 Base-Backbone interact. energy: -1.302 local terms energy: -308.375122 where: bonds (distance) C4'-P energy: -50.046 bonds (distance) P-C4' energy: -53.272 flat angles C4'-P-C4' energy: -69.840 flat angles P-C4'-P energy: -38.433 tors. eta vs tors. theta energy: -96.784 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -1339.285479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.285479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.685479 (E_RNA) where: Base-Base interactions energy: -777.470 where: short stacking energy: -318.837 Base-Backbone interact. energy: -1.349 local terms energy: -313.866158 where: bonds (distance) C4'-P energy: -53.708 bonds (distance) P-C4' energy: -60.084 flat angles C4'-P-C4' energy: -66.225 flat angles P-C4'-P energy: -34.558 tors. eta vs tors. theta energy: -99.292 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -1290.915331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.915331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.715331 (E_RNA) where: Base-Base interactions energy: -728.929 where: short stacking energy: -305.172 Base-Backbone interact. energy: 0.614 local terms energy: -312.400504 where: bonds (distance) C4'-P energy: -50.828 bonds (distance) P-C4' energy: -62.130 flat angles C4'-P-C4' energy: -64.753 flat angles P-C4'-P energy: -46.593 tors. eta vs tors. theta energy: -88.096 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -1219.826039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.826039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.826039 (E_RNA) where: Base-Base interactions energy: -699.024 where: short stacking energy: -273.462 Base-Backbone interact. energy: 2.071 local terms energy: -270.873780 where: bonds (distance) C4'-P energy: -51.015 bonds (distance) P-C4' energy: -53.799 flat angles C4'-P-C4' energy: -73.164 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -66.634 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1525.204222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.204222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.004222 (E_RNA) where: Base-Base interactions energy: -892.854 where: short stacking energy: -369.916 Base-Backbone interact. energy: -0.826 local terms energy: -372.323863 where: bonds (distance) C4'-P energy: -65.466 bonds (distance) P-C4' energy: -61.784 flat angles C4'-P-C4' energy: -80.781 flat angles P-C4'-P energy: -54.035 tors. eta vs tors. theta energy: -110.258 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1490.109690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.109690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.709690 (E_RNA) where: Base-Base interactions energy: -862.695 where: short stacking energy: -368.407 Base-Backbone interact. energy: -0.575 local terms energy: -369.439692 where: bonds (distance) C4'-P energy: -62.843 bonds (distance) P-C4' energy: -62.389 flat angles C4'-P-C4' energy: -84.155 flat angles P-C4'-P energy: -49.221 tors. eta vs tors. theta energy: -110.831 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -1495.724709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.724709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.524709 (E_RNA) where: Base-Base interactions energy: -879.044 where: short stacking energy: -364.205 Base-Backbone interact. energy: 3.738 local terms energy: -361.218947 where: bonds (distance) C4'-P energy: -70.889 bonds (distance) P-C4' energy: -58.302 flat angles C4'-P-C4' energy: -74.941 flat angles P-C4'-P energy: -50.486 tors. eta vs tors. theta energy: -106.600 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -1436.251508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.251508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.651508 (E_RNA) where: Base-Base interactions energy: -818.868 where: short stacking energy: -340.439 Base-Backbone interact. energy: -2.847 local terms energy: -358.936694 where: bonds (distance) C4'-P energy: -59.141 bonds (distance) P-C4' energy: -68.251 flat angles C4'-P-C4' energy: -76.946 flat angles P-C4'-P energy: -50.235 tors. eta vs tors. theta energy: -104.364 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -1399.635947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.635947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.435947 (E_RNA) where: Base-Base interactions energy: -821.083 where: short stacking energy: -316.095 Base-Backbone interact. energy: -2.104 local terms energy: -326.249455 where: bonds (distance) C4'-P energy: -50.807 bonds (distance) P-C4' energy: -59.018 flat angles C4'-P-C4' energy: -68.260 flat angles P-C4'-P energy: -47.102 tors. eta vs tors. theta energy: -101.063 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -1383.196593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.196593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.196593 (E_RNA) where: Base-Base interactions energy: -779.578 where: short stacking energy: -326.441 Base-Backbone interact. energy: -1.364 local terms energy: -350.254359 where: bonds (distance) C4'-P energy: -61.959 bonds (distance) P-C4' energy: -66.476 flat angles C4'-P-C4' energy: -77.995 flat angles P-C4'-P energy: -45.780 tors. eta vs tors. theta energy: -98.043 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -1367.743002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.743002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.343002 (E_RNA) where: Base-Base interactions energy: -789.167 where: short stacking energy: -322.145 Base-Backbone interact. energy: -1.298 local terms energy: -328.878083 where: bonds (distance) C4'-P energy: -52.737 bonds (distance) P-C4' energy: -56.645 flat angles C4'-P-C4' energy: -70.947 flat angles P-C4'-P energy: -45.636 tors. eta vs tors. theta energy: -102.913 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -1328.735949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.735949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.735949 (E_RNA) where: Base-Base interactions energy: -750.167 where: short stacking energy: -306.661 Base-Backbone interact. energy: -1.775 local terms energy: -333.793482 where: bonds (distance) C4'-P energy: -58.531 bonds (distance) P-C4' energy: -64.483 flat angles C4'-P-C4' energy: -69.927 flat angles P-C4'-P energy: -49.799 tors. eta vs tors. theta energy: -91.053 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -1280.255793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.255793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.255793 (E_RNA) where: Base-Base interactions energy: -725.156 where: short stacking energy: -301.868 Base-Backbone interact. energy: -1.013 local terms energy: -302.086927 where: bonds (distance) C4'-P energy: -49.352 bonds (distance) P-C4' energy: -65.319 flat angles C4'-P-C4' energy: -63.684 flat angles P-C4'-P energy: -39.092 tors. eta vs tors. theta energy: -84.639 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -1215.859452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.859452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.059452 (E_RNA) where: Base-Base interactions energy: -685.850 where: short stacking energy: -268.846 Base-Backbone interact. energy: -0.393 local terms energy: -275.816655 where: bonds (distance) C4'-P energy: -52.963 bonds (distance) P-C4' energy: -52.482 flat angles C4'-P-C4' energy: -56.777 flat angles P-C4'-P energy: -44.904 tors. eta vs tors. theta energy: -68.691 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1531.637057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.637057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.437057 (E_RNA) where: Base-Base interactions energy: -895.894 where: short stacking energy: -364.070 Base-Backbone interact. energy: -0.808 local terms energy: -375.734951 where: bonds (distance) C4'-P energy: -72.824 bonds (distance) P-C4' energy: -68.769 flat angles C4'-P-C4' energy: -73.528 flat angles P-C4'-P energy: -52.941 tors. eta vs tors. theta energy: -107.673 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1507.079743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.079743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.679743 (E_RNA) where: Base-Base interactions energy: -879.209 where: short stacking energy: -373.804 Base-Backbone interact. energy: -0.719 local terms energy: -369.751536 where: bonds (distance) C4'-P energy: -61.570 bonds (distance) P-C4' energy: -70.566 flat angles C4'-P-C4' energy: -82.182 flat angles P-C4'-P energy: -42.425 tors. eta vs tors. theta energy: -113.009 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -1485.933201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.933201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.533201 (E_RNA) where: Base-Base interactions energy: -870.903 where: short stacking energy: -339.090 Base-Backbone interact. energy: 5.320 local terms energy: -362.950772 where: bonds (distance) C4'-P energy: -58.493 bonds (distance) P-C4' energy: -72.502 flat angles C4'-P-C4' energy: -72.282 flat angles P-C4'-P energy: -51.928 tors. eta vs tors. theta energy: -107.745 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -1440.178649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.178649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.378649 (E_RNA) where: Base-Base interactions energy: -837.468 where: short stacking energy: -342.692 Base-Backbone interact. energy: 0.743 local terms energy: -349.653830 where: bonds (distance) C4'-P energy: -54.162 bonds (distance) P-C4' energy: -66.717 flat angles C4'-P-C4' energy: -74.523 flat angles P-C4'-P energy: -49.130 tors. eta vs tors. theta energy: -105.123 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -1395.077500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.077500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.677500 (E_RNA) where: Base-Base interactions energy: -800.537 where: short stacking energy: -329.707 Base-Backbone interact. energy: -2.178 local terms energy: -334.962710 where: bonds (distance) C4'-P energy: -54.622 bonds (distance) P-C4' energy: -61.461 flat angles C4'-P-C4' energy: -75.664 flat angles P-C4'-P energy: -44.482 tors. eta vs tors. theta energy: -98.733 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -1373.777533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.777533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.377533 (E_RNA) where: Base-Base interactions energy: -788.231 where: short stacking energy: -325.821 Base-Backbone interact. energy: 0.264 local terms energy: -328.410687 where: bonds (distance) C4'-P energy: -70.126 bonds (distance) P-C4' energy: -49.968 flat angles C4'-P-C4' energy: -69.446 flat angles P-C4'-P energy: -47.193 tors. eta vs tors. theta energy: -91.678 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -1391.556622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.556622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.756622 (E_RNA) where: Base-Base interactions energy: -786.977 where: short stacking energy: -313.621 Base-Backbone interact. energy: -2.381 local terms energy: -348.398512 where: bonds (distance) C4'-P energy: -69.390 bonds (distance) P-C4' energy: -59.319 flat angles C4'-P-C4' energy: -72.283 flat angles P-C4'-P energy: -48.729 tors. eta vs tors. theta energy: -98.678 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -1282.842679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.842679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.242679 (E_RNA) where: Base-Base interactions energy: -729.750 where: short stacking energy: -289.757 Base-Backbone interact. energy: -1.019 local terms energy: -296.473678 where: bonds (distance) C4'-P energy: -40.226 bonds (distance) P-C4' energy: -57.132 flat angles C4'-P-C4' energy: -68.949 flat angles P-C4'-P energy: -50.350 tors. eta vs tors. theta energy: -79.817 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -1314.485965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.485965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.285965 (E_RNA) where: Base-Base interactions energy: -743.693 where: short stacking energy: -312.616 Base-Backbone interact. energy: 0.808 local terms energy: -321.400771 where: bonds (distance) C4'-P energy: -65.171 bonds (distance) P-C4' energy: -47.378 flat angles C4'-P-C4' energy: -64.174 flat angles P-C4'-P energy: -52.692 tors. eta vs tors. theta energy: -91.986 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -1231.029398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.029398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.029398 (E_RNA) where: Base-Base interactions energy: -712.366 where: short stacking energy: -280.547 Base-Backbone interact. energy: -1.183 local terms energy: -265.481029 where: bonds (distance) C4'-P energy: -54.227 bonds (distance) P-C4' energy: -48.361 flat angles C4'-P-C4' energy: -50.252 flat angles P-C4'-P energy: -37.840 tors. eta vs tors. theta energy: -74.801 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1524.048018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.048018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.848018 (E_RNA) where: Base-Base interactions energy: -876.615 where: short stacking energy: -368.090 Base-Backbone interact. energy: -0.949 local terms energy: -387.284069 where: bonds (distance) C4'-P energy: -69.890 bonds (distance) P-C4' energy: -74.487 flat angles C4'-P-C4' energy: -75.999 flat angles P-C4'-P energy: -54.093 tors. eta vs tors. theta energy: -112.816 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1520.901164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.901164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.701164 (E_RNA) where: Base-Base interactions energy: -891.332 where: short stacking energy: -354.204 Base-Backbone interact. energy: 0.681 local terms energy: -371.050583 where: bonds (distance) C4'-P energy: -62.885 bonds (distance) P-C4' energy: -62.226 flat angles C4'-P-C4' energy: -80.905 flat angles P-C4'-P energy: -56.445 tors. eta vs tors. theta energy: -108.590 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -1479.585301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.585301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.585301 (E_RNA) where: Base-Base interactions energy: -864.470 where: short stacking energy: -351.167 Base-Backbone interact. energy: -2.582 local terms energy: -360.533333 where: bonds (distance) C4'-P energy: -50.331 bonds (distance) P-C4' energy: -73.104 flat angles C4'-P-C4' energy: -77.696 flat angles P-C4'-P energy: -49.352 tors. eta vs tors. theta energy: -110.050 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -1421.941409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.941409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.541409 (E_RNA) where: Base-Base interactions energy: -820.957 where: short stacking energy: -329.727 Base-Backbone interact. energy: -1.112 local terms energy: -342.472606 where: bonds (distance) C4'-P energy: -56.747 bonds (distance) P-C4' energy: -69.779 flat angles C4'-P-C4' energy: -75.199 flat angles P-C4'-P energy: -40.411 tors. eta vs tors. theta energy: -100.338 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -1371.382432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.382432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.182432 (E_RNA) where: Base-Base interactions energy: -797.615 where: short stacking energy: -318.063 Base-Backbone interact. energy: 0.466 local terms energy: -315.033206 where: bonds (distance) C4'-P energy: -52.049 bonds (distance) P-C4' energy: -65.551 flat angles C4'-P-C4' energy: -67.298 flat angles P-C4'-P energy: -35.048 tors. eta vs tors. theta energy: -95.088 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -1361.650431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.650431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.450431 (E_RNA) where: Base-Base interactions energy: -783.890 where: short stacking energy: -316.329 Base-Backbone interact. energy: -1.175 local terms energy: -317.385732 where: bonds (distance) C4'-P energy: -56.235 bonds (distance) P-C4' energy: -55.525 flat angles C4'-P-C4' energy: -68.636 flat angles P-C4'-P energy: -40.701 tors. eta vs tors. theta energy: -96.289 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -1375.211341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.211341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.411341 (E_RNA) where: Base-Base interactions energy: -790.640 where: short stacking energy: -327.943 Base-Backbone interact. energy: 1.115 local terms energy: -331.886527 where: bonds (distance) C4'-P energy: -66.858 bonds (distance) P-C4' energy: -58.023 flat angles C4'-P-C4' energy: -69.144 flat angles P-C4'-P energy: -39.147 tors. eta vs tors. theta energy: -98.715 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -1325.581555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.581555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.581555 (E_RNA) where: Base-Base interactions energy: -760.278 where: short stacking energy: -309.859 Base-Backbone interact. energy: 0.440 local terms energy: -322.743765 where: bonds (distance) C4'-P energy: -57.379 bonds (distance) P-C4' energy: -56.469 flat angles C4'-P-C4' energy: -66.993 flat angles P-C4'-P energy: -42.371 tors. eta vs tors. theta energy: -99.531 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -1262.682785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.682785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.282785 (E_RNA) where: Base-Base interactions energy: -721.792 where: short stacking energy: -289.693 Base-Backbone interact. energy: 2.170 local terms energy: -294.660334 where: bonds (distance) C4'-P energy: -52.948 bonds (distance) P-C4' energy: -46.968 flat angles C4'-P-C4' energy: -63.245 flat angles P-C4'-P energy: -41.905 tors. eta vs tors. theta energy: -89.594 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -1219.469733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.469733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.069733 (E_RNA) where: Base-Base interactions energy: -694.994 where: short stacking energy: -273.845 Base-Backbone interact. energy: 1.493 local terms energy: -277.568931 where: bonds (distance) C4'-P energy: -54.070 bonds (distance) P-C4' energy: -54.793 flat angles C4'-P-C4' energy: -64.895 flat angles P-C4'-P energy: -35.301 tors. eta vs tors. theta energy: -68.511 Dist. restrs. and SS energy: -248.400 (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: 3 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1522.041583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.041583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.241583 (E_RNA) where: Base-Base interactions energy: -896.276 where: short stacking energy: -360.406 Base-Backbone interact. energy: 0.442 local terms energy: -372.407684 where: bonds (distance) C4'-P energy: -68.521 bonds (distance) P-C4' energy: -65.446 flat angles C4'-P-C4' energy: -80.434 flat angles P-C4'-P energy: -50.616 tors. eta vs tors. theta energy: -107.390 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1495.450266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.450266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.650266 (E_RNA) where: Base-Base interactions energy: -855.918 where: short stacking energy: -357.698 Base-Backbone interact. energy: -0.838 local terms energy: -384.893537 where: bonds (distance) C4'-P energy: -74.013 bonds (distance) P-C4' energy: -74.887 flat angles C4'-P-C4' energy: -76.612 flat angles P-C4'-P energy: -52.607 tors. eta vs tors. theta energy: -106.774 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -1435.961145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.961145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.761145 (E_RNA) where: Base-Base interactions energy: -828.741 where: short stacking energy: -356.079 Base-Backbone interact. energy: -1.736 local terms energy: -355.283430 where: bonds (distance) C4'-P energy: -57.223 bonds (distance) P-C4' energy: -70.881 flat angles C4'-P-C4' energy: -70.551 flat angles P-C4'-P energy: -54.951 tors. eta vs tors. theta energy: -101.678 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -1467.326522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.326522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.726522 (E_RNA) where: Base-Base interactions energy: -850.813 where: short stacking energy: -351.930 Base-Backbone interact. energy: -0.246 local terms energy: -360.667571 where: bonds (distance) C4'-P energy: -63.047 bonds (distance) P-C4' energy: -60.389 flat angles C4'-P-C4' energy: -77.995 flat angles P-C4'-P energy: -43.746 tors. eta vs tors. theta energy: -115.490 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -1391.940841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.940841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.740841 (E_RNA) where: Base-Base interactions energy: -812.280 where: short stacking energy: -341.652 Base-Backbone interact. energy: -0.915 local terms energy: -319.545930 where: bonds (distance) C4'-P energy: -44.791 bonds (distance) P-C4' energy: -59.283 flat angles C4'-P-C4' energy: -70.150 flat angles P-C4'-P energy: -48.131 tors. eta vs tors. theta energy: -97.191 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -1369.568482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.568482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.168482 (E_RNA) where: Base-Base interactions energy: -777.856 where: short stacking energy: -314.521 Base-Backbone interact. energy: -2.272 local terms energy: -332.039862 where: bonds (distance) C4'-P energy: -62.324 bonds (distance) P-C4' energy: -58.035 flat angles C4'-P-C4' energy: -72.916 flat angles P-C4'-P energy: -46.509 tors. eta vs tors. theta energy: -92.256 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -1383.914653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.914653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.714653 (E_RNA) where: Base-Base interactions energy: -807.061 where: short stacking energy: -336.476 Base-Backbone interact. energy: -0.610 local terms energy: -326.043985 where: bonds (distance) C4'-P energy: -48.443 bonds (distance) P-C4' energy: -58.791 flat angles C4'-P-C4' energy: -73.275 flat angles P-C4'-P energy: -42.384 tors. eta vs tors. theta energy: -103.151 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -1321.562771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.562771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.962771 (E_RNA) where: Base-Base interactions energy: -760.075 where: short stacking energy: -302.428 Base-Backbone interact. energy: -1.174 local terms energy: -304.713886 where: bonds (distance) C4'-P energy: -48.672 bonds (distance) P-C4' energy: -58.289 flat angles C4'-P-C4' energy: -64.861 flat angles P-C4'-P energy: -48.664 tors. eta vs tors. theta energy: -84.227 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -1248.530530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.530530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.730530 (E_RNA) where: Base-Base interactions energy: -718.806 where: short stacking energy: -285.771 Base-Backbone interact. energy: -0.588 local terms energy: -284.336690 where: bonds (distance) C4'-P energy: -49.724 bonds (distance) P-C4' energy: -52.129 flat angles C4'-P-C4' energy: -58.133 flat angles P-C4'-P energy: -40.762 tors. eta vs tors. theta energy: -83.589 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -1234.907275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.907275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.907275 (E_RNA) where: Base-Base interactions energy: -704.760 where: short stacking energy: -291.935 Base-Backbone interact. energy: -1.823 local terms energy: -276.323845 where: bonds (distance) C4'-P energy: -50.189 bonds (distance) P-C4' energy: -49.568 flat angles C4'-P-C4' energy: -64.985 flat angles P-C4'-P energy: -32.377 tors. eta vs tors. theta energy: -79.205 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1517.133939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.133939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.133939 (E_RNA) where: Base-Base interactions energy: -883.942 where: short stacking energy: -365.843 Base-Backbone interact. energy: 2.579 local terms energy: -383.771114 where: bonds (distance) C4'-P energy: -71.483 bonds (distance) P-C4' energy: -72.751 flat angles C4'-P-C4' energy: -73.841 flat angles P-C4'-P energy: -48.072 tors. eta vs tors. theta energy: -117.624 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1508.272524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.272524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.072524 (E_RNA) where: Base-Base interactions energy: -887.513 where: short stacking energy: -361.601 Base-Backbone interact. energy: -1.931 local terms energy: -359.628673 where: bonds (distance) C4'-P energy: -66.943 bonds (distance) P-C4' energy: -58.136 flat angles C4'-P-C4' energy: -72.144 flat angles P-C4'-P energy: -51.518 tors. eta vs tors. theta energy: -110.887 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -1436.694711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.694711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.294711 (E_RNA) where: Base-Base interactions energy: -836.366 where: short stacking energy: -347.192 Base-Backbone interact. energy: -0.938 local terms energy: -341.990600 where: bonds (distance) C4'-P energy: -68.674 bonds (distance) P-C4' energy: -54.710 flat angles C4'-P-C4' energy: -66.997 flat angles P-C4'-P energy: -47.331 tors. eta vs tors. theta energy: -104.278 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -1452.761162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.761162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.961162 (E_RNA) where: Base-Base interactions energy: -837.552 where: short stacking energy: -331.698 Base-Backbone interact. energy: -0.956 local terms energy: -360.453871 where: bonds (distance) C4'-P energy: -63.805 bonds (distance) P-C4' energy: -67.023 flat angles C4'-P-C4' energy: -71.908 flat angles P-C4'-P energy: -53.930 tors. eta vs tors. theta energy: -103.787 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -1427.733211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.733211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.333211 (E_RNA) where: Base-Base interactions energy: -805.644 where: short stacking energy: -339.654 Base-Backbone interact. energy: -1.451 local terms energy: -363.238584 where: bonds (distance) C4'-P energy: -63.826 bonds (distance) P-C4' energy: -68.616 flat angles C4'-P-C4' energy: -72.990 flat angles P-C4'-P energy: -53.201 tors. eta vs tors. theta energy: -104.605 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -1391.805353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.805353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.205353 (E_RNA) where: Base-Base interactions energy: -797.861 where: short stacking energy: -334.658 Base-Backbone interact. energy: -1.063 local terms energy: -337.281352 where: bonds (distance) C4'-P energy: -54.590 bonds (distance) P-C4' energy: -55.028 flat angles C4'-P-C4' energy: -75.900 flat angles P-C4'-P energy: -49.412 tors. eta vs tors. theta energy: -102.351 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -1340.530021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.530021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.730021 (E_RNA) where: Base-Base interactions energy: -752.850 where: short stacking energy: -319.587 Base-Backbone interact. energy: -3.004 local terms energy: -330.875844 where: bonds (distance) C4'-P energy: -59.056 bonds (distance) P-C4' energy: -52.259 flat angles C4'-P-C4' energy: -74.101 flat angles P-C4'-P energy: -50.364 tors. eta vs tors. theta energy: -95.095 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -1310.522424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.522424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.922424 (E_RNA) where: Base-Base interactions energy: -747.014 where: short stacking energy: -311.314 Base-Backbone interact. energy: -1.257 local terms energy: -306.651518 where: bonds (distance) C4'-P energy: -51.130 bonds (distance) P-C4' energy: -55.936 flat angles C4'-P-C4' energy: -72.546 flat angles P-C4'-P energy: -41.308 tors. eta vs tors. theta energy: -85.732 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -1259.461965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.461965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.661965 (E_RNA) where: Base-Base interactions energy: -712.681 where: short stacking energy: -280.926 Base-Backbone interact. energy: -0.789 local terms energy: -292.192426 where: bonds (distance) C4'-P energy: -54.728 bonds (distance) P-C4' energy: -39.467 flat angles C4'-P-C4' energy: -71.144 flat angles P-C4'-P energy: -43.991 tors. eta vs tors. theta energy: -82.862 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -1257.144135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.144135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.744135 (E_RNA) where: Base-Base interactions energy: -718.866 where: short stacking energy: -286.852 Base-Backbone interact. energy: -0.812 local terms energy: -280.065583 where: bonds (distance) C4'-P energy: -42.141 bonds (distance) P-C4' energy: -54.108 flat angles C4'-P-C4' energy: -55.240 flat angles P-C4'-P energy: -41.401 tors. eta vs tors. theta energy: -87.176 Dist. restrs. and SS energy: -257.400 (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: 3 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1527.272319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.272319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.072319 (E_RNA) where: Base-Base interactions energy: -903.728 where: short stacking energy: -386.882 Base-Backbone interact. energy: 0.869 local terms energy: -365.213029 where: bonds (distance) C4'-P energy: -62.569 bonds (distance) P-C4' energy: -68.753 flat angles C4'-P-C4' energy: -79.864 flat angles P-C4'-P energy: -46.663 tors. eta vs tors. theta energy: -107.364 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1502.408217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.408217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.808217 (E_RNA) where: Base-Base interactions energy: -866.720 where: short stacking energy: -354.626 Base-Backbone interact. energy: -0.877 local terms energy: -379.211411 where: bonds (distance) C4'-P energy: -63.597 bonds (distance) P-C4' energy: -70.880 flat angles C4'-P-C4' energy: -80.453 flat angles P-C4'-P energy: -61.131 tors. eta vs tors. theta energy: -103.150 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -1459.061072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.061072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.461072 (E_RNA) where: Base-Base interactions energy: -852.200 where: short stacking energy: -346.526 Base-Backbone interact. energy: 1.423 local terms energy: -352.683609 where: bonds (distance) C4'-P energy: -76.563 bonds (distance) P-C4' energy: -55.358 flat angles C4'-P-C4' energy: -66.379 flat angles P-C4'-P energy: -44.515 tors. eta vs tors. theta energy: -109.869 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -1428.065045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.065045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.265045 (E_RNA) where: Base-Base interactions energy: -831.004 where: short stacking energy: -348.328 Base-Backbone interact. energy: -1.365 local terms energy: -341.895932 where: bonds (distance) C4'-P energy: -63.500 bonds (distance) P-C4' energy: -55.363 flat angles C4'-P-C4' energy: -65.819 flat angles P-C4'-P energy: -49.876 tors. eta vs tors. theta energy: -107.337 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -1428.758558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.758558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.958558 (E_RNA) where: Base-Base interactions energy: -827.918 where: short stacking energy: -343.216 Base-Backbone interact. energy: -0.319 local terms energy: -346.721508 where: bonds (distance) C4'-P energy: -52.226 bonds (distance) P-C4' energy: -64.174 flat angles C4'-P-C4' energy: -72.931 flat angles P-C4'-P energy: -46.561 tors. eta vs tors. theta energy: -110.829 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -1387.406154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.406154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.406154 (E_RNA) where: Base-Base interactions energy: -813.749 where: short stacking energy: -335.120 Base-Backbone interact. energy: 0.324 local terms energy: -321.980834 where: bonds (distance) C4'-P energy: -49.840 bonds (distance) P-C4' energy: -62.131 flat angles C4'-P-C4' energy: -72.573 flat angles P-C4'-P energy: -40.562 tors. eta vs tors. theta energy: -96.874 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -1322.070922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.070922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.470922 (E_RNA) where: Base-Base interactions energy: -748.300 where: short stacking energy: -302.109 Base-Backbone interact. energy: -0.977 local terms energy: -317.193181 where: bonds (distance) C4'-P energy: -67.714 bonds (distance) P-C4' energy: -45.620 flat angles C4'-P-C4' energy: -69.339 flat angles P-C4'-P energy: -46.001 tors. eta vs tors. theta energy: -88.518 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -1307.853746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.853746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.253746 (E_RNA) where: Base-Base interactions energy: -759.704 where: short stacking energy: -308.322 Base-Backbone interact. energy: 0.750 local terms energy: -293.300054 where: bonds (distance) C4'-P energy: -51.082 bonds (distance) P-C4' energy: -50.103 flat angles C4'-P-C4' energy: -55.959 flat angles P-C4'-P energy: -44.371 tors. eta vs tors. theta energy: -91.785 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -1281.312952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.312952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.512952 (E_RNA) where: Base-Base interactions energy: -740.078 where: short stacking energy: -280.273 Base-Backbone interact. energy: -0.290 local terms energy: -287.145700 where: bonds (distance) C4'-P energy: -47.464 bonds (distance) P-C4' energy: -47.233 flat angles C4'-P-C4' energy: -69.928 flat angles P-C4'-P energy: -39.067 tors. eta vs tors. theta energy: -83.453 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -1219.228740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.228740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.428740 (E_RNA) where: Base-Base interactions energy: -687.244 where: short stacking energy: -273.976 Base-Backbone interact. energy: -0.171 local terms energy: -287.013630 where: bonds (distance) C4'-P energy: -59.164 bonds (distance) P-C4' energy: -51.494 flat angles C4'-P-C4' energy: -64.634 flat angles P-C4'-P energy: -44.112 tors. eta vs tors. theta energy: -67.609 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1540.735012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.735012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.335012 (E_RNA) where: Base-Base interactions energy: -902.299 where: short stacking energy: -373.155 Base-Backbone interact. energy: 1.253 local terms energy: -382.289210 where: bonds (distance) C4'-P energy: -67.425 bonds (distance) P-C4' energy: -72.593 flat angles C4'-P-C4' energy: -83.079 flat angles P-C4'-P energy: -45.469 tors. eta vs tors. theta energy: -113.723 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1481.886285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.886285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.886285 (E_RNA) where: Base-Base interactions energy: -852.237 where: short stacking energy: -353.845 Base-Backbone interact. energy: -0.023 local terms energy: -377.627205 where: bonds (distance) C4'-P energy: -63.946 bonds (distance) P-C4' energy: -73.731 flat angles C4'-P-C4' energy: -80.857 flat angles P-C4'-P energy: -54.149 tors. eta vs tors. theta energy: -104.945 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -1483.707072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.707072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.107072 (E_RNA) where: Base-Base interactions energy: -863.487 where: short stacking energy: -360.956 Base-Backbone interact. energy: -1.193 local terms energy: -363.427442 where: bonds (distance) C4'-P energy: -62.810 bonds (distance) P-C4' energy: -63.219 flat angles C4'-P-C4' energy: -75.753 flat angles P-C4'-P energy: -53.415 tors. eta vs tors. theta energy: -108.231 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -1433.395961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.395961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.595961 (E_RNA) where: Base-Base interactions energy: -826.132 where: short stacking energy: -346.608 Base-Backbone interact. energy: -0.110 local terms energy: -353.354384 where: bonds (distance) C4'-P energy: -55.718 bonds (distance) P-C4' energy: -61.911 flat angles C4'-P-C4' energy: -79.420 flat angles P-C4'-P energy: -51.812 tors. eta vs tors. theta energy: -104.494 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -1400.279919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.279919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.679919 (E_RNA) where: Base-Base interactions energy: -795.879 where: short stacking energy: -338.579 Base-Backbone interact. energy: -1.707 local terms energy: -347.093760 where: bonds (distance) C4'-P energy: -57.147 bonds (distance) P-C4' energy: -72.316 flat angles C4'-P-C4' energy: -63.258 flat angles P-C4'-P energy: -47.481 tors. eta vs tors. theta energy: -106.892 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -1396.172274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.172274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.572274 (E_RNA) where: Base-Base interactions energy: -808.294 where: short stacking energy: -320.156 Base-Backbone interact. energy: -1.051 local terms energy: -331.228085 where: bonds (distance) C4'-P energy: -57.027 bonds (distance) P-C4' energy: -63.143 flat angles C4'-P-C4' energy: -73.220 flat angles P-C4'-P energy: -42.214 tors. eta vs tors. theta energy: -95.624 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -1330.156314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.156314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.556314 (E_RNA) where: Base-Base interactions energy: -782.176 where: short stacking energy: -331.393 Base-Backbone interact. energy: 0.818 local terms energy: -293.198998 where: bonds (distance) C4'-P energy: -49.678 bonds (distance) P-C4' energy: -49.991 flat angles C4'-P-C4' energy: -67.219 flat angles P-C4'-P energy: -32.609 tors. eta vs tors. theta energy: -93.703 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -1333.047769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.047769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.847769 (E_RNA) where: Base-Base interactions energy: -788.953 where: short stacking energy: -318.192 Base-Backbone interact. energy: -1.211 local terms energy: -292.684029 where: bonds (distance) C4'-P energy: -47.960 bonds (distance) P-C4' energy: -45.320 flat angles C4'-P-C4' energy: -67.778 flat angles P-C4'-P energy: -38.551 tors. eta vs tors. theta energy: -93.076 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -1287.030901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.030901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.230901 (E_RNA) where: Base-Base interactions energy: -740.810 where: short stacking energy: -291.331 Base-Backbone interact. energy: -0.865 local terms energy: -291.556657 where: bonds (distance) C4'-P energy: -60.076 bonds (distance) P-C4' energy: -49.882 flat angles C4'-P-C4' energy: -56.739 flat angles P-C4'-P energy: -41.295 tors. eta vs tors. theta energy: -83.564 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -1214.862401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.862401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.062401 (E_RNA) where: Base-Base interactions energy: -688.711 where: short stacking energy: -272.457 Base-Backbone interact. energy: 0.742 local terms energy: -273.093700 where: bonds (distance) C4'-P energy: -38.528 bonds (distance) P-C4' energy: -41.801 flat angles C4'-P-C4' energy: -64.309 flat angles P-C4'-P energy: -49.219 tors. eta vs tors. theta energy: -79.237 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1526.901033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.901033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.301033 (E_RNA) where: Base-Base interactions energy: -887.617 where: short stacking energy: -364.936 Base-Backbone interact. energy: -1.926 local terms energy: -381.757728 where: bonds (distance) C4'-P energy: -61.991 bonds (distance) P-C4' energy: -75.849 flat angles C4'-P-C4' energy: -77.819 flat angles P-C4'-P energy: -54.381 tors. eta vs tors. theta energy: -111.717 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1490.033730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.033730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.833730 (E_RNA) where: Base-Base interactions energy: -863.544 where: short stacking energy: -350.385 Base-Backbone interact. energy: -0.336 local terms energy: -366.953334 where: bonds (distance) C4'-P energy: -62.788 bonds (distance) P-C4' energy: -66.587 flat angles C4'-P-C4' energy: -79.371 flat angles P-C4'-P energy: -57.682 tors. eta vs tors. theta energy: -100.525 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -1433.879421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.879421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.279421 (E_RNA) where: Base-Base interactions energy: -821.205 where: short stacking energy: -327.010 Base-Backbone interact. energy: -3.303 local terms energy: -353.771957 where: bonds (distance) C4'-P energy: -63.306 bonds (distance) P-C4' energy: -61.310 flat angles C4'-P-C4' energy: -72.475 flat angles P-C4'-P energy: -55.536 tors. eta vs tors. theta energy: -101.144 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -1419.889465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.889465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.289465 (E_RNA) where: Base-Base interactions energy: -810.841 where: short stacking energy: -327.831 Base-Backbone interact. energy: -0.587 local terms energy: -352.861042 where: bonds (distance) C4'-P energy: -66.748 bonds (distance) P-C4' energy: -59.134 flat angles C4'-P-C4' energy: -74.800 flat angles P-C4'-P energy: -50.585 tors. eta vs tors. theta energy: -101.594 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -1410.014778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.014778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.614778 (E_RNA) where: Base-Base interactions energy: -826.393 where: short stacking energy: -329.546 Base-Backbone interact. energy: 1.644 local terms energy: -327.865227 where: bonds (distance) C4'-P energy: -54.327 bonds (distance) P-C4' energy: -56.963 flat angles C4'-P-C4' energy: -63.788 flat angles P-C4'-P energy: -41.385 tors. eta vs tors. theta energy: -111.403 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -1359.436819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.436819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.436819 (E_RNA) where: Base-Base interactions energy: -783.899 where: short stacking energy: -329.884 Base-Backbone interact. energy: -1.684 local terms energy: -321.853961 where: bonds (distance) C4'-P energy: -64.598 bonds (distance) P-C4' energy: -54.517 flat angles C4'-P-C4' energy: -65.353 flat angles P-C4'-P energy: -42.210 tors. eta vs tors. theta energy: -95.176 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -1358.813686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.813686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.813686 (E_RNA) where: Base-Base interactions energy: -789.863 where: short stacking energy: -320.096 Base-Backbone interact. energy: 1.129 local terms energy: -318.079336 where: bonds (distance) C4'-P energy: -49.124 bonds (distance) P-C4' energy: -57.664 flat angles C4'-P-C4' energy: -63.648 flat angles P-C4'-P energy: -42.394 tors. eta vs tors. theta energy: -105.249 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -1306.837381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.837381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.837381 (E_RNA) where: Base-Base interactions energy: -755.489 where: short stacking energy: -305.749 Base-Backbone interact. energy: -1.615 local terms energy: -297.733640 where: bonds (distance) C4'-P energy: -48.425 bonds (distance) P-C4' energy: -60.528 flat angles C4'-P-C4' energy: -70.934 flat angles P-C4'-P energy: -36.577 tors. eta vs tors. theta energy: -81.269 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -1244.782142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.782142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.182142 (E_RNA) where: Base-Base interactions energy: -709.900 where: short stacking energy: -279.456 Base-Backbone interact. energy: 6.329 local terms energy: -294.611780 where: bonds (distance) C4'-P energy: -50.589 bonds (distance) P-C4' energy: -61.359 flat angles C4'-P-C4' energy: -62.919 flat angles P-C4'-P energy: -41.382 tors. eta vs tors. theta energy: -78.363 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -1286.778626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.778626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.978626 (E_RNA) where: Base-Base interactions energy: -719.855 where: short stacking energy: -284.319 Base-Backbone interact. energy: -0.980 local terms energy: -312.144082 where: bonds (distance) C4'-P energy: -50.639 bonds (distance) P-C4' energy: -62.984 flat angles C4'-P-C4' energy: -65.439 flat angles P-C4'-P energy: -40.124 tors. eta vs tors. theta energy: -92.958 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1519.586979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.586979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.786979 (E_RNA) where: Base-Base interactions energy: -883.837 where: short stacking energy: -371.864 Base-Backbone interact. energy: -0.479 local terms energy: -381.471307 where: bonds (distance) C4'-P energy: -73.068 bonds (distance) P-C4' energy: -66.797 flat angles C4'-P-C4' energy: -74.428 flat angles P-C4'-P energy: -55.621 tors. eta vs tors. theta energy: -111.558 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1492.624902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.624902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.824902 (E_RNA) where: Base-Base interactions energy: -866.289 where: short stacking energy: -357.429 Base-Backbone interact. energy: -0.710 local terms energy: -371.825844 where: bonds (distance) C4'-P energy: -69.957 bonds (distance) P-C4' energy: -58.375 flat angles C4'-P-C4' energy: -80.172 flat angles P-C4'-P energy: -53.192 tors. eta vs tors. theta energy: -110.130 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -1438.915998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.915998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.115998 (E_RNA) where: Base-Base interactions energy: -827.602 where: short stacking energy: -334.596 Base-Backbone interact. energy: 0.228 local terms energy: -357.741852 where: bonds (distance) C4'-P energy: -74.406 bonds (distance) P-C4' energy: -63.494 flat angles C4'-P-C4' energy: -71.175 flat angles P-C4'-P energy: -43.412 tors. eta vs tors. theta energy: -105.255 Dist. restrs. and SS energy: -253.800 (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: 217 Temperature: 1.050000 Total energy: -1428.590514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.590514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.790514 (E_RNA) where: Base-Base interactions energy: -826.444 where: short stacking energy: -349.193 Base-Backbone interact. energy: -0.489 local terms energy: -347.857928 where: bonds (distance) C4'-P energy: -67.251 bonds (distance) P-C4' energy: -51.563 flat angles C4'-P-C4' energy: -76.738 flat angles P-C4'-P energy: -48.875 tors. eta vs tors. theta energy: -103.431 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -1441.743861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.743861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.143861 (E_RNA) where: Base-Base interactions energy: -826.774 where: short stacking energy: -334.388 Base-Backbone interact. energy: 0.448 local terms energy: -359.818016 where: bonds (distance) C4'-P energy: -58.548 bonds (distance) P-C4' energy: -69.628 flat angles C4'-P-C4' energy: -74.853 flat angles P-C4'-P energy: -49.216 tors. eta vs tors. theta energy: -107.573 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -1370.493695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.493695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.693695 (E_RNA) where: Base-Base interactions energy: -788.020 where: short stacking energy: -328.547 Base-Backbone interact. energy: 1.575 local terms energy: -330.248716 where: bonds (distance) C4'-P energy: -61.840 bonds (distance) P-C4' energy: -52.103 flat angles C4'-P-C4' energy: -77.814 flat angles P-C4'-P energy: -44.943 tors. eta vs tors. theta energy: -93.550 Dist. restrs. and SS energy: -253.800 (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: 217 Temperature: 1.200000 Total energy: -1334.737111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.737111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.337111 (E_RNA) where: Base-Base interactions energy: -768.535 where: short stacking energy: -314.892 Base-Backbone interact. energy: -0.472 local terms energy: -308.330213 where: bonds (distance) C4'-P energy: -53.837 bonds (distance) P-C4' energy: -56.265 flat angles C4'-P-C4' energy: -66.020 flat angles P-C4'-P energy: -41.660 tors. eta vs tors. theta energy: -90.548 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -1288.964091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.964091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.964091 (E_RNA) where: Base-Base interactions energy: -746.472 where: short stacking energy: -305.010 Base-Backbone interact. energy: 0.091 local terms energy: -290.582860 where: bonds (distance) C4'-P energy: -46.589 bonds (distance) P-C4' energy: -65.912 flat angles C4'-P-C4' energy: -56.328 flat angles P-C4'-P energy: -40.054 tors. eta vs tors. theta energy: -81.701 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -1264.091781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.091781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.891781 (E_RNA) where: Base-Base interactions energy: -734.078 where: short stacking energy: -289.384 Base-Backbone interact. energy: 0.025 local terms energy: -270.838520 where: bonds (distance) C4'-P energy: -39.790 bonds (distance) P-C4' energy: -47.271 flat angles C4'-P-C4' energy: -72.657 flat angles P-C4'-P energy: -37.327 tors. eta vs tors. theta energy: -73.794 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -1244.474806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.474806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.074806 (E_RNA) where: Base-Base interactions energy: -710.611 where: short stacking energy: -279.813 Base-Backbone interact. energy: 0.512 local terms energy: -276.976132 where: bonds (distance) C4'-P energy: -53.917 bonds (distance) P-C4' energy: -52.410 flat angles C4'-P-C4' energy: -56.172 flat angles P-C4'-P energy: -41.682 tors. eta vs tors. theta energy: -72.795 Dist. restrs. and SS energy: -257.400 (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: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1524.444687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.444687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.044687 (E_RNA) where: Base-Base interactions energy: -877.451 where: short stacking energy: -345.582 Base-Backbone interact. energy: -3.331 local terms energy: -386.263377 where: bonds (distance) C4'-P energy: -75.236 bonds (distance) P-C4' energy: -63.750 flat angles C4'-P-C4' energy: -79.618 flat angles P-C4'-P energy: -51.741 tors. eta vs tors. theta energy: -115.918 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1500.461022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.461022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.061022 (E_RNA) where: Base-Base interactions energy: -872.364 where: short stacking energy: -347.915 Base-Backbone interact. energy: -0.445 local terms energy: -370.251612 where: bonds (distance) C4'-P energy: -68.087 bonds (distance) P-C4' energy: -63.842 flat angles C4'-P-C4' energy: -77.714 flat angles P-C4'-P energy: -52.952 tors. eta vs tors. theta energy: -107.656 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -1471.338153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.338153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.738153 (E_RNA) where: Base-Base interactions energy: -851.473 where: short stacking energy: -357.153 Base-Backbone interact. energy: -0.582 local terms energy: -363.682767 where: bonds (distance) C4'-P energy: -61.429 bonds (distance) P-C4' energy: -64.391 flat angles C4'-P-C4' energy: -79.126 flat angles P-C4'-P energy: -49.075 tors. eta vs tors. theta energy: -109.661 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -1426.945587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.945587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.145587 (E_RNA) where: Base-Base interactions energy: -823.790 where: short stacking energy: -351.002 Base-Backbone interact. energy: -0.056 local terms energy: -349.299009 where: bonds (distance) C4'-P energy: -70.050 bonds (distance) P-C4' energy: -57.165 flat angles C4'-P-C4' energy: -71.595 flat angles P-C4'-P energy: -40.291 tors. eta vs tors. theta energy: -110.197 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -1416.747739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.747739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.147739 (E_RNA) where: Base-Base interactions energy: -817.163 where: short stacking energy: -327.988 Base-Backbone interact. energy: -2.804 local terms energy: -341.180906 where: bonds (distance) C4'-P energy: -55.725 bonds (distance) P-C4' energy: -63.455 flat angles C4'-P-C4' energy: -69.204 flat angles P-C4'-P energy: -55.273 tors. eta vs tors. theta energy: -97.524 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -1376.559142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.559142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.559142 (E_RNA) where: Base-Base interactions energy: -803.037 where: short stacking energy: -319.925 Base-Backbone interact. energy: 0.689 local terms energy: -322.210724 where: bonds (distance) C4'-P energy: -61.158 bonds (distance) P-C4' energy: -66.133 flat angles C4'-P-C4' energy: -63.629 flat angles P-C4'-P energy: -43.106 tors. eta vs tors. theta energy: -88.184 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -1331.574591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.574591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.574591 (E_RNA) where: Base-Base interactions energy: -759.925 where: short stacking energy: -316.771 Base-Backbone interact. energy: -1.077 local terms energy: -318.572627 where: bonds (distance) C4'-P energy: -53.764 bonds (distance) P-C4' energy: -57.721 flat angles C4'-P-C4' energy: -71.858 flat angles P-C4'-P energy: -46.239 tors. eta vs tors. theta energy: -88.991 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -1315.423127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.423127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.823127 (E_RNA) where: Base-Base interactions energy: -757.161 where: short stacking energy: -310.737 Base-Backbone interact. energy: -1.568 local terms energy: -310.094414 where: bonds (distance) C4'-P energy: -58.122 bonds (distance) P-C4' energy: -46.652 flat angles C4'-P-C4' energy: -68.889 flat angles P-C4'-P energy: -45.033 tors. eta vs tors. theta energy: -91.398 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -1264.557892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.557892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.357892 (E_RNA) where: Base-Base interactions energy: -722.952 where: short stacking energy: -281.366 Base-Backbone interact. energy: -1.412 local terms energy: -289.994256 where: bonds (distance) C4'-P energy: -41.955 bonds (distance) P-C4' energy: -54.870 flat angles C4'-P-C4' energy: -68.580 flat angles P-C4'-P energy: -51.544 tors. eta vs tors. theta energy: -73.045 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -1242.120037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.120037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.920037 (E_RNA) where: Base-Base interactions energy: -696.303 where: short stacking energy: -270.656 Base-Backbone interact. energy: 1.317 local terms energy: -296.934123 where: bonds (distance) C4'-P energy: -61.310 bonds (distance) P-C4' energy: -61.101 flat angles C4'-P-C4' energy: -61.831 flat angles P-C4'-P energy: -39.145 tors. eta vs tors. theta energy: -73.548 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1507.655279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.655279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.055279 (E_RNA) where: Base-Base interactions energy: -879.984 where: short stacking energy: -363.590 Base-Backbone interact. energy: 2.348 local terms energy: -374.418927 where: bonds (distance) C4'-P energy: -62.891 bonds (distance) P-C4' energy: -76.860 flat angles C4'-P-C4' energy: -72.681 flat angles P-C4'-P energy: -55.052 tors. eta vs tors. theta energy: -106.935 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1500.856536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.856536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.856536 (E_RNA) where: Base-Base interactions energy: -866.963 where: short stacking energy: -371.459 Base-Backbone interact. energy: -1.625 local terms energy: -380.269204 where: bonds (distance) C4'-P energy: -75.162 bonds (distance) P-C4' energy: -60.334 flat angles C4'-P-C4' energy: -82.526 flat angles P-C4'-P energy: -50.045 tors. eta vs tors. theta energy: -112.202 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -1483.489737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.489737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.289737 (E_RNA) where: Base-Base interactions energy: -860.798 where: short stacking energy: -329.842 Base-Backbone interact. energy: -1.174 local terms energy: -362.318431 where: bonds (distance) C4'-P energy: -50.823 bonds (distance) P-C4' energy: -69.715 flat angles C4'-P-C4' energy: -72.280 flat angles P-C4'-P energy: -58.416 tors. eta vs tors. theta energy: -111.084 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -1444.618699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.618699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.418699 (E_RNA) where: Base-Base interactions energy: -831.749 where: short stacking energy: -328.092 Base-Backbone interact. energy: -0.358 local terms energy: -353.311311 where: bonds (distance) C4'-P energy: -56.732 bonds (distance) P-C4' energy: -66.252 flat angles C4'-P-C4' energy: -73.384 flat angles P-C4'-P energy: -54.452 tors. eta vs tors. theta energy: -102.491 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -1382.265326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.265326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.065326 (E_RNA) where: Base-Base interactions energy: -787.779 where: short stacking energy: -324.243 Base-Backbone interact. energy: -1.889 local terms energy: -342.397551 where: bonds (distance) C4'-P energy: -64.621 bonds (distance) P-C4' energy: -56.390 flat angles C4'-P-C4' energy: -69.630 flat angles P-C4'-P energy: -51.443 tors. eta vs tors. theta energy: -100.315 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -1357.972820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.972820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.972820 (E_RNA) where: Base-Base interactions energy: -768.443 where: short stacking energy: -320.542 Base-Backbone interact. energy: -1.338 local terms energy: -336.191181 where: bonds (distance) C4'-P energy: -67.302 bonds (distance) P-C4' energy: -60.957 flat angles C4'-P-C4' energy: -67.239 flat angles P-C4'-P energy: -50.757 tors. eta vs tors. theta energy: -89.936 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -1348.736833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.736833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.136833 (E_RNA) where: Base-Base interactions energy: -773.330 where: short stacking energy: -320.310 Base-Backbone interact. energy: -1.758 local terms energy: -318.049740 where: bonds (distance) C4'-P energy: -63.538 bonds (distance) P-C4' energy: -67.013 flat angles C4'-P-C4' energy: -58.272 flat angles P-C4'-P energy: -30.793 tors. eta vs tors. theta energy: -98.435 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -1315.315363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.315363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.515363 (E_RNA) where: Base-Base interactions energy: -751.989 where: short stacking energy: -309.271 Base-Backbone interact. energy: -0.520 local terms energy: -309.006517 where: bonds (distance) C4'-P energy: -55.622 bonds (distance) P-C4' energy: -56.769 flat angles C4'-P-C4' energy: -70.050 flat angles P-C4'-P energy: -37.611 tors. eta vs tors. theta energy: -88.954 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -1260.405663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.405663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.605663 (E_RNA) where: Base-Base interactions energy: -732.163 where: short stacking energy: -275.845 Base-Backbone interact. energy: -1.154 local terms energy: -273.288576 where: bonds (distance) C4'-P energy: -49.889 bonds (distance) P-C4' energy: -54.225 flat angles C4'-P-C4' energy: -61.656 flat angles P-C4'-P energy: -32.867 tors. eta vs tors. theta energy: -74.652 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -1270.211405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.211405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.611405 (E_RNA) where: Base-Base interactions energy: -741.402 where: short stacking energy: -292.581 Base-Backbone interact. energy: 0.149 local terms energy: -273.358682 where: bonds (distance) C4'-P energy: -44.870 bonds (distance) P-C4' energy: -62.416 flat angles C4'-P-C4' energy: -49.232 flat angles P-C4'-P energy: -38.943 tors. eta vs tors. theta energy: -77.897 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1511.548709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.548709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.948709 (E_RNA) where: Base-Base interactions energy: -868.688 where: short stacking energy: -367.859 Base-Backbone interact. energy: -2.153 local terms energy: -385.107688 where: bonds (distance) C4'-P energy: -62.984 bonds (distance) P-C4' energy: -77.734 flat angles C4'-P-C4' energy: -73.201 flat angles P-C4'-P energy: -60.719 tors. eta vs tors. theta energy: -110.469 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1488.944896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.944896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.544896 (E_RNA) where: Base-Base interactions energy: -870.917 where: short stacking energy: -358.057 Base-Backbone interact. energy: -0.644 local terms energy: -359.983409 where: bonds (distance) C4'-P energy: -59.374 bonds (distance) P-C4' energy: -71.006 flat angles C4'-P-C4' energy: -73.734 flat angles P-C4'-P energy: -49.842 tors. eta vs tors. theta energy: -106.028 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -1469.385000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.385000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.985000 (E_RNA) where: Base-Base interactions energy: -853.840 where: short stacking energy: -368.471 Base-Backbone interact. energy: 0.989 local terms energy: -359.134438 where: bonds (distance) C4'-P energy: -59.385 bonds (distance) P-C4' energy: -61.957 flat angles C4'-P-C4' energy: -79.629 flat angles P-C4'-P energy: -49.041 tors. eta vs tors. theta energy: -109.122 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -1439.346860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.346860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.346860 (E_RNA) where: Base-Base interactions energy: -835.486 where: short stacking energy: -333.149 Base-Backbone interact. energy: -1.577 local terms energy: -350.283894 where: bonds (distance) C4'-P energy: -64.827 bonds (distance) P-C4' energy: -55.402 flat angles C4'-P-C4' energy: -77.316 flat angles P-C4'-P energy: -48.031 tors. eta vs tors. theta energy: -104.708 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -1416.086636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.086636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.686636 (E_RNA) where: Base-Base interactions energy: -822.202 where: short stacking energy: -337.584 Base-Backbone interact. energy: -0.094 local terms energy: -345.390260 where: bonds (distance) C4'-P energy: -62.529 bonds (distance) P-C4' energy: -62.396 flat angles C4'-P-C4' energy: -74.558 flat angles P-C4'-P energy: -51.407 tors. eta vs tors. theta energy: -94.501 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -1372.985662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.985662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.385662 (E_RNA) where: Base-Base interactions energy: -780.470 where: short stacking energy: -325.369 Base-Backbone interact. energy: -0.654 local terms energy: -336.262027 where: bonds (distance) C4'-P energy: -59.561 bonds (distance) P-C4' energy: -59.021 flat angles C4'-P-C4' energy: -77.614 flat angles P-C4'-P energy: -48.878 tors. eta vs tors. theta energy: -91.188 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -1376.950089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.950089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.150089 (E_RNA) where: Base-Base interactions energy: -791.135 where: short stacking energy: -316.662 Base-Backbone interact. energy: -0.656 local terms energy: -331.359425 where: bonds (distance) C4'-P energy: -60.493 bonds (distance) P-C4' energy: -56.439 flat angles C4'-P-C4' energy: -65.918 flat angles P-C4'-P energy: -55.847 tors. eta vs tors. theta energy: -92.662 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -1316.804532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.804532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.404532 (E_RNA) where: Base-Base interactions energy: -750.876 where: short stacking energy: -310.438 Base-Backbone interact. energy: 0.028 local terms energy: -308.556016 where: bonds (distance) C4'-P energy: -46.829 bonds (distance) P-C4' energy: -59.520 flat angles C4'-P-C4' energy: -64.870 flat angles P-C4'-P energy: -47.308 tors. eta vs tors. theta energy: -90.029 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -1258.629040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.629040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.829040 (E_RNA) where: Base-Base interactions energy: -697.409 where: short stacking energy: -284.419 Base-Backbone interact. energy: 3.029 local terms energy: -310.449727 where: bonds (distance) C4'-P energy: -59.785 bonds (distance) P-C4' energy: -58.733 flat angles C4'-P-C4' energy: -67.722 flat angles P-C4'-P energy: -42.360 tors. eta vs tors. theta energy: -81.851 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -1241.627872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.627872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.227872 (E_RNA) where: Base-Base interactions energy: -709.060 where: short stacking energy: -276.893 Base-Backbone interact. energy: -2.140 local terms energy: -282.027376 where: bonds (distance) C4'-P energy: -50.851 bonds (distance) P-C4' energy: -47.016 flat angles C4'-P-C4' energy: -59.898 flat angles P-C4'-P energy: -45.054 tors. eta vs tors. theta energy: -79.208 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1505.647146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.647146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.447146 (E_RNA) where: Base-Base interactions energy: -879.053 where: short stacking energy: -370.833 Base-Backbone interact. energy: -0.662 local terms energy: -366.731340 where: bonds (distance) C4'-P energy: -62.337 bonds (distance) P-C4' energy: -70.555 flat angles C4'-P-C4' energy: -76.737 flat angles P-C4'-P energy: -47.063 tors. eta vs tors. theta energy: -110.039 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1493.175752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.175752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.775752 (E_RNA) where: Base-Base interactions energy: -868.660 where: short stacking energy: -366.221 Base-Backbone interact. energy: 3.523 local terms energy: -370.639460 where: bonds (distance) C4'-P energy: -71.836 bonds (distance) P-C4' energy: -67.654 flat angles C4'-P-C4' energy: -79.180 flat angles P-C4'-P energy: -41.394 tors. eta vs tors. theta energy: -110.575 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -1473.810793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.810793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.410793 (E_RNA) where: Base-Base interactions energy: -846.270 where: short stacking energy: -347.303 Base-Backbone interact. energy: -1.406 local terms energy: -368.735177 where: bonds (distance) C4'-P energy: -69.956 bonds (distance) P-C4' energy: -61.120 flat angles C4'-P-C4' energy: -77.322 flat angles P-C4'-P energy: -53.008 tors. eta vs tors. theta energy: -107.329 Dist. restrs. and SS energy: -257.400 (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: 5 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -1424.372562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.372562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.772562 (E_RNA) where: Base-Base interactions energy: -831.737 where: short stacking energy: -342.057 Base-Backbone interact. energy: -0.772 local terms energy: -336.263310 where: bonds (distance) C4'-P energy: -68.039 bonds (distance) P-C4' energy: -55.016 flat angles C4'-P-C4' energy: -62.428 flat angles P-C4'-P energy: -45.674 tors. eta vs tors. theta energy: -105.107 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -1406.118862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.118862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.518862 (E_RNA) where: Base-Base interactions energy: -805.348 where: short stacking energy: -324.519 Base-Backbone interact. energy: 0.931 local terms energy: -346.101881 where: bonds (distance) C4'-P energy: -56.174 bonds (distance) P-C4' energy: -65.836 flat angles C4'-P-C4' energy: -75.807 flat angles P-C4'-P energy: -48.986 tors. eta vs tors. theta energy: -99.299 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -1371.224170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.224170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.024170 (E_RNA) where: Base-Base interactions energy: -772.288 where: short stacking energy: -309.803 Base-Backbone interact. energy: -2.435 local terms energy: -346.300731 where: bonds (distance) C4'-P energy: -75.453 bonds (distance) P-C4' energy: -62.735 flat angles C4'-P-C4' energy: -67.579 flat angles P-C4'-P energy: -46.344 tors. eta vs tors. theta energy: -94.189 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -1347.823277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.823277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.423277 (E_RNA) where: Base-Base interactions energy: -766.488 where: short stacking energy: -307.886 Base-Backbone interact. energy: -1.364 local terms energy: -322.571129 where: bonds (distance) C4'-P energy: -57.163 bonds (distance) P-C4' energy: -61.760 flat angles C4'-P-C4' energy: -65.212 flat angles P-C4'-P energy: -46.714 tors. eta vs tors. theta energy: -91.723 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -1306.906848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.906848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.306848 (E_RNA) where: Base-Base interactions energy: -752.560 where: short stacking energy: -304.627 Base-Backbone interact. energy: -0.085 local terms energy: -298.661833 where: bonds (distance) C4'-P energy: -47.618 bonds (distance) P-C4' energy: -66.202 flat angles C4'-P-C4' energy: -67.170 flat angles P-C4'-P energy: -33.158 tors. eta vs tors. theta energy: -84.514 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -1294.092088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.092088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.292088 (E_RNA) where: Base-Base interactions energy: -731.804 where: short stacking energy: -285.218 Base-Backbone interact. energy: -1.559 local terms energy: -306.928640 where: bonds (distance) C4'-P energy: -63.356 bonds (distance) P-C4' energy: -53.150 flat angles C4'-P-C4' energy: -68.231 flat angles P-C4'-P energy: -36.664 tors. eta vs tors. theta energy: -85.527 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -1220.327293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.327293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.327293 (E_RNA) where: Base-Base interactions energy: -692.258 where: short stacking energy: -261.320 Base-Backbone interact. energy: -3.058 local terms energy: -273.011049 where: bonds (distance) C4'-P energy: -44.888 bonds (distance) P-C4' energy: -52.179 flat angles C4'-P-C4' energy: -59.616 flat angles P-C4'-P energy: -38.065 tors. eta vs tors. theta energy: -78.263 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1504.897503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.897503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.297503 (E_RNA) where: Base-Base interactions energy: -866.314 where: short stacking energy: -354.385 Base-Backbone interact. energy: -0.788 local terms energy: -382.195499 where: bonds (distance) C4'-P energy: -72.052 bonds (distance) P-C4' energy: -68.208 flat angles C4'-P-C4' energy: -76.317 flat angles P-C4'-P energy: -53.875 tors. eta vs tors. theta energy: -111.743 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1501.557493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.557493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.157493 (E_RNA) where: Base-Base interactions energy: -888.150 where: short stacking energy: -356.672 Base-Backbone interact. energy: 1.958 local terms energy: -357.965911 where: bonds (distance) C4'-P energy: -61.032 bonds (distance) P-C4' energy: -66.422 flat angles C4'-P-C4' energy: -78.583 flat angles P-C4'-P energy: -47.176 tors. eta vs tors. theta energy: -104.754 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -1474.970124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.970124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.770124 (E_RNA) where: Base-Base interactions energy: -865.638 where: short stacking energy: -349.225 Base-Backbone interact. energy: -0.906 local terms energy: -358.226216 where: bonds (distance) C4'-P energy: -63.841 bonds (distance) P-C4' energy: -60.336 flat angles C4'-P-C4' energy: -71.866 flat angles P-C4'-P energy: -52.080 tors. eta vs tors. theta energy: -110.103 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -1418.086930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.086930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.486930 (E_RNA) where: Base-Base interactions energy: -823.290 where: short stacking energy: -336.232 Base-Backbone interact. energy: -1.117 local terms energy: -338.079589 where: bonds (distance) C4'-P energy: -60.484 bonds (distance) P-C4' energy: -52.320 flat angles C4'-P-C4' energy: -70.566 flat angles P-C4'-P energy: -49.986 tors. eta vs tors. theta energy: -104.723 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -1415.422578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.422578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.822578 (E_RNA) where: Base-Base interactions energy: -814.787 where: short stacking energy: -340.362 Base-Backbone interact. energy: 0.883 local terms energy: -345.919185 where: bonds (distance) C4'-P energy: -69.348 bonds (distance) P-C4' energy: -60.785 flat angles C4'-P-C4' energy: -66.308 flat angles P-C4'-P energy: -46.631 tors. eta vs tors. theta energy: -102.847 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -1358.583009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.583009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.583009 (E_RNA) where: Base-Base interactions energy: -781.420 where: short stacking energy: -306.030 Base-Backbone interact. energy: -0.870 local terms energy: -324.293387 where: bonds (distance) C4'-P energy: -47.914 bonds (distance) P-C4' energy: -53.843 flat angles C4'-P-C4' energy: -70.074 flat angles P-C4'-P energy: -56.511 tors. eta vs tors. theta energy: -95.951 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -1357.348749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.348749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.348749 (E_RNA) where: Base-Base interactions energy: -772.652 where: short stacking energy: -312.246 Base-Backbone interact. energy: 1.982 local terms energy: -334.678529 where: bonds (distance) C4'-P energy: -58.905 bonds (distance) P-C4' energy: -58.674 flat angles C4'-P-C4' energy: -75.680 flat angles P-C4'-P energy: -50.313 tors. eta vs tors. theta energy: -91.106 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -1309.847522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.847522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.447522 (E_RNA) where: Base-Base interactions energy: -750.024 where: short stacking energy: -295.051 Base-Backbone interact. energy: -1.046 local terms energy: -310.377583 where: bonds (distance) C4'-P energy: -59.447 bonds (distance) P-C4' energy: -50.066 flat angles C4'-P-C4' energy: -69.765 flat angles P-C4'-P energy: -44.924 tors. eta vs tors. theta energy: -86.175 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -1305.633945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.633945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.033945 (E_RNA) where: Base-Base interactions energy: -744.968 where: short stacking energy: -310.197 Base-Backbone interact. energy: -1.138 local terms energy: -303.927552 where: bonds (distance) C4'-P energy: -41.504 bonds (distance) P-C4' energy: -45.235 flat angles C4'-P-C4' energy: -71.968 flat angles P-C4'-P energy: -55.083 tors. eta vs tors. theta energy: -90.138 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -1217.759502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.759502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.959502 (E_RNA) where: Base-Base interactions energy: -673.120 where: short stacking energy: -263.782 Base-Backbone interact. energy: -1.120 local terms energy: -298.719469 where: bonds (distance) C4'-P energy: -59.087 bonds (distance) P-C4' energy: -66.468 flat angles C4'-P-C4' energy: -68.436 flat angles P-C4'-P energy: -35.684 tors. eta vs tors. theta energy: -69.044 Dist. restrs. and SS energy: -244.800 (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: 223 Temperature: 0.900000 Total energy: -1516.980722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.980722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.780722 (E_RNA) where: Base-Base interactions energy: -875.161 where: short stacking energy: -360.431 Base-Backbone interact. energy: -2.016 local terms energy: -380.603893 where: bonds (distance) C4'-P energy: -68.327 bonds (distance) P-C4' energy: -69.813 flat angles C4'-P-C4' energy: -81.661 flat angles P-C4'-P energy: -52.480 tors. eta vs tors. theta energy: -108.323 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1491.157121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.157121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.957121 (E_RNA) where: Base-Base interactions energy: -874.233 where: short stacking energy: -357.117 Base-Backbone interact. energy: -1.645 local terms energy: -356.079391 where: bonds (distance) C4'-P energy: -66.023 bonds (distance) P-C4' energy: -55.416 flat angles C4'-P-C4' energy: -74.454 flat angles P-C4'-P energy: -52.719 tors. eta vs tors. theta energy: -107.467 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -1479.624097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.624097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.824097 (E_RNA) where: Base-Base interactions energy: -869.423 where: short stacking energy: -351.562 Base-Backbone interact. energy: -0.455 local terms energy: -355.946919 where: bonds (distance) C4'-P energy: -70.125 bonds (distance) P-C4' energy: -66.057 flat angles C4'-P-C4' energy: -71.633 flat angles P-C4'-P energy: -45.732 tors. eta vs tors. theta energy: -102.401 Dist. restrs. and SS energy: -253.800 (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: 5 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -1426.705252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.705252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.705252 (E_RNA) where: Base-Base interactions energy: -818.441 where: short stacking energy: -330.324 Base-Backbone interact. energy: -1.503 local terms energy: -354.760643 where: bonds (distance) C4'-P energy: -63.781 bonds (distance) P-C4' energy: -73.868 flat angles C4'-P-C4' energy: -75.529 flat angles P-C4'-P energy: -45.876 tors. eta vs tors. theta energy: -95.707 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -1410.509651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.509651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.109651 (E_RNA) where: Base-Base interactions energy: -815.708 where: short stacking energy: -337.892 Base-Backbone interact. energy: -1.756 local terms energy: -344.645723 where: bonds (distance) C4'-P energy: -70.735 bonds (distance) P-C4' energy: -53.386 flat angles C4'-P-C4' energy: -72.399 flat angles P-C4'-P energy: -46.291 tors. eta vs tors. theta energy: -101.835 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -1381.098138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.098138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.498138 (E_RNA) where: Base-Base interactions energy: -796.638 where: short stacking energy: -331.298 Base-Backbone interact. energy: -1.467 local terms energy: -327.392453 where: bonds (distance) C4'-P energy: -45.577 bonds (distance) P-C4' energy: -56.006 flat angles C4'-P-C4' energy: -78.201 flat angles P-C4'-P energy: -48.417 tors. eta vs tors. theta energy: -99.191 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -1365.048289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.048289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.448289 (E_RNA) where: Base-Base interactions energy: -765.640 where: short stacking energy: -327.282 Base-Backbone interact. energy: 0.212 local terms energy: -344.019992 where: bonds (distance) C4'-P energy: -61.740 bonds (distance) P-C4' energy: -60.320 flat angles C4'-P-C4' energy: -69.829 flat angles P-C4'-P energy: -49.910 tors. eta vs tors. theta energy: -102.221 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -1299.573592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.573592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.773592 (E_RNA) where: Base-Base interactions energy: -729.181 where: short stacking energy: -285.907 Base-Backbone interact. energy: 3.617 local terms energy: -320.209547 where: bonds (distance) C4'-P energy: -56.959 bonds (distance) P-C4' energy: -54.078 flat angles C4'-P-C4' energy: -70.286 flat angles P-C4'-P energy: -49.325 tors. eta vs tors. theta energy: -89.562 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -1281.409885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.409885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.809885 (E_RNA) where: Base-Base interactions energy: -719.673 where: short stacking energy: -281.913 Base-Backbone interact. energy: 1.202 local terms energy: -316.339330 where: bonds (distance) C4'-P energy: -60.459 bonds (distance) P-C4' energy: -63.690 flat angles C4'-P-C4' energy: -69.072 flat angles P-C4'-P energy: -39.232 tors. eta vs tors. theta energy: -83.886 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -1226.293796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.293796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.893796 (E_RNA) where: Base-Base interactions energy: -692.370 where: short stacking energy: -274.610 Base-Backbone interact. energy: 0.629 local terms energy: -286.153098 where: bonds (distance) C4'-P energy: -54.501 bonds (distance) P-C4' energy: -55.301 flat angles C4'-P-C4' energy: -58.806 flat angles P-C4'-P energy: -44.654 tors. eta vs tors. theta energy: -72.892 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1511.915354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.915354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.315354 (E_RNA) where: Base-Base interactions energy: -880.603 where: short stacking energy: -370.019 Base-Backbone interact. energy: -1.675 local terms energy: -374.037524 where: bonds (distance) C4'-P energy: -60.313 bonds (distance) P-C4' energy: -69.018 flat angles C4'-P-C4' energy: -79.324 flat angles P-C4'-P energy: -60.253 tors. eta vs tors. theta energy: -105.130 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1506.188712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.188712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.588712 (E_RNA) where: Base-Base interactions energy: -889.019 where: short stacking energy: -369.389 Base-Backbone interact. energy: -2.122 local terms energy: -359.448429 where: bonds (distance) C4'-P energy: -62.823 bonds (distance) P-C4' energy: -55.045 flat angles C4'-P-C4' energy: -76.445 flat angles P-C4'-P energy: -50.864 tors. eta vs tors. theta energy: -114.271 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -1474.499246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.499246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.099246 (E_RNA) where: Base-Base interactions energy: -853.715 where: short stacking energy: -345.719 Base-Backbone interact. energy: 0.969 local terms energy: -364.353068 where: bonds (distance) C4'-P energy: -64.926 bonds (distance) P-C4' energy: -62.885 flat angles C4'-P-C4' energy: -75.664 flat angles P-C4'-P energy: -52.701 tors. eta vs tors. theta energy: -108.177 Dist. restrs. and SS energy: -257.400 (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: 5 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -1435.226227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.226227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.026227 (E_RNA) where: Base-Base interactions energy: -814.346 where: short stacking energy: -329.905 Base-Backbone interact. energy: -0.191 local terms energy: -361.489017 where: bonds (distance) C4'-P energy: -64.493 bonds (distance) P-C4' energy: -73.256 flat angles C4'-P-C4' energy: -72.060 flat angles P-C4'-P energy: -53.215 tors. eta vs tors. theta energy: -98.465 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -1419.359787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.359787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.759787 (E_RNA) where: Base-Base interactions energy: -792.568 where: short stacking energy: -323.571 Base-Backbone interact. energy: 0.635 local terms energy: -371.827110 where: bonds (distance) C4'-P energy: -71.218 bonds (distance) P-C4' energy: -59.742 flat angles C4'-P-C4' energy: -80.045 flat angles P-C4'-P energy: -61.311 tors. eta vs tors. theta energy: -99.511 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -1388.471169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.471169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.271169 (E_RNA) where: Base-Base interactions energy: -813.052 where: short stacking energy: -333.343 Base-Backbone interact. energy: -0.323 local terms energy: -315.895460 where: bonds (distance) C4'-P energy: -55.648 bonds (distance) P-C4' energy: -44.974 flat angles C4'-P-C4' energy: -65.431 flat angles P-C4'-P energy: -46.041 tors. eta vs tors. theta energy: -103.802 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -1358.791686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.791686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.991686 (E_RNA) where: Base-Base interactions energy: -777.413 where: short stacking energy: -301.285 Base-Backbone interact. energy: -0.539 local terms energy: -327.039513 where: bonds (distance) C4'-P energy: -54.251 bonds (distance) P-C4' energy: -65.741 flat angles C4'-P-C4' energy: -75.903 flat angles P-C4'-P energy: -36.557 tors. eta vs tors. theta energy: -94.587 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -1306.210149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.210149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.010149 (E_RNA) where: Base-Base interactions energy: -739.628 where: short stacking energy: -303.527 Base-Backbone interact. energy: -1.842 local terms energy: -305.539897 where: bonds (distance) C4'-P energy: -45.106 bonds (distance) P-C4' energy: -57.763 flat angles C4'-P-C4' energy: -67.764 flat angles P-C4'-P energy: -37.405 tors. eta vs tors. theta energy: -97.501 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -1279.962611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.962611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.762611 (E_RNA) where: Base-Base interactions energy: -747.408 where: short stacking energy: -298.547 Base-Backbone interact. energy: -1.129 local terms energy: -281.225240 where: bonds (distance) C4'-P energy: -42.226 bonds (distance) P-C4' energy: -57.175 flat angles C4'-P-C4' energy: -59.438 flat angles P-C4'-P energy: -38.801 tors. eta vs tors. theta energy: -83.585 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -1214.644692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.644692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.444692 (E_RNA) where: Base-Base interactions energy: -697.468 where: short stacking energy: -268.724 Base-Backbone interact. energy: -0.620 local terms energy: -266.356740 where: bonds (distance) C4'-P energy: -54.789 bonds (distance) P-C4' energy: -41.417 flat angles C4'-P-C4' energy: -58.976 flat angles P-C4'-P energy: -38.907 tors. eta vs tors. theta energy: -72.267 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1517.869841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.869841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.669841 (E_RNA) where: Base-Base interactions energy: -888.298 where: short stacking energy: -373.598 Base-Backbone interact. energy: 3.723 local terms energy: -374.094787 where: bonds (distance) C4'-P energy: -68.895 bonds (distance) P-C4' energy: -67.375 flat angles C4'-P-C4' energy: -78.777 flat angles P-C4'-P energy: -51.557 tors. eta vs tors. theta energy: -107.491 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1473.973848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.973848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.773848 (E_RNA) where: Base-Base interactions energy: -870.189 where: short stacking energy: -351.988 Base-Backbone interact. energy: -1.217 local terms energy: -352.368262 where: bonds (distance) C4'-P energy: -57.933 bonds (distance) P-C4' energy: -61.967 flat angles C4'-P-C4' energy: -81.011 flat angles P-C4'-P energy: -44.102 tors. eta vs tors. theta energy: -107.355 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -1474.457092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.457092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.457092 (E_RNA) where: Base-Base interactions energy: -870.164 where: short stacking energy: -368.124 Base-Backbone interact. energy: 0.258 local terms energy: -352.551004 where: bonds (distance) C4'-P energy: -67.836 bonds (distance) P-C4' energy: -58.024 flat angles C4'-P-C4' energy: -78.324 flat angles P-C4'-P energy: -44.314 tors. eta vs tors. theta energy: -104.053 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -1421.577207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.577207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.377207 (E_RNA) where: Base-Base interactions energy: -830.196 where: short stacking energy: -351.127 Base-Backbone interact. energy: 0.125 local terms energy: -341.306459 where: bonds (distance) C4'-P energy: -61.307 bonds (distance) P-C4' energy: -63.109 flat angles C4'-P-C4' energy: -74.317 flat angles P-C4'-P energy: -38.926 tors. eta vs tors. theta energy: -103.647 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -1397.402337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.402337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.202337 (E_RNA) where: Base-Base interactions energy: -815.547 where: short stacking energy: -331.888 Base-Backbone interact. energy: -0.725 local terms energy: -330.929970 where: bonds (distance) C4'-P energy: -56.809 bonds (distance) P-C4' energy: -69.989 flat angles C4'-P-C4' energy: -65.147 flat angles P-C4'-P energy: -41.232 tors. eta vs tors. theta energy: -97.753 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -1366.159818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.159818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.559818 (E_RNA) where: Base-Base interactions energy: -779.720 where: short stacking energy: -326.099 Base-Backbone interact. energy: -1.641 local terms energy: -329.198136 where: bonds (distance) C4'-P energy: -53.958 bonds (distance) P-C4' energy: -50.693 flat angles C4'-P-C4' energy: -71.113 flat angles P-C4'-P energy: -54.420 tors. eta vs tors. theta energy: -99.014 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -1357.218773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.218773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.418773 (E_RNA) where: Base-Base interactions energy: -798.462 where: short stacking energy: -327.067 Base-Backbone interact. energy: 3.337 local terms energy: -308.293156 where: bonds (distance) C4'-P energy: -57.908 bonds (distance) P-C4' energy: -54.317 flat angles C4'-P-C4' energy: -63.420 flat angles P-C4'-P energy: -38.100 tors. eta vs tors. theta energy: -94.549 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -1316.944574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.944574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.944574 (E_RNA) where: Base-Base interactions energy: -750.511 where: short stacking energy: -295.545 Base-Backbone interact. energy: 0.576 local terms energy: -315.009897 where: bonds (distance) C4'-P energy: -60.257 bonds (distance) P-C4' energy: -57.933 flat angles C4'-P-C4' energy: -64.098 flat angles P-C4'-P energy: -42.331 tors. eta vs tors. theta energy: -90.390 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -1281.479133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.479133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.679133 (E_RNA) where: Base-Base interactions energy: -737.565 where: short stacking energy: -297.975 Base-Backbone interact. energy: 3.965 local terms energy: -294.079330 where: bonds (distance) C4'-P energy: -41.473 bonds (distance) P-C4' energy: -57.778 flat angles C4'-P-C4' energy: -60.183 flat angles P-C4'-P energy: -51.377 tors. eta vs tors. theta energy: -83.268 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -1249.110224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.110224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.310224 (E_RNA) where: Base-Base interactions energy: -699.714 where: short stacking energy: -298.272 Base-Backbone interact. energy: -2.161 local terms energy: -302.434965 where: bonds (distance) C4'-P energy: -56.634 bonds (distance) P-C4' energy: -57.513 flat angles C4'-P-C4' energy: -65.653 flat angles P-C4'-P energy: -42.713 tors. eta vs tors. theta energy: -79.921 Dist. restrs. and SS energy: -244.800 (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: 226 Temperature: 0.900000 Total energy: -1495.590819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.590819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.390819 (E_RNA) where: Base-Base interactions energy: -856.538 where: short stacking energy: -364.967 Base-Backbone interact. energy: 0.918 local terms energy: -380.770853 where: bonds (distance) C4'-P energy: -70.095 bonds (distance) P-C4' energy: -64.673 flat angles C4'-P-C4' energy: -81.552 flat angles P-C4'-P energy: -56.529 tors. eta vs tors. theta energy: -107.921 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1493.745528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.745528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.545528 (E_RNA) where: Base-Base interactions energy: -874.964 where: short stacking energy: -354.081 Base-Backbone interact. energy: -0.548 local terms energy: -359.033564 where: bonds (distance) C4'-P energy: -61.390 bonds (distance) P-C4' energy: -57.883 flat angles C4'-P-C4' energy: -78.527 flat angles P-C4'-P energy: -57.638 tors. eta vs tors. theta energy: -103.596 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -1477.434284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.434284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.234284 (E_RNA) where: Base-Base interactions energy: -862.740 where: short stacking energy: -358.852 Base-Backbone interact. energy: 0.087 local terms energy: -355.581231 where: bonds (distance) C4'-P energy: -51.500 bonds (distance) P-C4' energy: -61.814 flat angles C4'-P-C4' energy: -84.293 flat angles P-C4'-P energy: -54.846 tors. eta vs tors. theta energy: -103.129 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -1458.213099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.213099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.413099 (E_RNA) where: Base-Base interactions energy: -838.806 where: short stacking energy: -357.758 Base-Backbone interact. energy: -1.482 local terms energy: -364.125292 where: bonds (distance) C4'-P energy: -59.712 bonds (distance) P-C4' energy: -63.770 flat angles C4'-P-C4' energy: -75.124 flat angles P-C4'-P energy: -61.386 tors. eta vs tors. theta energy: -104.133 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -1406.736532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.736532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.336532 (E_RNA) where: Base-Base interactions energy: -809.683 where: short stacking energy: -327.466 Base-Backbone interact. energy: -1.633 local terms energy: -338.020539 where: bonds (distance) C4'-P energy: -65.531 bonds (distance) P-C4' energy: -62.394 flat angles C4'-P-C4' energy: -61.495 flat angles P-C4'-P energy: -53.539 tors. eta vs tors. theta energy: -95.061 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -1371.757045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.757045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.157045 (E_RNA) where: Base-Base interactions energy: -800.517 where: short stacking energy: -323.812 Base-Backbone interact. energy: -1.070 local terms energy: -323.569682 where: bonds (distance) C4'-P energy: -50.122 bonds (distance) P-C4' energy: -65.039 flat angles C4'-P-C4' energy: -68.166 flat angles P-C4'-P energy: -45.050 tors. eta vs tors. theta energy: -95.192 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -1339.261159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.261159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.061159 (E_RNA) where: Base-Base interactions energy: -773.190 where: short stacking energy: -305.137 Base-Backbone interact. energy: -1.071 local terms energy: -314.799962 where: bonds (distance) C4'-P energy: -58.760 bonds (distance) P-C4' energy: -57.298 flat angles C4'-P-C4' energy: -68.896 flat angles P-C4'-P energy: -39.337 tors. eta vs tors. theta energy: -90.510 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -1333.443623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.443623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.843623 (E_RNA) where: Base-Base interactions energy: -756.804 where: short stacking energy: -305.753 Base-Backbone interact. energy: 2.731 local terms energy: -323.771032 where: bonds (distance) C4'-P energy: -62.917 bonds (distance) P-C4' energy: -37.579 flat angles C4'-P-C4' energy: -78.466 flat angles P-C4'-P energy: -47.722 tors. eta vs tors. theta energy: -97.087 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -1294.294658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.294658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.894658 (E_RNA) where: Base-Base interactions energy: -738.889 where: short stacking energy: -292.117 Base-Backbone interact. energy: 8.391 local terms energy: -306.396516 where: bonds (distance) C4'-P energy: -52.269 bonds (distance) P-C4' energy: -49.593 flat angles C4'-P-C4' energy: -69.208 flat angles P-C4'-P energy: -43.060 tors. eta vs tors. theta energy: -92.267 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -1227.615137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.615137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.015137 (E_RNA) where: Base-Base interactions energy: -692.667 where: short stacking energy: -269.958 Base-Backbone interact. energy: -0.183 local terms energy: -288.164732 where: bonds (distance) C4'-P energy: -49.780 bonds (distance) P-C4' energy: -49.931 flat angles C4'-P-C4' energy: -58.682 flat angles P-C4'-P energy: -45.175 tors. eta vs tors. theta energy: -84.597 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1509.053301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.053301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.453301 (E_RNA) where: Base-Base interactions energy: -880.546 where: short stacking energy: -365.964 Base-Backbone interact. energy: -0.300 local terms energy: -372.607321 where: bonds (distance) C4'-P energy: -66.474 bonds (distance) P-C4' energy: -73.466 flat angles C4'-P-C4' energy: -73.298 flat angles P-C4'-P energy: -44.855 tors. eta vs tors. theta energy: -114.515 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1488.542870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.542870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.142870 (E_RNA) where: Base-Base interactions energy: -886.687 where: short stacking energy: -357.375 Base-Backbone interact. energy: 0.024 local terms energy: -344.479842 where: bonds (distance) C4'-P energy: -47.109 bonds (distance) P-C4' energy: -62.395 flat angles C4'-P-C4' energy: -76.579 flat angles P-C4'-P energy: -53.399 tors. eta vs tors. theta energy: -104.998 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -1461.979764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.979764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.779764 (E_RNA) where: Base-Base interactions energy: -862.194 where: short stacking energy: -347.189 Base-Backbone interact. energy: -1.343 local terms energy: -339.242461 where: bonds (distance) C4'-P energy: -57.625 bonds (distance) P-C4' energy: -52.822 flat angles C4'-P-C4' energy: -71.714 flat angles P-C4'-P energy: -49.719 tors. eta vs tors. theta energy: -107.362 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -1441.375214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.375214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.975214 (E_RNA) where: Base-Base interactions energy: -824.495 where: short stacking energy: -345.785 Base-Backbone interact. energy: 0.755 local terms energy: -360.234603 where: bonds (distance) C4'-P energy: -66.484 bonds (distance) P-C4' energy: -57.702 flat angles C4'-P-C4' energy: -78.141 flat angles P-C4'-P energy: -48.109 tors. eta vs tors. theta energy: -109.798 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -1375.009068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.009068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.009068 (E_RNA) where: Base-Base interactions energy: -791.323 where: short stacking energy: -322.417 Base-Backbone interact. energy: -0.444 local terms energy: -331.241891 where: bonds (distance) C4'-P energy: -53.520 bonds (distance) P-C4' energy: -52.643 flat angles C4'-P-C4' energy: -62.257 flat angles P-C4'-P energy: -60.791 tors. eta vs tors. theta energy: -102.031 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -1367.627743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.627743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.027743 (E_RNA) where: Base-Base interactions energy: -777.325 where: short stacking energy: -317.249 Base-Backbone interact. energy: 0.356 local terms energy: -335.058288 where: bonds (distance) C4'-P energy: -55.446 bonds (distance) P-C4' energy: -67.054 flat angles C4'-P-C4' energy: -75.265 flat angles P-C4'-P energy: -41.316 tors. eta vs tors. theta energy: -95.977 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -1357.964119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.964119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.764119 (E_RNA) where: Base-Base interactions energy: -776.068 where: short stacking energy: -309.675 Base-Backbone interact. energy: -1.564 local terms energy: -330.132288 where: bonds (distance) C4'-P energy: -57.167 bonds (distance) P-C4' energy: -56.978 flat angles C4'-P-C4' energy: -68.528 flat angles P-C4'-P energy: -51.922 tors. eta vs tors. theta energy: -95.536 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -1320.250796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.250796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.450796 (E_RNA) where: Base-Base interactions energy: -761.278 where: short stacking energy: -310.287 Base-Backbone interact. energy: -1.518 local terms energy: -303.654638 where: bonds (distance) C4'-P energy: -41.429 bonds (distance) P-C4' energy: -67.378 flat angles C4'-P-C4' energy: -64.736 flat angles P-C4'-P energy: -43.393 tors. eta vs tors. theta energy: -86.719 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -1285.218355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.218355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.018355 (E_RNA) where: Base-Base interactions energy: -746.985 where: short stacking energy: -299.682 Base-Backbone interact. energy: -1.151 local terms energy: -286.882111 where: bonds (distance) C4'-P energy: -48.122 bonds (distance) P-C4' energy: -46.084 flat angles C4'-P-C4' energy: -64.379 flat angles P-C4'-P energy: -41.652 tors. eta vs tors. theta energy: -86.645 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -1242.780003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.780003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.180003 (E_RNA) where: Base-Base interactions energy: -704.779 where: short stacking energy: -272.567 Base-Backbone interact. energy: -0.883 local terms energy: -290.518700 where: bonds (distance) C4'-P energy: -52.975 bonds (distance) P-C4' energy: -46.314 flat angles C4'-P-C4' energy: -58.940 flat angles P-C4'-P energy: -48.665 tors. eta vs tors. theta energy: -83.624 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1508.590868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.590868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.190868 (E_RNA) where: Base-Base interactions energy: -882.530 where: short stacking energy: -354.274 Base-Backbone interact. energy: -1.375 local terms energy: -367.286381 where: bonds (distance) C4'-P energy: -63.540 bonds (distance) P-C4' energy: -65.524 flat angles C4'-P-C4' energy: -76.933 flat angles P-C4'-P energy: -61.763 tors. eta vs tors. theta energy: -99.526 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1503.875719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.875719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.475719 (E_RNA) where: Base-Base interactions energy: -849.540 where: short stacking energy: -356.909 Base-Backbone interact. energy: -0.496 local terms energy: -396.439879 where: bonds (distance) C4'-P energy: -71.376 bonds (distance) P-C4' energy: -80.701 flat angles C4'-P-C4' energy: -79.469 flat angles P-C4'-P energy: -57.585 tors. eta vs tors. theta energy: -107.309 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -1461.076493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.076493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.876493 (E_RNA) where: Base-Base interactions energy: -858.365 where: short stacking energy: -355.128 Base-Backbone interact. energy: -0.230 local terms energy: -343.281375 where: bonds (distance) C4'-P energy: -53.565 bonds (distance) P-C4' energy: -53.413 flat angles C4'-P-C4' energy: -72.377 flat angles P-C4'-P energy: -56.050 tors. eta vs tors. theta energy: -107.876 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -1419.901737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.901737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.301737 (E_RNA) where: Base-Base interactions energy: -812.748 where: short stacking energy: -329.243 Base-Backbone interact. energy: -0.703 local terms energy: -350.851140 where: bonds (distance) C4'-P energy: -64.094 bonds (distance) P-C4' energy: -67.882 flat angles C4'-P-C4' energy: -73.631 flat angles P-C4'-P energy: -45.892 tors. eta vs tors. theta energy: -99.352 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -1394.783160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.783160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.983160 (E_RNA) where: Base-Base interactions energy: -800.587 where: short stacking energy: -309.608 Base-Backbone interact. energy: -2.899 local terms energy: -346.497200 where: bonds (distance) C4'-P energy: -62.642 bonds (distance) P-C4' energy: -65.034 flat angles C4'-P-C4' energy: -77.273 flat angles P-C4'-P energy: -51.685 tors. eta vs tors. theta energy: -89.864 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -1380.210332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.210332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.410332 (E_RNA) where: Base-Base interactions energy: -806.324 where: short stacking energy: -324.638 Base-Backbone interact. energy: -0.778 local terms energy: -319.308297 where: bonds (distance) C4'-P energy: -47.455 bonds (distance) P-C4' energy: -57.317 flat angles C4'-P-C4' energy: -70.760 flat angles P-C4'-P energy: -40.580 tors. eta vs tors. theta energy: -103.197 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -1355.605448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.605448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.205448 (E_RNA) where: Base-Base interactions energy: -791.071 where: short stacking energy: -316.982 Base-Backbone interact. energy: 0.276 local terms energy: -307.410384 where: bonds (distance) C4'-P energy: -65.735 bonds (distance) P-C4' energy: -39.571 flat angles C4'-P-C4' energy: -68.803 flat angles P-C4'-P energy: -41.998 tors. eta vs tors. theta energy: -91.304 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -1324.422766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.422766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.622766 (E_RNA) where: Base-Base interactions energy: -754.754 where: short stacking energy: -288.203 Base-Backbone interact. energy: -1.441 local terms energy: -314.427784 where: bonds (distance) C4'-P energy: -60.428 bonds (distance) P-C4' energy: -61.537 flat angles C4'-P-C4' energy: -66.569 flat angles P-C4'-P energy: -41.829 tors. eta vs tors. theta energy: -84.065 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -1297.654679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.654679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.454679 (E_RNA) where: Base-Base interactions energy: -750.798 where: short stacking energy: -294.553 Base-Backbone interact. energy: -0.370 local terms energy: -296.286205 where: bonds (distance) C4'-P energy: -44.928 bonds (distance) P-C4' energy: -45.326 flat angles C4'-P-C4' energy: -73.247 flat angles P-C4'-P energy: -43.665 tors. eta vs tors. theta energy: -89.121 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -1257.981640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.981640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.981640 (E_RNA) where: Base-Base interactions energy: -725.473 where: short stacking energy: -292.459 Base-Backbone interact. energy: 3.361 local terms energy: -283.870100 where: bonds (distance) C4'-P energy: -45.590 bonds (distance) P-C4' energy: -61.220 flat angles C4'-P-C4' energy: -61.690 flat angles P-C4'-P energy: -36.506 tors. eta vs tors. theta energy: -78.864 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1513.064118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.064118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.664118 (E_RNA) where: Base-Base interactions energy: -896.714 where: short stacking energy: -360.887 Base-Backbone interact. energy: -0.485 local terms energy: -358.465051 where: bonds (distance) C4'-P energy: -64.324 bonds (distance) P-C4' energy: -60.485 flat angles C4'-P-C4' energy: -80.239 flat angles P-C4'-P energy: -44.639 tors. eta vs tors. theta energy: -108.778 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1501.856772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.856772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.256772 (E_RNA) where: Base-Base interactions energy: -873.128 where: short stacking energy: -359.748 Base-Backbone interact. energy: -1.677 local terms energy: -371.451301 where: bonds (distance) C4'-P energy: -60.631 bonds (distance) P-C4' energy: -68.193 flat angles C4'-P-C4' energy: -81.337 flat angles P-C4'-P energy: -49.909 tors. eta vs tors. theta energy: -111.381 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -1456.619552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.619552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.619552 (E_RNA) where: Base-Base interactions energy: -852.397 where: short stacking energy: -346.833 Base-Backbone interact. energy: -1.885 local terms energy: -350.337436 where: bonds (distance) C4'-P energy: -58.908 bonds (distance) P-C4' energy: -59.546 flat angles C4'-P-C4' energy: -75.170 flat angles P-C4'-P energy: -49.738 tors. eta vs tors. theta energy: -106.976 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -1421.612590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.612590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.812590 (E_RNA) where: Base-Base interactions energy: -828.833 where: short stacking energy: -326.218 Base-Backbone interact. energy: 1.196 local terms energy: -349.176005 where: bonds (distance) C4'-P energy: -67.308 bonds (distance) P-C4' energy: -66.205 flat angles C4'-P-C4' energy: -70.266 flat angles P-C4'-P energy: -45.861 tors. eta vs tors. theta energy: -99.537 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -1392.503973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.503973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.903973 (E_RNA) where: Base-Base interactions energy: -803.515 where: short stacking energy: -322.411 Base-Backbone interact. energy: -2.627 local terms energy: -330.761474 where: bonds (distance) C4'-P energy: -59.850 bonds (distance) P-C4' energy: -60.027 flat angles C4'-P-C4' energy: -70.171 flat angles P-C4'-P energy: -36.004 tors. eta vs tors. theta energy: -104.709 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -1379.480230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.480230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.280230 (E_RNA) where: Base-Base interactions energy: -796.103 where: short stacking energy: -338.541 Base-Backbone interact. energy: -1.968 local terms energy: -331.209256 where: bonds (distance) C4'-P energy: -60.307 bonds (distance) P-C4' energy: -49.783 flat angles C4'-P-C4' energy: -68.560 flat angles P-C4'-P energy: -52.660 tors. eta vs tors. theta energy: -99.898 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -1321.057334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.057334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.257334 (E_RNA) where: Base-Base interactions energy: -776.483 where: short stacking energy: -302.266 Base-Backbone interact. energy: -1.043 local terms energy: -289.730692 where: bonds (distance) C4'-P energy: -53.882 bonds (distance) P-C4' energy: -50.264 flat angles C4'-P-C4' energy: -64.239 flat angles P-C4'-P energy: -36.639 tors. eta vs tors. theta energy: -84.706 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -1308.303726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.303726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.103726 (E_RNA) where: Base-Base interactions energy: -745.793 where: short stacking energy: -306.438 Base-Backbone interact. energy: -1.077 local terms energy: -311.233681 where: bonds (distance) C4'-P energy: -53.062 bonds (distance) P-C4' energy: -57.108 flat angles C4'-P-C4' energy: -65.933 flat angles P-C4'-P energy: -47.060 tors. eta vs tors. theta energy: -88.070 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -1277.889571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.889571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.689571 (E_RNA) where: Base-Base interactions energy: -734.327 where: short stacking energy: -287.289 Base-Backbone interact. energy: -0.606 local terms energy: -292.757404 where: bonds (distance) C4'-P energy: -52.314 bonds (distance) P-C4' energy: -54.589 flat angles C4'-P-C4' energy: -56.398 flat angles P-C4'-P energy: -42.346 tors. eta vs tors. theta energy: -87.109 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -1223.359977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.359977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.159977 (E_RNA) where: Base-Base interactions energy: -679.179 where: short stacking energy: -269.156 Base-Backbone interact. energy: 1.286 local terms energy: -295.266658 where: bonds (distance) C4'-P energy: -62.956 bonds (distance) P-C4' energy: -47.784 flat angles C4'-P-C4' energy: -63.084 flat angles P-C4'-P energy: -43.156 tors. eta vs tors. theta energy: -78.287 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1515.818042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.818042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.418042 (E_RNA) where: Base-Base interactions energy: -884.454 where: short stacking energy: -377.549 Base-Backbone interact. energy: 0.027 local terms energy: -373.990454 where: bonds (distance) C4'-P energy: -69.108 bonds (distance) P-C4' energy: -68.383 flat angles C4'-P-C4' energy: -76.275 flat angles P-C4'-P energy: -54.665 tors. eta vs tors. theta energy: -105.559 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1487.932022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.932022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.332022 (E_RNA) where: Base-Base interactions energy: -852.979 where: short stacking energy: -349.842 Base-Backbone interact. energy: 0.482 local terms energy: -379.835468 where: bonds (distance) C4'-P energy: -69.900 bonds (distance) P-C4' energy: -66.154 flat angles C4'-P-C4' energy: -78.142 flat angles P-C4'-P energy: -55.021 tors. eta vs tors. theta energy: -110.618 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -1454.635803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.635803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.035803 (E_RNA) where: Base-Base interactions energy: -830.536 where: short stacking energy: -338.721 Base-Backbone interact. energy: -0.628 local terms energy: -367.871004 where: bonds (distance) C4'-P energy: -64.223 bonds (distance) P-C4' energy: -70.056 flat angles C4'-P-C4' energy: -77.349 flat angles P-C4'-P energy: -52.586 tors. eta vs tors. theta energy: -103.657 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -1420.095405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.095405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.295405 (E_RNA) where: Base-Base interactions energy: -799.261 where: short stacking energy: -337.847 Base-Backbone interact. energy: -0.299 local terms energy: -366.735188 where: bonds (distance) C4'-P energy: -60.927 bonds (distance) P-C4' energy: -73.064 flat angles C4'-P-C4' energy: -75.148 flat angles P-C4'-P energy: -52.735 tors. eta vs tors. theta energy: -104.862 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -1418.050517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.050517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.250517 (E_RNA) where: Base-Base interactions energy: -810.300 where: short stacking energy: -342.142 Base-Backbone interact. energy: -0.795 local terms energy: -353.155672 where: bonds (distance) C4'-P energy: -56.960 bonds (distance) P-C4' energy: -74.306 flat angles C4'-P-C4' energy: -68.809 flat angles P-C4'-P energy: -48.328 tors. eta vs tors. theta energy: -104.753 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -1406.734714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.734714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.134714 (E_RNA) where: Base-Base interactions energy: -795.320 where: short stacking energy: -331.590 Base-Backbone interact. energy: -0.409 local terms energy: -355.405658 where: bonds (distance) C4'-P energy: -59.767 bonds (distance) P-C4' energy: -73.157 flat angles C4'-P-C4' energy: -71.382 flat angles P-C4'-P energy: -52.146 tors. eta vs tors. theta energy: -98.953 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -1344.170248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.170248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.770248 (E_RNA) where: Base-Base interactions energy: -772.096 where: short stacking energy: -307.161 Base-Backbone interact. energy: -1.092 local terms energy: -322.582223 where: bonds (distance) C4'-P energy: -52.997 bonds (distance) P-C4' energy: -64.793 flat angles C4'-P-C4' energy: -64.785 flat angles P-C4'-P energy: -51.534 tors. eta vs tors. theta energy: -88.474 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -1283.911434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.911434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.711434 (E_RNA) where: Base-Base interactions energy: -724.983 where: short stacking energy: -277.198 Base-Backbone interact. energy: -0.772 local terms energy: -307.956998 where: bonds (distance) C4'-P energy: -57.922 bonds (distance) P-C4' energy: -59.229 flat angles C4'-P-C4' energy: -63.439 flat angles P-C4'-P energy: -46.015 tors. eta vs tors. theta energy: -81.352 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -1227.580790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.580790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.780790 (E_RNA) where: Base-Base interactions energy: -701.391 where: short stacking energy: -268.593 Base-Backbone interact. energy: -1.252 local terms energy: -271.138030 where: bonds (distance) C4'-P energy: -53.678 bonds (distance) P-C4' energy: -59.323 flat angles C4'-P-C4' energy: -56.053 flat angles P-C4'-P energy: -37.302 tors. eta vs tors. theta energy: -64.782 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -1265.960665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.960665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.560665 (E_RNA) where: Base-Base interactions energy: -715.169 where: short stacking energy: -274.989 Base-Backbone interact. energy: 1.179 local terms energy: -294.570351 where: bonds (distance) C4'-P energy: -49.850 bonds (distance) P-C4' energy: -57.877 flat angles C4'-P-C4' energy: -64.820 flat angles P-C4'-P energy: -31.646 tors. eta vs tors. theta energy: -90.377 Dist. restrs. and SS energy: -257.400 (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: 3 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1538.039446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.039446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.639446 (E_RNA) where: Base-Base interactions energy: -891.824 where: short stacking energy: -375.385 Base-Backbone interact. energy: -1.118 local terms energy: -387.696637 where: bonds (distance) C4'-P energy: -73.647 bonds (distance) P-C4' energy: -67.548 flat angles C4'-P-C4' energy: -73.910 flat angles P-C4'-P energy: -56.372 tors. eta vs tors. theta energy: -116.219 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1489.179039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.179039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.779039 (E_RNA) where: Base-Base interactions energy: -866.736 where: short stacking energy: -369.212 Base-Backbone interact. energy: 1.180 local terms energy: -366.223188 where: bonds (distance) C4'-P energy: -64.738 bonds (distance) P-C4' energy: -64.700 flat angles C4'-P-C4' energy: -79.001 flat angles P-C4'-P energy: -53.964 tors. eta vs tors. theta energy: -103.820 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -1435.701564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.701564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.501564 (E_RNA) where: Base-Base interactions energy: -830.353 where: short stacking energy: -339.265 Base-Backbone interact. energy: -0.823 local terms energy: -345.326144 where: bonds (distance) C4'-P energy: -58.348 bonds (distance) P-C4' energy: -68.702 flat angles C4'-P-C4' energy: -74.111 flat angles P-C4'-P energy: -44.869 tors. eta vs tors. theta energy: -99.297 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -1426.388674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.388674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.588674 (E_RNA) where: Base-Base interactions energy: -821.810 where: short stacking energy: -339.772 Base-Backbone interact. energy: -1.123 local terms energy: -349.655652 where: bonds (distance) C4'-P energy: -61.578 bonds (distance) P-C4' energy: -62.553 flat angles C4'-P-C4' energy: -75.061 flat angles P-C4'-P energy: -49.807 tors. eta vs tors. theta energy: -100.657 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -1390.538662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.538662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.138662 (E_RNA) where: Base-Base interactions energy: -780.379 where: short stacking energy: -302.053 Base-Backbone interact. energy: -0.400 local terms energy: -352.359761 where: bonds (distance) C4'-P energy: -63.474 bonds (distance) P-C4' energy: -67.825 flat angles C4'-P-C4' energy: -73.498 flat angles P-C4'-P energy: -49.401 tors. eta vs tors. theta energy: -98.162 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -1384.055967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.055967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.255967 (E_RNA) where: Base-Base interactions energy: -810.929 where: short stacking energy: -322.344 Base-Backbone interact. energy: -1.512 local terms energy: -317.815055 where: bonds (distance) C4'-P energy: -59.064 bonds (distance) P-C4' energy: -60.210 flat angles C4'-P-C4' energy: -66.344 flat angles P-C4'-P energy: -41.726 tors. eta vs tors. theta energy: -90.471 Dist. restrs. and SS energy: -253.800 (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: 231 Temperature: 1.200000 Total energy: -1362.984280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.984280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.784280 (E_RNA) where: Base-Base interactions energy: -783.814 where: short stacking energy: -330.012 Base-Backbone interact. energy: -0.327 local terms energy: -319.642480 where: bonds (distance) C4'-P energy: -49.755 bonds (distance) P-C4' energy: -55.007 flat angles C4'-P-C4' energy: -64.310 flat angles P-C4'-P energy: -48.661 tors. eta vs tors. theta energy: -101.910 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -1295.281369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.281369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.281369 (E_RNA) where: Base-Base interactions energy: -732.825 where: short stacking energy: -287.829 Base-Backbone interact. energy: -0.324 local terms energy: -310.132217 where: bonds (distance) C4'-P energy: -67.703 bonds (distance) P-C4' energy: -62.014 flat angles C4'-P-C4' energy: -59.074 flat angles P-C4'-P energy: -37.572 tors. eta vs tors. theta energy: -83.769 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -1240.927127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.927127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.527127 (E_RNA) where: Base-Base interactions energy: -712.265 where: short stacking energy: -274.032 Base-Backbone interact. energy: -0.438 local terms energy: -270.823842 where: bonds (distance) C4'-P energy: -42.241 bonds (distance) P-C4' energy: -64.769 flat angles C4'-P-C4' energy: -59.462 flat angles P-C4'-P energy: -34.596 tors. eta vs tors. theta energy: -69.755 Dist. restrs. and SS energy: -257.400 (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: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -1288.481556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.481556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.681556 (E_RNA) where: Base-Base interactions energy: -718.526 where: short stacking energy: -283.336 Base-Backbone interact. energy: -0.465 local terms energy: -315.691122 where: bonds (distance) C4'-P energy: -58.186 bonds (distance) P-C4' energy: -49.377 flat angles C4'-P-C4' energy: -78.391 flat angles P-C4'-P energy: -44.809 tors. eta vs tors. theta energy: -84.928 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1491.201576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.201576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.001576 (E_RNA) where: Base-Base interactions energy: -852.497 where: short stacking energy: -339.438 Base-Backbone interact. energy: -1.393 local terms energy: -378.112003 where: bonds (distance) C4'-P energy: -67.899 bonds (distance) P-C4' energy: -74.277 flat angles C4'-P-C4' energy: -74.794 flat angles P-C4'-P energy: -60.024 tors. eta vs tors. theta energy: -101.116 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1502.137632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.137632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.537632 (E_RNA) where: Base-Base interactions energy: -876.210 where: short stacking energy: -361.625 Base-Backbone interact. energy: 0.844 local terms energy: -371.171414 where: bonds (distance) C4'-P energy: -66.166 bonds (distance) P-C4' energy: -66.164 flat angles C4'-P-C4' energy: -81.849 flat angles P-C4'-P energy: -49.607 tors. eta vs tors. theta energy: -107.385 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -1440.598499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.598499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.798499 (E_RNA) where: Base-Base interactions energy: -825.974 where: short stacking energy: -352.856 Base-Backbone interact. energy: 0.486 local terms energy: -361.309765 where: bonds (distance) C4'-P energy: -60.060 bonds (distance) P-C4' energy: -62.776 flat angles C4'-P-C4' energy: -78.415 flat angles P-C4'-P energy: -53.590 tors. eta vs tors. theta energy: -106.468 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -1414.423358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.423358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.823358 (E_RNA) where: Base-Base interactions energy: -803.477 where: short stacking energy: -321.826 Base-Backbone interact. energy: -2.139 local terms energy: -353.207049 where: bonds (distance) C4'-P energy: -63.044 bonds (distance) P-C4' energy: -63.679 flat angles C4'-P-C4' energy: -74.058 flat angles P-C4'-P energy: -51.790 tors. eta vs tors. theta energy: -100.637 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -1394.898484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.898484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.098484 (E_RNA) where: Base-Base interactions energy: -815.550 where: short stacking energy: -331.242 Base-Backbone interact. energy: -2.281 local terms energy: -332.266585 where: bonds (distance) C4'-P energy: -55.868 bonds (distance) P-C4' energy: -56.890 flat angles C4'-P-C4' energy: -71.154 flat angles P-C4'-P energy: -49.832 tors. eta vs tors. theta energy: -98.523 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -1350.594343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.594343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.994343 (E_RNA) where: Base-Base interactions energy: -782.253 where: short stacking energy: -316.742 Base-Backbone interact. energy: -0.763 local terms energy: -311.978053 where: bonds (distance) C4'-P energy: -69.924 bonds (distance) P-C4' energy: -48.472 flat angles C4'-P-C4' energy: -66.281 flat angles P-C4'-P energy: -36.694 tors. eta vs tors. theta energy: -90.607 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -1302.179306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.179306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.579306 (E_RNA) where: Base-Base interactions energy: -739.282 where: short stacking energy: -300.523 Base-Backbone interact. energy: 1.890 local terms energy: -309.186492 where: bonds (distance) C4'-P energy: -61.901 bonds (distance) P-C4' energy: -54.053 flat angles C4'-P-C4' energy: -60.249 flat angles P-C4'-P energy: -49.616 tors. eta vs tors. theta energy: -83.367 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -1360.105861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.105861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.305861 (E_RNA) where: Base-Base interactions energy: -772.727 where: short stacking energy: -310.450 Base-Backbone interact. energy: -0.531 local terms energy: -333.048079 where: bonds (distance) C4'-P energy: -60.171 bonds (distance) P-C4' energy: -64.066 flat angles C4'-P-C4' energy: -57.424 flat angles P-C4'-P energy: -48.913 tors. eta vs tors. theta energy: -102.475 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -1287.094880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.094880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.094880 (E_RNA) where: Base-Base interactions energy: -742.997 where: short stacking energy: -302.842 Base-Backbone interact. energy: -3.052 local terms energy: -298.046155 where: bonds (distance) C4'-P energy: -52.483 bonds (distance) P-C4' energy: -47.073 flat angles C4'-P-C4' energy: -72.436 flat angles P-C4'-P energy: -42.162 tors. eta vs tors. theta energy: -83.891 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -1214.563825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.563825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.163825 (E_RNA) where: Base-Base interactions energy: -664.174 where: short stacking energy: -252.108 Base-Backbone interact. energy: -0.806 local terms energy: -292.184178 where: bonds (distance) C4'-P energy: -55.695 bonds (distance) P-C4' energy: -60.388 flat angles C4'-P-C4' energy: -75.258 flat angles P-C4'-P energy: -30.826 tors. eta vs tors. theta energy: -70.016 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1495.851226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.851226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.651226 (E_RNA) where: Base-Base interactions energy: -860.303 where: short stacking energy: -368.072 Base-Backbone interact. energy: 0.269 local terms energy: -376.617012 where: bonds (distance) C4'-P energy: -69.803 bonds (distance) P-C4' energy: -70.702 flat angles C4'-P-C4' energy: -78.277 flat angles P-C4'-P energy: -53.862 tors. eta vs tors. theta energy: -103.973 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1515.991766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.991766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.591766 (E_RNA) where: Base-Base interactions energy: -885.958 where: short stacking energy: -373.206 Base-Backbone interact. energy: 0.006 local terms energy: -372.640416 where: bonds (distance) C4'-P energy: -63.880 bonds (distance) P-C4' energy: -63.694 flat angles C4'-P-C4' energy: -78.993 flat angles P-C4'-P energy: -51.167 tors. eta vs tors. theta energy: -114.907 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -1466.058946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.058946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.858946 (E_RNA) where: Base-Base interactions energy: -842.577 where: short stacking energy: -362.237 Base-Backbone interact. energy: -1.036 local terms energy: -363.245558 where: bonds (distance) C4'-P energy: -54.103 bonds (distance) P-C4' energy: -65.697 flat angles C4'-P-C4' energy: -80.753 flat angles P-C4'-P energy: -49.340 tors. eta vs tors. theta energy: -113.353 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -1427.854786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.854786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.254786 (E_RNA) where: Base-Base interactions energy: -846.803 where: short stacking energy: -326.799 Base-Backbone interact. energy: -1.090 local terms energy: -324.361528 where: bonds (distance) C4'-P energy: -53.706 bonds (distance) P-C4' energy: -54.311 flat angles C4'-P-C4' energy: -76.425 flat angles P-C4'-P energy: -47.780 tors. eta vs tors. theta energy: -92.139 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -1403.132783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.132783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.532783 (E_RNA) where: Base-Base interactions energy: -802.452 where: short stacking energy: -327.166 Base-Backbone interact. energy: -1.643 local terms energy: -343.437645 where: bonds (distance) C4'-P energy: -57.492 bonds (distance) P-C4' energy: -64.950 flat angles C4'-P-C4' energy: -59.658 flat angles P-C4'-P energy: -55.223 tors. eta vs tors. theta energy: -106.115 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -1313.880452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.880452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.280452 (E_RNA) where: Base-Base interactions energy: -747.651 where: short stacking energy: -305.401 Base-Backbone interact. energy: -1.029 local terms energy: -309.600545 where: bonds (distance) C4'-P energy: -58.528 bonds (distance) P-C4' energy: -62.853 flat angles C4'-P-C4' energy: -62.927 flat angles P-C4'-P energy: -43.917 tors. eta vs tors. theta energy: -81.375 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -1333.081359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.081359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.281359 (E_RNA) where: Base-Base interactions energy: -767.392 where: short stacking energy: -310.766 Base-Backbone interact. energy: -0.612 local terms energy: -311.277297 where: bonds (distance) C4'-P energy: -54.424 bonds (distance) P-C4' energy: -51.089 flat angles C4'-P-C4' energy: -67.401 flat angles P-C4'-P energy: -42.097 tors. eta vs tors. theta energy: -96.265 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -1320.633592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.633592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.433592 (E_RNA) where: Base-Base interactions energy: -764.227 where: short stacking energy: -312.662 Base-Backbone interact. energy: -1.326 local terms energy: -304.880663 where: bonds (distance) C4'-P energy: -55.729 bonds (distance) P-C4' energy: -53.860 flat angles C4'-P-C4' energy: -62.542 flat angles P-C4'-P energy: -37.439 tors. eta vs tors. theta energy: -95.312 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -1305.234636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.234636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.434636 (E_RNA) where: Base-Base interactions energy: -761.388 where: short stacking energy: -307.799 Base-Backbone interact. energy: -0.816 local terms energy: -289.231202 where: bonds (distance) C4'-P energy: -46.375 bonds (distance) P-C4' energy: -52.681 flat angles C4'-P-C4' energy: -63.448 flat angles P-C4'-P energy: -38.140 tors. eta vs tors. theta energy: -88.587 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -1215.432024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.432024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.432024 (E_RNA) where: Base-Base interactions energy: -683.123 where: short stacking energy: -261.899 Base-Backbone interact. energy: -1.974 local terms energy: -278.334407 where: bonds (distance) C4'-P energy: -44.643 bonds (distance) P-C4' energy: -54.358 flat angles C4'-P-C4' energy: -56.004 flat angles P-C4'-P energy: -52.985 tors. eta vs tors. theta energy: -70.344 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1517.407194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.407194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.207194 (E_RNA) where: Base-Base interactions energy: -897.144 where: short stacking energy: -370.485 Base-Backbone interact. energy: 0.702 local terms energy: -361.765217 where: bonds (distance) C4'-P energy: -65.146 bonds (distance) P-C4' energy: -63.358 flat angles C4'-P-C4' energy: -78.716 flat angles P-C4'-P energy: -49.819 tors. eta vs tors. theta energy: -104.726 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1468.527884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.527884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.327884 (E_RNA) where: Base-Base interactions energy: -838.003 where: short stacking energy: -357.804 Base-Backbone interact. energy: -0.001 local terms energy: -371.324104 where: bonds (distance) C4'-P energy: -69.936 bonds (distance) P-C4' energy: -68.112 flat angles C4'-P-C4' energy: -76.276 flat angles P-C4'-P energy: -49.794 tors. eta vs tors. theta energy: -107.207 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -1437.638070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.638070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.838070 (E_RNA) where: Base-Base interactions energy: -837.088 where: short stacking energy: -341.272 Base-Backbone interact. energy: -0.468 local terms energy: -346.282287 where: bonds (distance) C4'-P energy: -66.595 bonds (distance) P-C4' energy: -67.622 flat angles C4'-P-C4' energy: -71.354 flat angles P-C4'-P energy: -40.672 tors. eta vs tors. theta energy: -100.040 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -1428.025603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.025603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.025603 (E_RNA) where: Base-Base interactions energy: -834.975 where: short stacking energy: -344.967 Base-Backbone interact. energy: -0.227 local terms energy: -340.823885 where: bonds (distance) C4'-P energy: -57.877 bonds (distance) P-C4' energy: -62.485 flat angles C4'-P-C4' energy: -78.948 flat angles P-C4'-P energy: -38.442 tors. eta vs tors. theta energy: -103.072 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -1440.347081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.347081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.147081 (E_RNA) where: Base-Base interactions energy: -822.768 where: short stacking energy: -344.482 Base-Backbone interact. energy: -1.263 local terms energy: -357.116159 where: bonds (distance) C4'-P energy: -68.667 bonds (distance) P-C4' energy: -58.450 flat angles C4'-P-C4' energy: -70.080 flat angles P-C4'-P energy: -48.914 tors. eta vs tors. theta energy: -111.005 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -1347.565174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.565174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.965174 (E_RNA) where: Base-Base interactions energy: -788.514 where: short stacking energy: -304.959 Base-Backbone interact. energy: -0.618 local terms energy: -302.833904 where: bonds (distance) C4'-P energy: -52.108 bonds (distance) P-C4' energy: -50.408 flat angles C4'-P-C4' energy: -69.837 flat angles P-C4'-P energy: -43.066 tors. eta vs tors. theta energy: -87.414 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -1351.552136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.552136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.952136 (E_RNA) where: Base-Base interactions energy: -761.704 where: short stacking energy: -320.569 Base-Backbone interact. energy: -1.087 local terms energy: -333.160578 where: bonds (distance) C4'-P energy: -69.705 bonds (distance) P-C4' energy: -53.408 flat angles C4'-P-C4' energy: -78.875 flat angles P-C4'-P energy: -43.973 tors. eta vs tors. theta energy: -87.199 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -1320.182822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.182822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.582822 (E_RNA) where: Base-Base interactions energy: -759.236 where: short stacking energy: -303.844 Base-Backbone interact. energy: -0.189 local terms energy: -305.157531 where: bonds (distance) C4'-P energy: -43.560 bonds (distance) P-C4' energy: -57.991 flat angles C4'-P-C4' energy: -71.708 flat angles P-C4'-P energy: -34.735 tors. eta vs tors. theta energy: -97.164 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -1295.647499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.647499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.247499 (E_RNA) where: Base-Base interactions energy: -741.098 where: short stacking energy: -304.563 Base-Backbone interact. energy: -1.695 local terms energy: -304.454912 where: bonds (distance) C4'-P energy: -54.579 bonds (distance) P-C4' energy: -56.545 flat angles C4'-P-C4' energy: -65.640 flat angles P-C4'-P energy: -38.850 tors. eta vs tors. theta energy: -88.842 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -1217.620453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.620453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.220453 (E_RNA) where: Base-Base interactions energy: -667.070 where: short stacking energy: -265.993 Base-Backbone interact. energy: -1.446 local terms energy: -291.704010 where: bonds (distance) C4'-P energy: -48.742 bonds (distance) P-C4' energy: -56.955 flat angles C4'-P-C4' energy: -66.500 flat angles P-C4'-P energy: -48.029 tors. eta vs tors. theta energy: -71.479 Dist. restrs. and SS energy: -257.400 (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: 3 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1529.690537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.690537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.290537 (E_RNA) where: Base-Base interactions energy: -899.071 where: short stacking energy: -374.572 Base-Backbone interact. energy: 1.291 local terms energy: -374.510455 where: bonds (distance) C4'-P energy: -76.390 bonds (distance) P-C4' energy: -70.626 flat angles C4'-P-C4' energy: -77.086 flat angles P-C4'-P energy: -44.816 tors. eta vs tors. theta energy: -105.592 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1485.232119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.232119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.632119 (E_RNA) where: Base-Base interactions energy: -846.546 where: short stacking energy: -354.060 Base-Backbone interact. energy: -1.613 local terms energy: -381.473459 where: bonds (distance) C4'-P energy: -74.135 bonds (distance) P-C4' energy: -60.924 flat angles C4'-P-C4' energy: -84.766 flat angles P-C4'-P energy: -53.176 tors. eta vs tors. theta energy: -108.473 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -1464.051629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.051629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.851629 (E_RNA) where: Base-Base interactions energy: -834.156 where: short stacking energy: -329.818 Base-Backbone interact. energy: -1.875 local terms energy: -368.820648 where: bonds (distance) C4'-P energy: -59.047 bonds (distance) P-C4' energy: -70.620 flat angles C4'-P-C4' energy: -79.059 flat angles P-C4'-P energy: -54.788 tors. eta vs tors. theta energy: -105.307 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -1431.942342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.942342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.942342 (E_RNA) where: Base-Base interactions energy: -829.764 where: short stacking energy: -337.769 Base-Backbone interact. energy: -0.289 local terms energy: -349.889789 where: bonds (distance) C4'-P energy: -57.024 bonds (distance) P-C4' energy: -58.586 flat angles C4'-P-C4' energy: -74.672 flat angles P-C4'-P energy: -53.108 tors. eta vs tors. theta energy: -106.500 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -1406.511478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.511478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.911478 (E_RNA) where: Base-Base interactions energy: -813.371 where: short stacking energy: -329.694 Base-Backbone interact. energy: -0.594 local terms energy: -336.945683 where: bonds (distance) C4'-P energy: -53.655 bonds (distance) P-C4' energy: -68.400 flat angles C4'-P-C4' energy: -72.053 flat angles P-C4'-P energy: -47.311 tors. eta vs tors. theta energy: -95.527 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -1352.579031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.579031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.979031 (E_RNA) where: Base-Base interactions energy: -773.176 where: short stacking energy: -321.978 Base-Backbone interact. energy: 2.850 local terms energy: -326.652845 where: bonds (distance) C4'-P energy: -57.942 bonds (distance) P-C4' energy: -60.154 flat angles C4'-P-C4' energy: -65.602 flat angles P-C4'-P energy: -49.861 tors. eta vs tors. theta energy: -93.094 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -1345.127994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.127994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.127994 (E_RNA) where: Base-Base interactions energy: -773.275 where: short stacking energy: -306.453 Base-Backbone interact. energy: -1.792 local terms energy: -318.061028 where: bonds (distance) C4'-P energy: -57.551 bonds (distance) P-C4' energy: -55.730 flat angles C4'-P-C4' energy: -74.308 flat angles P-C4'-P energy: -43.710 tors. eta vs tors. theta energy: -86.762 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -1287.484775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.484775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.084775 (E_RNA) where: Base-Base interactions energy: -726.271 where: short stacking energy: -293.333 Base-Backbone interact. energy: -2.162 local terms energy: -310.651562 where: bonds (distance) C4'-P energy: -54.398 bonds (distance) P-C4' energy: -56.340 flat angles C4'-P-C4' energy: -63.200 flat angles P-C4'-P energy: -47.829 tors. eta vs tors. theta energy: -88.884 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -1264.877887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.877887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.877887 (E_RNA) where: Base-Base interactions energy: -725.960 where: short stacking energy: -300.075 Base-Backbone interact. energy: -0.216 local terms energy: -286.701686 where: bonds (distance) C4'-P energy: -45.977 bonds (distance) P-C4' energy: -50.237 flat angles C4'-P-C4' energy: -68.148 flat angles P-C4'-P energy: -38.332 tors. eta vs tors. theta energy: -84.008 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -1217.241267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.241267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.841267 (E_RNA) where: Base-Base interactions energy: -691.723 where: short stacking energy: -278.616 Base-Backbone interact. energy: -0.206 local terms energy: -276.912513 where: bonds (distance) C4'-P energy: -60.460 bonds (distance) P-C4' energy: -47.486 flat angles C4'-P-C4' energy: -56.085 flat angles P-C4'-P energy: -43.714 tors. eta vs tors. theta energy: -69.168 Dist. restrs. and SS energy: -248.400 (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: 3 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1528.497568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.497568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.097568 (E_RNA) where: Base-Base interactions energy: -886.203 where: short stacking energy: -364.175 Base-Backbone interact. energy: -2.015 local terms energy: -382.879213 where: bonds (distance) C4'-P energy: -64.553 bonds (distance) P-C4' energy: -72.952 flat angles C4'-P-C4' energy: -77.375 flat angles P-C4'-P energy: -56.909 tors. eta vs tors. theta energy: -111.091 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1505.027801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.027801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.627801 (E_RNA) where: Base-Base interactions energy: -878.182 where: short stacking energy: -373.889 Base-Backbone interact. energy: -0.217 local terms energy: -369.228750 where: bonds (distance) C4'-P energy: -54.427 bonds (distance) P-C4' energy: -56.751 flat angles C4'-P-C4' energy: -83.915 flat angles P-C4'-P energy: -59.294 tors. eta vs tors. theta energy: -114.843 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -1462.439240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.439240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.239240 (E_RNA) where: Base-Base interactions energy: -851.597 where: short stacking energy: -347.283 Base-Backbone interact. energy: -1.392 local terms energy: -350.250344 where: bonds (distance) C4'-P energy: -62.221 bonds (distance) P-C4' energy: -74.605 flat angles C4'-P-C4' energy: -67.665 flat angles P-C4'-P energy: -41.903 tors. eta vs tors. theta energy: -103.856 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -1440.517538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.517538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.717538 (E_RNA) where: Base-Base interactions energy: -834.731 where: short stacking energy: -351.698 Base-Backbone interact. energy: -1.448 local terms energy: -350.538235 where: bonds (distance) C4'-P energy: -60.420 bonds (distance) P-C4' energy: -57.848 flat angles C4'-P-C4' energy: -73.772 flat angles P-C4'-P energy: -56.548 tors. eta vs tors. theta energy: -101.951 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -1398.265488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.265488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.665488 (E_RNA) where: Base-Base interactions energy: -794.636 where: short stacking energy: -326.152 Base-Backbone interact. energy: 0.833 local terms energy: -348.862080 where: bonds (distance) C4'-P energy: -62.486 bonds (distance) P-C4' energy: -67.151 flat angles C4'-P-C4' energy: -72.763 flat angles P-C4'-P energy: -48.287 tors. eta vs tors. theta energy: -98.176 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -1344.441868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.441868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.041868 (E_RNA) where: Base-Base interactions energy: -764.664 where: short stacking energy: -308.864 Base-Backbone interact. energy: -0.758 local terms energy: -321.619844 where: bonds (distance) C4'-P energy: -54.875 bonds (distance) P-C4' energy: -58.675 flat angles C4'-P-C4' energy: -69.439 flat angles P-C4'-P energy: -44.752 tors. eta vs tors. theta energy: -93.879 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -1363.505938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.505938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.905938 (E_RNA) where: Base-Base interactions energy: -796.693 where: short stacking energy: -325.697 Base-Backbone interact. energy: -0.877 local terms energy: -310.336157 where: bonds (distance) C4'-P energy: -63.814 bonds (distance) P-C4' energy: -44.697 flat angles C4'-P-C4' energy: -63.179 flat angles P-C4'-P energy: -43.653 tors. eta vs tors. theta energy: -94.994 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -1337.675188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.675188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.675188 (E_RNA) where: Base-Base interactions energy: -769.657 where: short stacking energy: -296.337 Base-Backbone interact. energy: -3.161 local terms energy: -312.856716 where: bonds (distance) C4'-P energy: -60.587 bonds (distance) P-C4' energy: -61.040 flat angles C4'-P-C4' energy: -56.459 flat angles P-C4'-P energy: -44.795 tors. eta vs tors. theta energy: -89.976 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -1280.837400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.837400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.437400 (E_RNA) where: Base-Base interactions energy: -735.467 where: short stacking energy: -283.247 Base-Backbone interact. energy: 2.712 local terms energy: -290.682431 where: bonds (distance) C4'-P energy: -48.161 bonds (distance) P-C4' energy: -56.207 flat angles C4'-P-C4' energy: -62.133 flat angles P-C4'-P energy: -41.287 tors. eta vs tors. theta energy: -82.894 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -1254.988313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.988313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.788313 (E_RNA) where: Base-Base interactions energy: -713.276 where: short stacking energy: -283.967 Base-Backbone interact. energy: -1.842 local terms energy: -289.670490 where: bonds (distance) C4'-P energy: -61.293 bonds (distance) P-C4' energy: -45.486 flat angles C4'-P-C4' energy: -68.291 flat angles P-C4'-P energy: -35.851 tors. eta vs tors. theta energy: -78.750 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1531.826656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.826656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.226656 (E_RNA) where: Base-Base interactions energy: -896.633 where: short stacking energy: -364.916 Base-Backbone interact. energy: 1.357 local terms energy: -380.951234 where: bonds (distance) C4'-P energy: -67.371 bonds (distance) P-C4' energy: -68.294 flat angles C4'-P-C4' energy: -81.515 flat angles P-C4'-P energy: -56.303 tors. eta vs tors. theta energy: -107.467 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1491.327315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.327315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.327315 (E_RNA) where: Base-Base interactions energy: -866.306 where: short stacking energy: -367.204 Base-Backbone interact. energy: 2.979 local terms energy: -376.000204 where: bonds (distance) C4'-P energy: -65.685 bonds (distance) P-C4' energy: -70.236 flat angles C4'-P-C4' energy: -74.629 flat angles P-C4'-P energy: -50.678 tors. eta vs tors. theta energy: -114.772 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -1460.394886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.394886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.994886 (E_RNA) where: Base-Base interactions energy: -838.413 where: short stacking energy: -341.296 Base-Backbone interact. energy: -0.236 local terms energy: -364.345736 where: bonds (distance) C4'-P energy: -61.205 bonds (distance) P-C4' energy: -65.796 flat angles C4'-P-C4' energy: -79.912 flat angles P-C4'-P energy: -50.481 tors. eta vs tors. theta energy: -106.951 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -1448.874011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.874011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.274011 (E_RNA) where: Base-Base interactions energy: -812.595 where: short stacking energy: -343.457 Base-Backbone interact. energy: 1.671 local terms energy: -382.349661 where: bonds (distance) C4'-P energy: -66.341 bonds (distance) P-C4' energy: -70.366 flat angles C4'-P-C4' energy: -79.019 flat angles P-C4'-P energy: -58.693 tors. eta vs tors. theta energy: -107.931 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -1373.481847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.481847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.881847 (E_RNA) where: Base-Base interactions energy: -765.970 where: short stacking energy: -310.103 Base-Backbone interact. energy: 1.244 local terms energy: -353.155211 where: bonds (distance) C4'-P energy: -53.932 bonds (distance) P-C4' energy: -68.900 flat angles C4'-P-C4' energy: -78.886 flat angles P-C4'-P energy: -54.960 tors. eta vs tors. theta energy: -96.477 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -1338.736147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.736147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.536147 (E_RNA) where: Base-Base interactions energy: -771.761 where: short stacking energy: -321.068 Base-Backbone interact. energy: 0.080 local terms energy: -316.855131 where: bonds (distance) C4'-P energy: -58.740 bonds (distance) P-C4' energy: -54.031 flat angles C4'-P-C4' energy: -66.178 flat angles P-C4'-P energy: -41.247 tors. eta vs tors. theta energy: -96.659 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -1329.151310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.151310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.551310 (E_RNA) where: Base-Base interactions energy: -760.556 where: short stacking energy: -310.613 Base-Backbone interact. energy: -0.365 local terms energy: -312.630527 where: bonds (distance) C4'-P energy: -64.094 bonds (distance) P-C4' energy: -51.055 flat angles C4'-P-C4' energy: -67.192 flat angles P-C4'-P energy: -38.883 tors. eta vs tors. theta energy: -91.407 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -1281.719812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.719812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.519812 (E_RNA) where: Base-Base interactions energy: -723.757 where: short stacking energy: -294.639 Base-Backbone interact. energy: -1.372 local terms energy: -306.391256 where: bonds (distance) C4'-P energy: -54.025 bonds (distance) P-C4' energy: -58.507 flat angles C4'-P-C4' energy: -64.377 flat angles P-C4'-P energy: -45.620 tors. eta vs tors. theta energy: -83.862 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -1283.857667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.857667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.057667 (E_RNA) where: Base-Base interactions energy: -758.562 where: short stacking energy: -299.983 Base-Backbone interact. energy: 0.297 local terms energy: -271.792514 where: bonds (distance) C4'-P energy: -48.085 bonds (distance) P-C4' energy: -52.744 flat angles C4'-P-C4' energy: -51.431 flat angles P-C4'-P energy: -39.081 tors. eta vs tors. theta energy: -80.452 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -1257.368997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.368997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.768997 (E_RNA) where: Base-Base interactions energy: -724.420 where: short stacking energy: -284.631 Base-Backbone interact. energy: -2.000 local terms energy: -275.349236 where: bonds (distance) C4'-P energy: -45.673 bonds (distance) P-C4' energy: -51.244 flat angles C4'-P-C4' energy: -59.343 flat angles P-C4'-P energy: -39.158 tors. eta vs tors. theta energy: -79.931 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1511.871829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.871829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.671829 (E_RNA) where: Base-Base interactions energy: -882.832 where: short stacking energy: -367.535 Base-Backbone interact. energy: -1.436 local terms energy: -368.403936 where: bonds (distance) C4'-P energy: -55.819 bonds (distance) P-C4' energy: -72.087 flat angles C4'-P-C4' energy: -79.496 flat angles P-C4'-P energy: -49.361 tors. eta vs tors. theta energy: -111.640 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1505.253483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.253483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.853483 (E_RNA) where: Base-Base interactions energy: -881.589 where: short stacking energy: -351.081 Base-Backbone interact. energy: -2.211 local terms energy: -364.054045 where: bonds (distance) C4'-P energy: -63.961 bonds (distance) P-C4' energy: -61.755 flat angles C4'-P-C4' energy: -76.856 flat angles P-C4'-P energy: -54.282 tors. eta vs tors. theta energy: -107.200 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -1462.703234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.703234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.103234 (E_RNA) where: Base-Base interactions energy: -851.442 where: short stacking energy: -342.949 Base-Backbone interact. energy: -1.026 local terms energy: -354.634797 where: bonds (distance) C4'-P energy: -63.914 bonds (distance) P-C4' energy: -61.841 flat angles C4'-P-C4' energy: -73.880 flat angles P-C4'-P energy: -53.370 tors. eta vs tors. theta energy: -101.629 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -1431.932056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.932056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.132056 (E_RNA) where: Base-Base interactions energy: -843.722 where: short stacking energy: -332.515 Base-Backbone interact. energy: -0.651 local terms energy: -333.759190 where: bonds (distance) C4'-P energy: -56.910 bonds (distance) P-C4' energy: -64.656 flat angles C4'-P-C4' energy: -63.376 flat angles P-C4'-P energy: -44.608 tors. eta vs tors. theta energy: -104.209 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -1378.947868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.947868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.947868 (E_RNA) where: Base-Base interactions energy: -790.705 where: short stacking energy: -318.032 Base-Backbone interact. energy: -1.068 local terms energy: -335.175220 where: bonds (distance) C4'-P energy: -56.696 bonds (distance) P-C4' energy: -63.306 flat angles C4'-P-C4' energy: -66.700 flat angles P-C4'-P energy: -51.665 tors. eta vs tors. theta energy: -96.807 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -1384.301978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.301978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.701978 (E_RNA) where: Base-Base interactions energy: -801.105 where: short stacking energy: -342.975 Base-Backbone interact. energy: 3.875 local terms energy: -340.472545 where: bonds (distance) C4'-P energy: -54.391 bonds (distance) P-C4' energy: -68.227 flat angles C4'-P-C4' energy: -66.152 flat angles P-C4'-P energy: -48.140 tors. eta vs tors. theta energy: -103.562 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -1326.525842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.525842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.325842 (E_RNA) where: Base-Base interactions energy: -769.160 where: short stacking energy: -301.568 Base-Backbone interact. energy: 2.169 local terms energy: -300.335141 where: bonds (distance) C4'-P energy: -44.813 bonds (distance) P-C4' energy: -58.972 flat angles C4'-P-C4' energy: -61.313 flat angles P-C4'-P energy: -45.618 tors. eta vs tors. theta energy: -89.621 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -1312.774629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.774629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.374629 (E_RNA) where: Base-Base interactions energy: -767.054 where: short stacking energy: -309.093 Base-Backbone interact. energy: -0.785 local terms energy: -287.535606 where: bonds (distance) C4'-P energy: -61.991 bonds (distance) P-C4' energy: -46.023 flat angles C4'-P-C4' energy: -53.819 flat angles P-C4'-P energy: -34.601 tors. eta vs tors. theta energy: -91.102 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -1306.654951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.654951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.254951 (E_RNA) where: Base-Base interactions energy: -745.096 where: short stacking energy: -297.234 Base-Backbone interact. energy: -0.367 local terms energy: -312.791949 where: bonds (distance) C4'-P energy: -62.473 bonds (distance) P-C4' energy: -68.795 flat angles C4'-P-C4' energy: -58.212 flat angles P-C4'-P energy: -40.956 tors. eta vs tors. theta energy: -82.356 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -1278.722445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.722445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.922445 (E_RNA) where: Base-Base interactions energy: -714.849 where: short stacking energy: -297.197 Base-Backbone interact. energy: -0.786 local terms energy: -309.287611 where: bonds (distance) C4'-P energy: -61.760 bonds (distance) P-C4' energy: -49.213 flat angles C4'-P-C4' energy: -75.653 flat angles P-C4'-P energy: -47.467 tors. eta vs tors. theta energy: -75.195 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1506.678757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.678757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.078757 (E_RNA) where: Base-Base interactions energy: -872.801 where: short stacking energy: -358.617 Base-Backbone interact. energy: -1.274 local terms energy: -377.003511 where: bonds (distance) C4'-P energy: -69.140 bonds (distance) P-C4' energy: -66.981 flat angles C4'-P-C4' energy: -83.090 flat angles P-C4'-P energy: -51.190 tors. eta vs tors. theta energy: -106.602 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1521.749647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.749647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.149647 (E_RNA) where: Base-Base interactions energy: -889.744 where: short stacking energy: -378.547 Base-Backbone interact. energy: -1.120 local terms energy: -375.286158 where: bonds (distance) C4'-P energy: -61.953 bonds (distance) P-C4' energy: -73.486 flat angles C4'-P-C4' energy: -79.112 flat angles P-C4'-P energy: -51.329 tors. eta vs tors. theta energy: -109.406 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -1474.449020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.449020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.649020 (E_RNA) where: Base-Base interactions energy: -859.686 where: short stacking energy: -348.923 Base-Backbone interact. energy: -0.126 local terms energy: -360.837556 where: bonds (distance) C4'-P energy: -69.476 bonds (distance) P-C4' energy: -83.156 flat angles C4'-P-C4' energy: -61.580 flat angles P-C4'-P energy: -46.792 tors. eta vs tors. theta energy: -99.832 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -1428.181124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.181124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.381124 (E_RNA) where: Base-Base interactions energy: -817.719 where: short stacking energy: -345.311 Base-Backbone interact. energy: -1.611 local terms energy: -355.050970 where: bonds (distance) C4'-P energy: -64.846 bonds (distance) P-C4' energy: -63.090 flat angles C4'-P-C4' energy: -74.719 flat angles P-C4'-P energy: -47.835 tors. eta vs tors. theta energy: -104.561 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -1392.741720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.741720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.741720 (E_RNA) where: Base-Base interactions energy: -803.754 where: short stacking energy: -331.156 Base-Backbone interact. energy: -2.172 local terms energy: -334.815972 where: bonds (distance) C4'-P energy: -64.350 bonds (distance) P-C4' energy: -55.688 flat angles C4'-P-C4' energy: -68.679 flat angles P-C4'-P energy: -49.468 tors. eta vs tors. theta energy: -96.632 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -1376.675900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.675900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.075900 (E_RNA) where: Base-Base interactions energy: -792.538 where: short stacking energy: -310.984 Base-Backbone interact. energy: 1.441 local terms energy: -329.979109 where: bonds (distance) C4'-P energy: -49.965 bonds (distance) P-C4' energy: -63.370 flat angles C4'-P-C4' energy: -79.757 flat angles P-C4'-P energy: -53.348 tors. eta vs tors. theta energy: -83.540 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -1338.743673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.743673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.543673 (E_RNA) where: Base-Base interactions energy: -765.534 where: short stacking energy: -318.791 Base-Backbone interact. energy: 2.592 local terms energy: -316.602295 where: bonds (distance) C4'-P energy: -47.301 bonds (distance) P-C4' energy: -52.045 flat angles C4'-P-C4' energy: -72.190 flat angles P-C4'-P energy: -48.072 tors. eta vs tors. theta energy: -96.994 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -1316.272120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.272120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.472120 (E_RNA) where: Base-Base interactions energy: -756.871 where: short stacking energy: -303.237 Base-Backbone interact. energy: -0.806 local terms energy: -304.794564 where: bonds (distance) C4'-P energy: -51.349 bonds (distance) P-C4' energy: -48.143 flat angles C4'-P-C4' energy: -66.557 flat angles P-C4'-P energy: -44.492 tors. eta vs tors. theta energy: -94.253 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -1302.497507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.497507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.697507 (E_RNA) where: Base-Base interactions energy: -743.328 where: short stacking energy: -296.593 Base-Backbone interact. energy: 1.046 local terms energy: -306.416108 where: bonds (distance) C4'-P energy: -54.912 bonds (distance) P-C4' energy: -67.152 flat angles C4'-P-C4' energy: -69.653 flat angles P-C4'-P energy: -32.107 tors. eta vs tors. theta energy: -82.592 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -1251.717196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.717196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.517196 (E_RNA) where: Base-Base interactions energy: -695.398 where: short stacking energy: -267.075 Base-Backbone interact. energy: -0.772 local terms energy: -296.347246 where: bonds (distance) C4'-P energy: -51.106 bonds (distance) P-C4' energy: -57.778 flat angles C4'-P-C4' energy: -63.460 flat angles P-C4'-P energy: -45.590 tors. eta vs tors. theta energy: -78.413 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1521.619254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.619254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.419254 (E_RNA) where: Base-Base interactions energy: -876.076 where: short stacking energy: -354.478 Base-Backbone interact. energy: -1.784 local terms energy: -384.559023 where: bonds (distance) C4'-P energy: -68.295 bonds (distance) P-C4' energy: -70.065 flat angles C4'-P-C4' energy: -81.829 flat angles P-C4'-P energy: -57.534 tors. eta vs tors. theta energy: -106.836 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1501.521671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.521671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.121671 (E_RNA) where: Base-Base interactions energy: -872.444 where: short stacking energy: -360.439 Base-Backbone interact. energy: 0.255 local terms energy: -371.932580 where: bonds (distance) C4'-P energy: -63.232 bonds (distance) P-C4' energy: -69.536 flat angles C4'-P-C4' energy: -70.497 flat angles P-C4'-P energy: -57.613 tors. eta vs tors. theta energy: -111.055 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -1462.055732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.055732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.655732 (E_RNA) where: Base-Base interactions energy: -832.845 where: short stacking energy: -352.411 Base-Backbone interact. energy: -0.835 local terms energy: -370.976229 where: bonds (distance) C4'-P energy: -72.528 bonds (distance) P-C4' energy: -60.326 flat angles C4'-P-C4' energy: -81.198 flat angles P-C4'-P energy: -52.680 tors. eta vs tors. theta energy: -104.244 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -1424.398346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.398346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.798346 (E_RNA) where: Base-Base interactions energy: -810.572 where: short stacking energy: -338.232 Base-Backbone interact. energy: -2.853 local terms energy: -355.373508 where: bonds (distance) C4'-P energy: -66.407 bonds (distance) P-C4' energy: -58.077 flat angles C4'-P-C4' energy: -71.274 flat angles P-C4'-P energy: -51.064 tors. eta vs tors. theta energy: -108.551 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -1395.757347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.757347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.157347 (E_RNA) where: Base-Base interactions energy: -808.332 where: short stacking energy: -336.168 Base-Backbone interact. energy: -1.030 local terms energy: -330.794749 where: bonds (distance) C4'-P energy: -56.854 bonds (distance) P-C4' energy: -52.921 flat angles C4'-P-C4' energy: -73.811 flat angles P-C4'-P energy: -47.222 tors. eta vs tors. theta energy: -99.986 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -1354.513737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.513737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.513737 (E_RNA) where: Base-Base interactions energy: -771.310 where: short stacking energy: -316.651 Base-Backbone interact. energy: -1.168 local terms energy: -330.035795 where: bonds (distance) C4'-P energy: -55.522 bonds (distance) P-C4' energy: -62.320 flat angles C4'-P-C4' energy: -69.263 flat angles P-C4'-P energy: -46.459 tors. eta vs tors. theta energy: -96.471 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -1335.187528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.187528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.787528 (E_RNA) where: Base-Base interactions energy: -758.939 where: short stacking energy: -311.770 Base-Backbone interact. energy: -1.585 local terms energy: -317.263612 where: bonds (distance) C4'-P energy: -54.719 bonds (distance) P-C4' energy: -56.668 flat angles C4'-P-C4' energy: -64.885 flat angles P-C4'-P energy: -49.515 tors. eta vs tors. theta energy: -91.476 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -1340.096220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.096220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.496220 (E_RNA) where: Base-Base interactions energy: -774.243 where: short stacking energy: -298.525 Base-Backbone interact. energy: 0.058 local terms energy: -310.311487 where: bonds (distance) C4'-P energy: -57.317 bonds (distance) P-C4' energy: -54.185 flat angles C4'-P-C4' energy: -57.372 flat angles P-C4'-P energy: -44.843 tors. eta vs tors. theta energy: -96.595 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -1305.572651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.572651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.972651 (E_RNA) where: Base-Base interactions energy: -744.609 where: short stacking energy: -305.881 Base-Backbone interact. energy: -0.405 local terms energy: -304.958684 where: bonds (distance) C4'-P energy: -61.701 bonds (distance) P-C4' energy: -48.126 flat angles C4'-P-C4' energy: -56.127 flat angles P-C4'-P energy: -46.180 tors. eta vs tors. theta energy: -92.824 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -1272.761822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.761822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.561822 (E_RNA) where: Base-Base interactions energy: -729.427 where: short stacking energy: -283.865 Base-Backbone interact. energy: -1.787 local terms energy: -291.347850 where: bonds (distance) C4'-P energy: -48.985 bonds (distance) P-C4' energy: -56.550 flat angles C4'-P-C4' energy: -71.184 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -85.362 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1532.580619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.580619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.780619 (E_RNA) where: Base-Base interactions energy: -898.872 where: short stacking energy: -370.999 Base-Backbone interact. energy: -1.380 local terms energy: -378.528675 where: bonds (distance) C4'-P energy: -70.703 bonds (distance) P-C4' energy: -66.521 flat angles C4'-P-C4' energy: -77.971 flat angles P-C4'-P energy: -53.023 tors. eta vs tors. theta energy: -110.311 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1494.977060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.977060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.777060 (E_RNA) where: Base-Base interactions energy: -862.794 where: short stacking energy: -346.845 Base-Backbone interact. energy: 2.208 local terms energy: -375.191549 where: bonds (distance) C4'-P energy: -67.995 bonds (distance) P-C4' energy: -70.700 flat angles C4'-P-C4' energy: -75.223 flat angles P-C4'-P energy: -55.334 tors. eta vs tors. theta energy: -105.939 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -1468.099464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.099464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.099464 (E_RNA) where: Base-Base interactions energy: -854.787 where: short stacking energy: -359.198 Base-Backbone interact. energy: -0.702 local terms energy: -360.610906 where: bonds (distance) C4'-P energy: -62.790 bonds (distance) P-C4' energy: -58.803 flat angles C4'-P-C4' energy: -77.057 flat angles P-C4'-P energy: -54.199 tors. eta vs tors. theta energy: -107.763 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -1435.378373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.378373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.578373 (E_RNA) where: Base-Base interactions energy: -826.554 where: short stacking energy: -346.874 Base-Backbone interact. energy: -1.081 local terms energy: -353.943161 where: bonds (distance) C4'-P energy: -58.988 bonds (distance) P-C4' energy: -62.245 flat angles C4'-P-C4' energy: -78.861 flat angles P-C4'-P energy: -51.142 tors. eta vs tors. theta energy: -102.707 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -1414.484791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.484791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.884791 (E_RNA) where: Base-Base interactions energy: -805.607 where: short stacking energy: -328.375 Base-Backbone interact. energy: -0.684 local terms energy: -352.594018 where: bonds (distance) C4'-P energy: -65.105 bonds (distance) P-C4' energy: -64.368 flat angles C4'-P-C4' energy: -71.927 flat angles P-C4'-P energy: -49.994 tors. eta vs tors. theta energy: -101.200 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -1376.504081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.504081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.504081 (E_RNA) where: Base-Base interactions energy: -794.065 where: short stacking energy: -320.883 Base-Backbone interact. energy: -1.621 local terms energy: -328.818479 where: bonds (distance) C4'-P energy: -58.298 bonds (distance) P-C4' energy: -59.475 flat angles C4'-P-C4' energy: -67.771 flat angles P-C4'-P energy: -45.688 tors. eta vs tors. theta energy: -97.587 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -1358.775426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.775426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.975426 (E_RNA) where: Base-Base interactions energy: -790.280 where: short stacking energy: -315.434 Base-Backbone interact. energy: -0.492 local terms energy: -323.202888 where: bonds (distance) C4'-P energy: -62.542 bonds (distance) P-C4' energy: -50.244 flat angles C4'-P-C4' energy: -69.387 flat angles P-C4'-P energy: -50.128 tors. eta vs tors. theta energy: -90.903 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -1326.380218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.380218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.580218 (E_RNA) where: Base-Base interactions energy: -769.641 where: short stacking energy: -302.348 Base-Backbone interact. energy: -1.085 local terms energy: -301.853665 where: bonds (distance) C4'-P energy: -44.603 bonds (distance) P-C4' energy: -55.133 flat angles C4'-P-C4' energy: -73.759 flat angles P-C4'-P energy: -34.223 tors. eta vs tors. theta energy: -94.136 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -1300.787508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.787508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.387508 (E_RNA) where: Base-Base interactions energy: -742.459 where: short stacking energy: -310.493 Base-Backbone interact. energy: 1.641 local terms energy: -302.569245 where: bonds (distance) C4'-P energy: -60.098 bonds (distance) P-C4' energy: -37.476 flat angles C4'-P-C4' energy: -72.872 flat angles P-C4'-P energy: -37.100 tors. eta vs tors. theta energy: -95.023 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -1218.347017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.347017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.347017 (E_RNA) where: Base-Base interactions energy: -701.139 where: short stacking energy: -267.323 Base-Backbone interact. energy: -2.830 local terms energy: -262.377994 where: bonds (distance) C4'-P energy: -44.556 bonds (distance) P-C4' energy: -53.465 flat angles C4'-P-C4' energy: -57.407 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -80.902 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1514.837917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.837917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.237917 (E_RNA) where: Base-Base interactions energy: -878.305 where: short stacking energy: -385.397 Base-Backbone interact. energy: 1.025 local terms energy: -381.957398 where: bonds (distance) C4'-P energy: -73.966 bonds (distance) P-C4' energy: -58.299 flat angles C4'-P-C4' energy: -79.252 flat angles P-C4'-P energy: -51.298 tors. eta vs tors. theta energy: -119.142 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1490.596911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.596911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.996911 (E_RNA) where: Base-Base interactions energy: -854.506 where: short stacking energy: -355.581 Base-Backbone interact. energy: -1.565 local terms energy: -378.925186 where: bonds (distance) C4'-P energy: -75.957 bonds (distance) P-C4' energy: -59.412 flat angles C4'-P-C4' energy: -84.095 flat angles P-C4'-P energy: -51.428 tors. eta vs tors. theta energy: -108.033 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -1450.052613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.052613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.652613 (E_RNA) where: Base-Base interactions energy: -826.510 where: short stacking energy: -355.890 Base-Backbone interact. energy: -1.132 local terms energy: -365.011084 where: bonds (distance) C4'-P energy: -61.993 bonds (distance) P-C4' energy: -68.989 flat angles C4'-P-C4' energy: -72.984 flat angles P-C4'-P energy: -55.375 tors. eta vs tors. theta energy: -105.671 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -1433.101092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.101092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.701092 (E_RNA) where: Base-Base interactions energy: -832.288 where: short stacking energy: -333.407 Base-Backbone interact. energy: -2.938 local terms energy: -340.475158 where: bonds (distance) C4'-P energy: -54.582 bonds (distance) P-C4' energy: -56.254 flat angles C4'-P-C4' energy: -86.202 flat angles P-C4'-P energy: -50.859 tors. eta vs tors. theta energy: -92.578 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -1399.525871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.525871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.925871 (E_RNA) where: Base-Base interactions energy: -818.010 where: short stacking energy: -315.437 Base-Backbone interact. energy: 0.602 local terms energy: -326.518153 where: bonds (distance) C4'-P energy: -52.791 bonds (distance) P-C4' energy: -63.475 flat angles C4'-P-C4' energy: -68.576 flat angles P-C4'-P energy: -41.742 tors. eta vs tors. theta energy: -99.935 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -1399.340374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.340374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.140374 (E_RNA) where: Base-Base interactions energy: -792.019 where: short stacking energy: -323.205 Base-Backbone interact. energy: -0.108 local terms energy: -357.014222 where: bonds (distance) C4'-P energy: -53.757 bonds (distance) P-C4' energy: -68.645 flat angles C4'-P-C4' energy: -79.550 flat angles P-C4'-P energy: -52.733 tors. eta vs tors. theta energy: -102.329 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -1355.270545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.270545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.470545 (E_RNA) where: Base-Base interactions energy: -759.885 where: short stacking energy: -323.516 Base-Backbone interact. energy: -1.199 local terms energy: -340.387041 where: bonds (distance) C4'-P energy: -60.596 bonds (distance) P-C4' energy: -59.185 flat angles C4'-P-C4' energy: -74.097 flat angles P-C4'-P energy: -49.808 tors. eta vs tors. theta energy: -96.701 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -1335.074020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.074020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.874020 (E_RNA) where: Base-Base interactions energy: -771.401 where: short stacking energy: -305.575 Base-Backbone interact. energy: 0.507 local terms energy: -313.980132 where: bonds (distance) C4'-P energy: -59.488 bonds (distance) P-C4' energy: -45.992 flat angles C4'-P-C4' energy: -67.849 flat angles P-C4'-P energy: -44.563 tors. eta vs tors. theta energy: -96.089 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -1312.687415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.687415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.887415 (E_RNA) where: Base-Base interactions energy: -739.263 where: short stacking energy: -296.392 Base-Backbone interact. energy: -0.373 local terms energy: -319.251002 where: bonds (distance) C4'-P energy: -73.173 bonds (distance) P-C4' energy: -48.521 flat angles C4'-P-C4' energy: -63.391 flat angles P-C4'-P energy: -43.539 tors. eta vs tors. theta energy: -90.626 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -1240.970611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.970611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.970611 (E_RNA) where: Base-Base interactions energy: -718.069 where: short stacking energy: -280.538 Base-Backbone interact. energy: 1.170 local terms energy: -272.072185 where: bonds (distance) C4'-P energy: -49.494 bonds (distance) P-C4' energy: -55.088 flat angles C4'-P-C4' energy: -66.536 flat angles P-C4'-P energy: -35.063 tors. eta vs tors. theta energy: -65.891 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1523.200168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.200168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.400168 (E_RNA) where: Base-Base interactions energy: -898.077 where: short stacking energy: -366.390 Base-Backbone interact. energy: -0.833 local terms energy: -370.491041 where: bonds (distance) C4'-P energy: -59.247 bonds (distance) P-C4' energy: -66.248 flat angles C4'-P-C4' energy: -80.389 flat angles P-C4'-P energy: -57.389 tors. eta vs tors. theta energy: -107.218 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1494.151321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.151321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.551321 (E_RNA) where: Base-Base interactions energy: -875.162 where: short stacking energy: -345.581 Base-Backbone interact. energy: -2.011 local terms energy: -361.379067 where: bonds (distance) C4'-P energy: -62.471 bonds (distance) P-C4' energy: -70.081 flat angles C4'-P-C4' energy: -80.092 flat angles P-C4'-P energy: -45.788 tors. eta vs tors. theta energy: -102.947 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -1457.912893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.912893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.112893 (E_RNA) where: Base-Base interactions energy: -847.731 where: short stacking energy: -355.329 Base-Backbone interact. energy: -1.370 local terms energy: -355.012154 where: bonds (distance) C4'-P energy: -56.870 bonds (distance) P-C4' energy: -66.007 flat angles C4'-P-C4' energy: -77.142 flat angles P-C4'-P energy: -49.391 tors. eta vs tors. theta energy: -105.602 Dist. restrs. and SS energy: -253.800 (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: 243 Temperature: 1.050000 Total energy: -1451.515342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.515342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.515342 (E_RNA) where: Base-Base interactions energy: -838.231 where: short stacking energy: -354.584 Base-Backbone interact. energy: -2.570 local terms energy: -358.713939 where: bonds (distance) C4'-P energy: -54.465 bonds (distance) P-C4' energy: -61.177 flat angles C4'-P-C4' energy: -75.523 flat angles P-C4'-P energy: -55.010 tors. eta vs tors. theta energy: -112.540 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -1384.813497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.813497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.413497 (E_RNA) where: Base-Base interactions energy: -809.682 where: short stacking energy: -328.012 Base-Backbone interact. energy: 3.029 local terms energy: -320.759900 where: bonds (distance) C4'-P energy: -52.433 bonds (distance) P-C4' energy: -53.767 flat angles C4'-P-C4' energy: -72.245 flat angles P-C4'-P energy: -44.230 tors. eta vs tors. theta energy: -98.084 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -1393.929834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.929834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.329834 (E_RNA) where: Base-Base interactions energy: -809.906 where: short stacking energy: -323.741 Base-Backbone interact. energy: -2.074 local terms energy: -326.349989 where: bonds (distance) C4'-P energy: -66.004 bonds (distance) P-C4' energy: -56.770 flat angles C4'-P-C4' energy: -63.532 flat angles P-C4'-P energy: -40.272 tors. eta vs tors. theta energy: -99.772 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -1342.796187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.796187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.196187 (E_RNA) where: Base-Base interactions energy: -768.969 where: short stacking energy: -308.521 Base-Backbone interact. energy: -0.971 local terms energy: -317.255702 where: bonds (distance) C4'-P energy: -57.222 bonds (distance) P-C4' energy: -60.921 flat angles C4'-P-C4' energy: -58.642 flat angles P-C4'-P energy: -42.454 tors. eta vs tors. theta energy: -98.016 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -1311.051682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.051682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.251682 (E_RNA) where: Base-Base interactions energy: -760.296 where: short stacking energy: -299.052 Base-Backbone interact. energy: -0.183 local terms energy: -305.772267 where: bonds (distance) C4'-P energy: -53.158 bonds (distance) P-C4' energy: -56.633 flat angles C4'-P-C4' energy: -60.812 flat angles P-C4'-P energy: -40.520 tors. eta vs tors. theta energy: -94.649 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -1293.428681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.428681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.428681 (E_RNA) where: Base-Base interactions energy: -725.815 where: short stacking energy: -296.146 Base-Backbone interact. energy: -1.854 local terms energy: -313.759445 where: bonds (distance) C4'-P energy: -65.277 bonds (distance) P-C4' energy: -71.386 flat angles C4'-P-C4' energy: -62.493 flat angles P-C4'-P energy: -31.098 tors. eta vs tors. theta energy: -83.505 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -1234.592550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.592550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.192550 (E_RNA) where: Base-Base interactions energy: -695.483 where: short stacking energy: -279.907 Base-Backbone interact. energy: 7.141 local terms energy: -297.850390 where: bonds (distance) C4'-P energy: -59.336 bonds (distance) P-C4' energy: -58.017 flat angles C4'-P-C4' energy: -66.029 flat angles P-C4'-P energy: -42.381 tors. eta vs tors. theta energy: -72.088 Dist. restrs. and SS energy: -248.400 (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: 3 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1541.674687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.674687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.074687 (E_RNA) where: Base-Base interactions energy: -904.946 where: short stacking energy: -379.398 Base-Backbone interact. energy: -2.225 local terms energy: -378.903426 where: bonds (distance) C4'-P energy: -67.312 bonds (distance) P-C4' energy: -68.572 flat angles C4'-P-C4' energy: -78.689 flat angles P-C4'-P energy: -53.657 tors. eta vs tors. theta energy: -110.674 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1489.936074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.936074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.536074 (E_RNA) where: Base-Base interactions energy: -869.030 where: short stacking energy: -356.500 Base-Backbone interact. energy: -1.481 local terms energy: -362.024281 where: bonds (distance) C4'-P energy: -60.912 bonds (distance) P-C4' energy: -68.982 flat angles C4'-P-C4' energy: -76.735 flat angles P-C4'-P energy: -50.926 tors. eta vs tors. theta energy: -104.468 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -1468.913821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.913821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.513821 (E_RNA) where: Base-Base interactions energy: -822.190 where: short stacking energy: -354.385 Base-Backbone interact. energy: -0.338 local terms energy: -388.986614 where: bonds (distance) C4'-P energy: -79.674 bonds (distance) P-C4' energy: -67.600 flat angles C4'-P-C4' energy: -78.395 flat angles P-C4'-P energy: -53.061 tors. eta vs tors. theta energy: -110.257 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -1409.239931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.239931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.439931 (E_RNA) where: Base-Base interactions energy: -804.586 where: short stacking energy: -331.214 Base-Backbone interact. energy: -1.493 local terms energy: -349.361111 where: bonds (distance) C4'-P energy: -60.670 bonds (distance) P-C4' energy: -70.468 flat angles C4'-P-C4' energy: -72.089 flat angles P-C4'-P energy: -50.836 tors. eta vs tors. theta energy: -95.299 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -1399.722847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.722847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.322847 (E_RNA) where: Base-Base interactions energy: -802.567 where: short stacking energy: -322.206 Base-Backbone interact. energy: -0.358 local terms energy: -339.397326 where: bonds (distance) C4'-P energy: -61.554 bonds (distance) P-C4' energy: -62.571 flat angles C4'-P-C4' energy: -67.542 flat angles P-C4'-P energy: -52.393 tors. eta vs tors. theta energy: -95.337 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -1430.055494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.055494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.255494 (E_RNA) where: Base-Base interactions energy: -826.847 where: short stacking energy: -332.381 Base-Backbone interact. energy: -2.589 local terms energy: -346.820098 where: bonds (distance) C4'-P energy: -57.623 bonds (distance) P-C4' energy: -65.669 flat angles C4'-P-C4' energy: -75.198 flat angles P-C4'-P energy: -45.578 tors. eta vs tors. theta energy: -102.751 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -1348.300298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.300298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.700298 (E_RNA) where: Base-Base interactions energy: -795.391 where: short stacking energy: -333.191 Base-Backbone interact. energy: -1.589 local terms energy: -295.721032 where: bonds (distance) C4'-P energy: -42.149 bonds (distance) P-C4' energy: -50.991 flat angles C4'-P-C4' energy: -68.033 flat angles P-C4'-P energy: -44.442 tors. eta vs tors. theta energy: -90.105 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -1326.623521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.623521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.023521 (E_RNA) where: Base-Base interactions energy: -764.830 where: short stacking energy: -312.878 Base-Backbone interact. energy: 1.932 local terms energy: -308.125002 where: bonds (distance) C4'-P energy: -61.672 bonds (distance) P-C4' energy: -52.966 flat angles C4'-P-C4' energy: -62.827 flat angles P-C4'-P energy: -31.903 tors. eta vs tors. theta energy: -98.757 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -1304.963042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.963042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.963042 (E_RNA) where: Base-Base interactions energy: -748.161 where: short stacking energy: -290.318 Base-Backbone interact. energy: -0.592 local terms energy: -304.209368 where: bonds (distance) C4'-P energy: -47.105 bonds (distance) P-C4' energy: -53.120 flat angles C4'-P-C4' energy: -64.597 flat angles P-C4'-P energy: -50.603 tors. eta vs tors. theta energy: -88.784 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -1204.941800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.941800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.941800 (E_RNA) where: Base-Base interactions energy: -680.849 where: short stacking energy: -268.660 Base-Backbone interact. energy: 0.026 local terms energy: -272.118523 where: bonds (distance) C4'-P energy: -47.778 bonds (distance) P-C4' energy: -50.493 flat angles C4'-P-C4' energy: -53.831 flat angles P-C4'-P energy: -45.386 tors. eta vs tors. theta energy: -74.631 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1527.527455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.527455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.727455 (E_RNA) where: Base-Base interactions energy: -884.682 where: short stacking energy: -363.592 Base-Backbone interact. energy: 2.257 local terms energy: -391.302027 where: bonds (distance) C4'-P energy: -82.366 bonds (distance) P-C4' energy: -64.270 flat angles C4'-P-C4' energy: -76.748 flat angles P-C4'-P energy: -56.461 tors. eta vs tors. theta energy: -111.457 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -1479.854639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.854639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.654639 (E_RNA) where: Base-Base interactions energy: -871.221 where: short stacking energy: -372.875 Base-Backbone interact. energy: -1.803 local terms energy: -356.630136 where: bonds (distance) C4'-P energy: -61.568 bonds (distance) P-C4' energy: -65.612 flat angles C4'-P-C4' energy: -72.923 flat angles P-C4'-P energy: -56.165 tors. eta vs tors. theta energy: -100.362 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -1451.664713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.664713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.864713 (E_RNA) where: Base-Base interactions energy: -875.340 where: short stacking energy: -339.565 Base-Backbone interact. energy: -0.658 local terms energy: -321.867570 where: bonds (distance) C4'-P energy: -58.480 bonds (distance) P-C4' energy: -48.230 flat angles C4'-P-C4' energy: -66.158 flat angles P-C4'-P energy: -56.649 tors. eta vs tors. theta energy: -92.351 Dist. restrs. and SS energy: -253.800 (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: 245 Temperature: 1.050000 Total energy: -1437.678572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.678572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.878572 (E_RNA) where: Base-Base interactions energy: -837.335 where: short stacking energy: -334.886 Base-Backbone interact. energy: -0.548 local terms energy: -345.995339 where: bonds (distance) C4'-P energy: -67.303 bonds (distance) P-C4' energy: -58.448 flat angles C4'-P-C4' energy: -73.485 flat angles P-C4'-P energy: -52.173 tors. eta vs tors. theta energy: -94.586 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -1395.261082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.261082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.061082 (E_RNA) where: Base-Base interactions energy: -794.395 where: short stacking energy: -339.617 Base-Backbone interact. energy: -3.237 local terms energy: -338.429169 where: bonds (distance) C4'-P energy: -64.750 bonds (distance) P-C4' energy: -49.917 flat angles C4'-P-C4' energy: -76.444 flat angles P-C4'-P energy: -47.591 tors. eta vs tors. theta energy: -99.728 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -1414.984925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.984925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.984925 (E_RNA) where: Base-Base interactions energy: -809.797 where: short stacking energy: -337.894 Base-Backbone interact. energy: -1.858 local terms energy: -351.329986 where: bonds (distance) C4'-P energy: -66.648 bonds (distance) P-C4' energy: -59.923 flat angles C4'-P-C4' energy: -74.663 flat angles P-C4'-P energy: -43.091 tors. eta vs tors. theta energy: -107.006 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -1340.969890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.969890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.569890 (E_RNA) where: Base-Base interactions energy: -794.047 where: short stacking energy: -325.332 Base-Backbone interact. energy: -0.632 local terms energy: -297.891751 where: bonds (distance) C4'-P energy: -55.451 bonds (distance) P-C4' energy: -59.272 flat angles C4'-P-C4' energy: -55.823 flat angles P-C4'-P energy: -35.726 tors. eta vs tors. theta energy: -91.620 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -1307.815147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.815147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.615147 (E_RNA) where: Base-Base interactions energy: -745.774 where: short stacking energy: -302.541 Base-Backbone interact. energy: -0.896 local terms energy: -310.945731 where: bonds (distance) C4'-P energy: -56.791 bonds (distance) P-C4' energy: -60.871 flat angles C4'-P-C4' energy: -61.539 flat angles P-C4'-P energy: -48.264 tors. eta vs tors. theta energy: -83.480 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -1284.401448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.401448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.201448 (E_RNA) where: Base-Base interactions energy: -731.194 where: short stacking energy: -303.696 Base-Backbone interact. energy: -0.973 local terms energy: -293.033766 where: bonds (distance) C4'-P energy: -47.480 bonds (distance) P-C4' energy: -59.554 flat angles C4'-P-C4' energy: -63.376 flat angles P-C4'-P energy: -41.359 tors. eta vs tors. theta energy: -81.265 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -1211.675974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.675974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.875974 (E_RNA) where: Base-Base interactions energy: -667.984 where: short stacking energy: -266.574 Base-Backbone interact. energy: -2.742 local terms energy: -287.149836 where: bonds (distance) C4'-P energy: -60.225 bonds (distance) P-C4' energy: -46.148 flat angles C4'-P-C4' energy: -63.716 flat angles P-C4'-P energy: -42.697 tors. eta vs tors. theta energy: -74.365 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1534.578328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.578328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.578328 (E_RNA) where: Base-Base interactions energy: -885.262 where: short stacking energy: -378.291 Base-Backbone interact. energy: -1.343 local terms energy: -395.973322 where: bonds (distance) C4'-P energy: -74.068 bonds (distance) P-C4' energy: -73.658 flat angles C4'-P-C4' energy: -77.578 flat angles P-C4'-P energy: -53.646 tors. eta vs tors. theta energy: -117.024 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1485.208937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.208937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.808937 (E_RNA) where: Base-Base interactions energy: -868.512 where: short stacking energy: -357.292 Base-Backbone interact. energy: -1.689 local terms energy: -357.607989 where: bonds (distance) C4'-P energy: -68.504 bonds (distance) P-C4' energy: -57.498 flat angles C4'-P-C4' energy: -77.190 flat angles P-C4'-P energy: -50.679 tors. eta vs tors. theta energy: -103.737 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -1429.787721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.787721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.587721 (E_RNA) where: Base-Base interactions energy: -821.968 where: short stacking energy: -334.660 Base-Backbone interact. energy: -2.054 local terms energy: -346.566590 where: bonds (distance) C4'-P energy: -59.751 bonds (distance) P-C4' energy: -59.636 flat angles C4'-P-C4' energy: -78.869 flat angles P-C4'-P energy: -50.863 tors. eta vs tors. theta energy: -97.448 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -1403.251364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.251364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.251364 (E_RNA) where: Base-Base interactions energy: -820.370 where: short stacking energy: -330.206 Base-Backbone interact. energy: -0.694 local terms energy: -330.187960 where: bonds (distance) C4'-P energy: -47.587 bonds (distance) P-C4' energy: -58.529 flat angles C4'-P-C4' energy: -76.823 flat angles P-C4'-P energy: -51.890 tors. eta vs tors. theta energy: -95.359 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -1401.361653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.361653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.761653 (E_RNA) where: Base-Base interactions energy: -785.454 where: short stacking energy: -343.059 Base-Backbone interact. energy: -0.939 local terms energy: -359.368757 where: bonds (distance) C4'-P energy: -60.133 bonds (distance) P-C4' energy: -71.522 flat angles C4'-P-C4' energy: -68.117 flat angles P-C4'-P energy: -54.179 tors. eta vs tors. theta energy: -105.417 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -1391.763447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.763447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.763447 (E_RNA) where: Base-Base interactions energy: -801.308 where: short stacking energy: -318.934 Base-Backbone interact. energy: -0.178 local terms energy: -338.278214 where: bonds (distance) C4'-P energy: -64.355 bonds (distance) P-C4' energy: -61.509 flat angles C4'-P-C4' energy: -67.272 flat angles P-C4'-P energy: -44.359 tors. eta vs tors. theta energy: -100.783 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -1345.999137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.999137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.399137 (E_RNA) where: Base-Base interactions energy: -777.765 where: short stacking energy: -318.732 Base-Backbone interact. energy: -1.073 local terms energy: -311.560915 where: bonds (distance) C4'-P energy: -54.456 bonds (distance) P-C4' energy: -55.659 flat angles C4'-P-C4' energy: -67.702 flat angles P-C4'-P energy: -38.729 tors. eta vs tors. theta energy: -95.016 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -1309.172973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.172973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.172973 (E_RNA) where: Base-Base interactions energy: -741.570 where: short stacking energy: -318.329 Base-Backbone interact. energy: -0.376 local terms energy: -315.226759 where: bonds (distance) C4'-P energy: -61.438 bonds (distance) P-C4' energy: -57.445 flat angles C4'-P-C4' energy: -58.742 flat angles P-C4'-P energy: -49.905 tors. eta vs tors. theta energy: -87.697 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -1225.446826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.446826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.646826 (E_RNA) where: Base-Base interactions energy: -681.887 where: short stacking energy: -272.272 Base-Backbone interact. energy: -2.141 local terms energy: -287.618480 where: bonds (distance) C4'-P energy: -48.631 bonds (distance) P-C4' energy: -60.039 flat angles C4'-P-C4' energy: -66.700 flat angles P-C4'-P energy: -34.664 tors. eta vs tors. theta energy: -77.585 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -1258.254367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.254367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.654367 (E_RNA) where: Base-Base interactions energy: -711.112 where: short stacking energy: -289.737 Base-Backbone interact. energy: -0.486 local terms energy: -291.056525 where: bonds (distance) C4'-P energy: -48.045 bonds (distance) P-C4' energy: -57.093 flat angles C4'-P-C4' energy: -57.963 flat angles P-C4'-P energy: -32.595 tors. eta vs tors. theta energy: -95.360 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1527.801947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.801947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.601947 (E_RNA) where: Base-Base interactions energy: -876.600 where: short stacking energy: -366.836 Base-Backbone interact. energy: 1.641 local terms energy: -393.642684 where: bonds (distance) C4'-P energy: -74.799 bonds (distance) P-C4' energy: -68.294 flat angles C4'-P-C4' energy: -76.508 flat angles P-C4'-P energy: -60.287 tors. eta vs tors. theta energy: -113.755 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1456.040207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.040207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.840207 (E_RNA) where: Base-Base interactions energy: -844.523 where: short stacking energy: -357.898 Base-Backbone interact. energy: -0.779 local terms energy: -351.538270 where: bonds (distance) C4'-P energy: -63.102 bonds (distance) P-C4' energy: -61.430 flat angles C4'-P-C4' energy: -79.007 flat angles P-C4'-P energy: -41.943 tors. eta vs tors. theta energy: -106.057 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -1477.678104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.678104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.878104 (E_RNA) where: Base-Base interactions energy: -854.179 where: short stacking energy: -354.859 Base-Backbone interact. energy: -1.159 local terms energy: -368.540453 where: bonds (distance) C4'-P energy: -63.383 bonds (distance) P-C4' energy: -72.881 flat angles C4'-P-C4' energy: -71.664 flat angles P-C4'-P energy: -48.829 tors. eta vs tors. theta energy: -111.783 Dist. restrs. and SS energy: -253.800 (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: 247 Temperature: 1.050000 Total energy: -1429.479812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.479812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.879812 (E_RNA) where: Base-Base interactions energy: -833.052 where: short stacking energy: -338.185 Base-Backbone interact. energy: 0.084 local terms energy: -340.912252 where: bonds (distance) C4'-P energy: -54.540 bonds (distance) P-C4' energy: -60.737 flat angles C4'-P-C4' energy: -75.657 flat angles P-C4'-P energy: -51.742 tors. eta vs tors. theta energy: -98.236 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -1400.830251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.830251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.030251 (E_RNA) where: Base-Base interactions energy: -808.523 where: short stacking energy: -335.616 Base-Backbone interact. energy: 1.071 local terms energy: -339.578072 where: bonds (distance) C4'-P energy: -56.328 bonds (distance) P-C4' energy: -60.222 flat angles C4'-P-C4' energy: -73.625 flat angles P-C4'-P energy: -44.922 tors. eta vs tors. theta energy: -104.481 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -1398.469617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.469617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.669617 (E_RNA) where: Base-Base interactions energy: -793.615 where: short stacking energy: -306.637 Base-Backbone interact. energy: -1.653 local terms energy: -349.401962 where: bonds (distance) C4'-P energy: -70.074 bonds (distance) P-C4' energy: -57.377 flat angles C4'-P-C4' energy: -71.953 flat angles P-C4'-P energy: -50.742 tors. eta vs tors. theta energy: -99.256 Dist. restrs. and SS energy: -253.800 (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: 247 Temperature: 1.200000 Total energy: -1360.118128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.118128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.118128 (E_RNA) where: Base-Base interactions energy: -783.717 where: short stacking energy: -324.985 Base-Backbone interact. energy: -0.262 local terms energy: -324.139941 where: bonds (distance) C4'-P energy: -62.959 bonds (distance) P-C4' energy: -53.161 flat angles C4'-P-C4' energy: -63.909 flat angles P-C4'-P energy: -47.554 tors. eta vs tors. theta energy: -96.558 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -1265.942979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.942979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.342979 (E_RNA) where: Base-Base interactions energy: -731.751 where: short stacking energy: -291.864 Base-Backbone interact. energy: 0.102 local terms energy: -287.694384 where: bonds (distance) C4'-P energy: -49.513 bonds (distance) P-C4' energy: -47.670 flat angles C4'-P-C4' energy: -64.992 flat angles P-C4'-P energy: -45.401 tors. eta vs tors. theta energy: -80.118 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -1295.234399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.234399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.434399 (E_RNA) where: Base-Base interactions energy: -731.089 where: short stacking energy: -302.202 Base-Backbone interact. energy: -1.227 local terms energy: -309.118740 where: bonds (distance) C4'-P energy: -57.323 bonds (distance) P-C4' energy: -57.217 flat angles C4'-P-C4' energy: -68.589 flat angles P-C4'-P energy: -43.340 tors. eta vs tors. theta energy: -82.650 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -1257.129944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.129944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.129944 (E_RNA) where: Base-Base interactions energy: -717.992 where: short stacking energy: -301.247 Base-Backbone interact. energy: 2.295 local terms energy: -289.433475 where: bonds (distance) C4'-P energy: -46.830 bonds (distance) P-C4' energy: -50.197 flat angles C4'-P-C4' energy: -61.546 flat angles P-C4'-P energy: -40.929 tors. eta vs tors. theta energy: -89.931 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1533.030655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.030655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.830655 (E_RNA) where: Base-Base interactions energy: -872.189 where: short stacking energy: -361.554 Base-Backbone interact. energy: -1.889 local terms energy: -399.753258 where: bonds (distance) C4'-P energy: -73.416 bonds (distance) P-C4' energy: -75.068 flat angles C4'-P-C4' energy: -78.936 flat angles P-C4'-P energy: -58.638 tors. eta vs tors. theta energy: -113.695 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1481.066217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.066217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.466217 (E_RNA) where: Base-Base interactions energy: -859.783 where: short stacking energy: -369.675 Base-Backbone interact. energy: -0.026 local terms energy: -365.657007 where: bonds (distance) C4'-P energy: -55.223 bonds (distance) P-C4' energy: -78.126 flat angles C4'-P-C4' energy: -79.204 flat angles P-C4'-P energy: -46.951 tors. eta vs tors. theta energy: -106.153 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -1474.792834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.792834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.992834 (E_RNA) where: Base-Base interactions energy: -857.711 where: short stacking energy: -363.649 Base-Backbone interact. energy: -1.072 local terms energy: -362.209861 where: bonds (distance) C4'-P energy: -54.312 bonds (distance) P-C4' energy: -70.210 flat angles C4'-P-C4' energy: -75.078 flat angles P-C4'-P energy: -53.643 tors. eta vs tors. theta energy: -108.968 Dist. restrs. and SS energy: -253.800 (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: 248 Temperature: 1.050000 Total energy: -1392.269918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.269918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.469918 (E_RNA) where: Base-Base interactions energy: -804.645 where: short stacking energy: -330.201 Base-Backbone interact. energy: -1.182 local terms energy: -332.642746 where: bonds (distance) C4'-P energy: -57.715 bonds (distance) P-C4' energy: -51.075 flat angles C4'-P-C4' energy: -74.366 flat angles P-C4'-P energy: -49.255 tors. eta vs tors. theta energy: -100.231 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -1399.877719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.877719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.477719 (E_RNA) where: Base-Base interactions energy: -812.720 where: short stacking energy: -318.330 Base-Backbone interact. energy: 1.144 local terms energy: -330.901720 where: bonds (distance) C4'-P energy: -61.090 bonds (distance) P-C4' energy: -53.347 flat angles C4'-P-C4' energy: -77.378 flat angles P-C4'-P energy: -45.984 tors. eta vs tors. theta energy: -93.104 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -1388.336871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.336871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.736871 (E_RNA) where: Base-Base interactions energy: -810.484 where: short stacking energy: -327.338 Base-Backbone interact. energy: -0.590 local terms energy: -321.662493 where: bonds (distance) C4'-P energy: -51.275 bonds (distance) P-C4' energy: -57.178 flat angles C4'-P-C4' energy: -67.562 flat angles P-C4'-P energy: -52.710 tors. eta vs tors. theta energy: -92.938 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -1348.421129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.421129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.421129 (E_RNA) where: Base-Base interactions energy: -770.152 where: short stacking energy: -311.779 Base-Backbone interact. energy: -0.207 local terms energy: -326.061465 where: bonds (distance) C4'-P energy: -71.177 bonds (distance) P-C4' energy: -50.716 flat angles C4'-P-C4' energy: -70.254 flat angles P-C4'-P energy: -39.783 tors. eta vs tors. theta energy: -94.132 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -1273.130855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.130855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.530855 (E_RNA) where: Base-Base interactions energy: -717.875 where: short stacking energy: -304.433 Base-Backbone interact. energy: 0.416 local terms energy: -300.071792 where: bonds (distance) C4'-P energy: -55.907 bonds (distance) P-C4' energy: -53.800 flat angles C4'-P-C4' energy: -67.760 flat angles P-C4'-P energy: -42.613 tors. eta vs tors. theta energy: -79.993 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -1306.103150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.103150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.503150 (E_RNA) where: Base-Base interactions energy: -734.538 where: short stacking energy: -305.198 Base-Backbone interact. energy: -0.344 local terms energy: -315.620805 where: bonds (distance) C4'-P energy: -54.610 bonds (distance) P-C4' energy: -60.903 flat angles C4'-P-C4' energy: -61.661 flat angles P-C4'-P energy: -47.109 tors. eta vs tors. theta energy: -91.337 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -1257.870182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.870182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.270182 (E_RNA) where: Base-Base interactions energy: -712.141 where: short stacking energy: -304.457 Base-Backbone interact. energy: -0.943 local terms energy: -289.185589 where: bonds (distance) C4'-P energy: -40.244 bonds (distance) P-C4' energy: -57.869 flat angles C4'-P-C4' energy: -63.934 flat angles P-C4'-P energy: -37.881 tors. eta vs tors. theta energy: -89.258 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1534.019329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.019329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.619329 (E_RNA) where: Base-Base interactions energy: -886.532 where: short stacking energy: -359.302 Base-Backbone interact. energy: -0.610 local terms energy: -389.477140 where: bonds (distance) C4'-P energy: -64.289 bonds (distance) P-C4' energy: -73.174 flat angles C4'-P-C4' energy: -82.026 flat angles P-C4'-P energy: -58.712 tors. eta vs tors. theta energy: -111.276 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1478.311303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.311303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.711303 (E_RNA) where: Base-Base interactions energy: -841.912 where: short stacking energy: -368.582 Base-Backbone interact. energy: -1.332 local terms energy: -379.466936 where: bonds (distance) C4'-P energy: -70.545 bonds (distance) P-C4' energy: -64.902 flat angles C4'-P-C4' energy: -82.666 flat angles P-C4'-P energy: -55.537 tors. eta vs tors. theta energy: -105.817 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -1476.362905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.362905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.962905 (E_RNA) where: Base-Base interactions energy: -863.170 where: short stacking energy: -356.177 Base-Backbone interact. energy: 0.364 local terms energy: -356.156381 where: bonds (distance) C4'-P energy: -66.864 bonds (distance) P-C4' energy: -62.887 flat angles C4'-P-C4' energy: -71.120 flat angles P-C4'-P energy: -49.312 tors. eta vs tors. theta energy: -105.974 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -1412.250671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.250671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.450671 (E_RNA) where: Base-Base interactions energy: -836.481 where: short stacking energy: -336.185 Base-Backbone interact. energy: -1.995 local terms energy: -319.974407 where: bonds (distance) C4'-P energy: -52.887 bonds (distance) P-C4' energy: -55.025 flat angles C4'-P-C4' energy: -66.367 flat angles P-C4'-P energy: -47.311 tors. eta vs tors. theta energy: -98.384 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -1380.373611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.373611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.373611 (E_RNA) where: Base-Base interactions energy: -801.204 where: short stacking energy: -312.135 Base-Backbone interact. energy: -0.205 local terms energy: -326.964391 where: bonds (distance) C4'-P energy: -53.360 bonds (distance) P-C4' energy: -66.148 flat angles C4'-P-C4' energy: -73.925 flat angles P-C4'-P energy: -52.613 tors. eta vs tors. theta energy: -80.919 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -1393.464023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.464023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.864023 (E_RNA) where: Base-Base interactions energy: -800.778 where: short stacking energy: -335.069 Base-Backbone interact. energy: -1.461 local terms energy: -344.624584 where: bonds (distance) C4'-P energy: -57.460 bonds (distance) P-C4' energy: -59.929 flat angles C4'-P-C4' energy: -80.062 flat angles P-C4'-P energy: -47.389 tors. eta vs tors. theta energy: -99.784 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -1356.337832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.337832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.137832 (E_RNA) where: Base-Base interactions energy: -772.332 where: short stacking energy: -315.660 Base-Backbone interact. energy: 1.421 local terms energy: -326.226834 where: bonds (distance) C4'-P energy: -60.562 bonds (distance) P-C4' energy: -62.392 flat angles C4'-P-C4' energy: -66.236 flat angles P-C4'-P energy: -41.060 tors. eta vs tors. theta energy: -95.978 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -1308.082296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.082296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.482296 (E_RNA) where: Base-Base interactions energy: -736.665 where: short stacking energy: -312.721 Base-Backbone interact. energy: -0.835 local terms energy: -323.982572 where: bonds (distance) C4'-P energy: -57.081 bonds (distance) P-C4' energy: -56.950 flat angles C4'-P-C4' energy: -66.948 flat angles P-C4'-P energy: -50.495 tors. eta vs tors. theta energy: -92.508 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -1246.509008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.509008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.309008 (E_RNA) where: Base-Base interactions energy: -702.196 where: short stacking energy: -267.369 Base-Backbone interact. energy: 0.839 local terms energy: -294.951874 where: bonds (distance) C4'-P energy: -51.782 bonds (distance) P-C4' energy: -54.606 flat angles C4'-P-C4' energy: -66.161 flat angles P-C4'-P energy: -45.406 tors. eta vs tors. theta energy: -76.996 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -1233.119731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.119731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.319731 (E_RNA) where: Base-Base interactions energy: -724.078 where: short stacking energy: -284.895 Base-Backbone interact. energy: -0.338 local terms energy: -254.903418 where: bonds (distance) C4'-P energy: -36.190 bonds (distance) P-C4' energy: -55.037 flat angles C4'-P-C4' energy: -59.727 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -83.172 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1525.671870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.671870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.071870 (E_RNA) where: Base-Base interactions energy: -891.900 where: short stacking energy: -356.719 Base-Backbone interact. energy: 0.990 local terms energy: -379.162570 where: bonds (distance) C4'-P energy: -70.718 bonds (distance) P-C4' energy: -68.253 flat angles C4'-P-C4' energy: -81.489 flat angles P-C4'-P energy: -51.387 tors. eta vs tors. theta energy: -107.316 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1459.817592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.817592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.217592 (E_RNA) where: Base-Base interactions energy: -837.806 where: short stacking energy: -365.884 Base-Backbone interact. energy: 0.740 local terms energy: -367.151916 where: bonds (distance) C4'-P energy: -63.362 bonds (distance) P-C4' energy: -69.844 flat angles C4'-P-C4' energy: -73.716 flat angles P-C4'-P energy: -49.664 tors. eta vs tors. theta energy: -110.566 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -1462.208677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.208677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.008677 (E_RNA) where: Base-Base interactions energy: -849.306 where: short stacking energy: -358.739 Base-Backbone interact. energy: -0.260 local terms energy: -353.442400 where: bonds (distance) C4'-P energy: -56.039 bonds (distance) P-C4' energy: -60.990 flat angles C4'-P-C4' energy: -80.063 flat angles P-C4'-P energy: -48.346 tors. eta vs tors. theta energy: -108.005 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -1448.698391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.698391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.298391 (E_RNA) where: Base-Base interactions energy: -861.889 where: short stacking energy: -352.393 Base-Backbone interact. energy: -1.216 local terms energy: -337.193402 where: bonds (distance) C4'-P energy: -64.860 bonds (distance) P-C4' energy: -52.118 flat angles C4'-P-C4' energy: -65.845 flat angles P-C4'-P energy: -45.446 tors. eta vs tors. theta energy: -108.924 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -1447.920581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.920581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.320581 (E_RNA) where: Base-Base interactions energy: -838.167 where: short stacking energy: -353.019 Base-Backbone interact. energy: -1.176 local terms energy: -352.977023 where: bonds (distance) C4'-P energy: -60.440 bonds (distance) P-C4' energy: -61.111 flat angles C4'-P-C4' energy: -74.427 flat angles P-C4'-P energy: -47.144 tors. eta vs tors. theta energy: -109.855 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -1377.645683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.645683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.445683 (E_RNA) where: Base-Base interactions energy: -787.279 where: short stacking energy: -323.280 Base-Backbone interact. energy: -0.604 local terms energy: -330.562376 where: bonds (distance) C4'-P energy: -55.507 bonds (distance) P-C4' energy: -52.657 flat angles C4'-P-C4' energy: -72.158 flat angles P-C4'-P energy: -46.246 tors. eta vs tors. theta energy: -103.994 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -1325.309069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.309069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.109069 (E_RNA) where: Base-Base interactions energy: -779.544 where: short stacking energy: -326.303 Base-Backbone interact. energy: -0.814 local terms energy: -294.751608 where: bonds (distance) C4'-P energy: -49.552 bonds (distance) P-C4' energy: -47.445 flat angles C4'-P-C4' energy: -66.291 flat angles P-C4'-P energy: -38.651 tors. eta vs tors. theta energy: -92.813 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -1314.908708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.908708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.508708 (E_RNA) where: Base-Base interactions energy: -738.066 where: short stacking energy: -297.701 Base-Backbone interact. energy: 0.009 local terms energy: -319.451713 where: bonds (distance) C4'-P energy: -61.105 bonds (distance) P-C4' energy: -58.283 flat angles C4'-P-C4' energy: -66.093 flat angles P-C4'-P energy: -39.136 tors. eta vs tors. theta energy: -94.833 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -1237.320706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.320706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.720706 (E_RNA) where: Base-Base interactions energy: -694.667 where: short stacking energy: -268.524 Base-Backbone interact. energy: -1.585 local terms energy: -294.468810 where: bonds (distance) C4'-P energy: -68.537 bonds (distance) P-C4' energy: -48.285 flat angles C4'-P-C4' energy: -61.357 flat angles P-C4'-P energy: -37.086 tors. eta vs tors. theta energy: -79.203 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -1233.457195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.457195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.657195 (E_RNA) where: Base-Base interactions energy: -688.733 where: short stacking energy: -269.722 Base-Backbone interact. energy: 0.924 local terms energy: -291.847844 where: bonds (distance) C4'-P energy: -53.553 bonds (distance) P-C4' energy: -47.378 flat angles C4'-P-C4' energy: -64.051 flat angles P-C4'-P energy: -46.188 tors. eta vs tors. theta energy: -80.678 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1520.542459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.542459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.942459 (E_RNA) where: Base-Base interactions energy: -888.035 where: short stacking energy: -354.627 Base-Backbone interact. energy: -0.612 local terms energy: -376.296065 where: bonds (distance) C4'-P energy: -66.321 bonds (distance) P-C4' energy: -72.764 flat angles C4'-P-C4' energy: -73.990 flat angles P-C4'-P energy: -52.054 tors. eta vs tors. theta energy: -111.167 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1477.792847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.792847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.192847 (E_RNA) where: Base-Base interactions energy: -861.600 where: short stacking energy: -346.475 Base-Backbone interact. energy: -2.021 local terms energy: -358.571424 where: bonds (distance) C4'-P energy: -60.728 bonds (distance) P-C4' energy: -71.283 flat angles C4'-P-C4' energy: -74.167 flat angles P-C4'-P energy: -44.616 tors. eta vs tors. theta energy: -107.777 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -1455.180737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.180737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.180737 (E_RNA) where: Base-Base interactions energy: -838.105 where: short stacking energy: -356.745 Base-Backbone interact. energy: -0.277 local terms energy: -364.798054 where: bonds (distance) C4'-P energy: -65.733 bonds (distance) P-C4' energy: -63.024 flat angles C4'-P-C4' energy: -75.091 flat angles P-C4'-P energy: -56.855 tors. eta vs tors. theta energy: -104.094 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -1453.618168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.618168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.018168 (E_RNA) where: Base-Base interactions energy: -837.572 where: short stacking energy: -347.502 Base-Backbone interact. energy: -1.120 local terms energy: -359.325456 where: bonds (distance) C4'-P energy: -66.779 bonds (distance) P-C4' energy: -63.314 flat angles C4'-P-C4' energy: -77.465 flat angles P-C4'-P energy: -44.710 tors. eta vs tors. theta energy: -107.057 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -1414.275028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.275028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.075028 (E_RNA) where: Base-Base interactions energy: -815.476 where: short stacking energy: -343.233 Base-Backbone interact. energy: -0.999 local terms energy: -338.600972 where: bonds (distance) C4'-P energy: -61.090 bonds (distance) P-C4' energy: -59.540 flat angles C4'-P-C4' energy: -75.793 flat angles P-C4'-P energy: -41.317 tors. eta vs tors. theta energy: -100.861 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -1381.627707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.627707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.227707 (E_RNA) where: Base-Base interactions energy: -787.057 where: short stacking energy: -324.615 Base-Backbone interact. energy: 0.408 local terms energy: -337.578845 where: bonds (distance) C4'-P energy: -67.521 bonds (distance) P-C4' energy: -60.044 flat angles C4'-P-C4' energy: -66.182 flat angles P-C4'-P energy: -43.125 tors. eta vs tors. theta energy: -100.708 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -1351.872189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.872189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.272189 (E_RNA) where: Base-Base interactions energy: -777.853 where: short stacking energy: -330.444 Base-Backbone interact. energy: -0.575 local terms energy: -326.844347 where: bonds (distance) C4'-P energy: -63.328 bonds (distance) P-C4' energy: -52.590 flat angles C4'-P-C4' energy: -67.120 flat angles P-C4'-P energy: -39.225 tors. eta vs tors. theta energy: -104.581 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -1265.034576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.034576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.234576 (E_RNA) where: Base-Base interactions energy: -704.526 where: short stacking energy: -281.587 Base-Backbone interact. energy: -0.732 local terms energy: -305.976594 where: bonds (distance) C4'-P energy: -46.076 bonds (distance) P-C4' energy: -55.006 flat angles C4'-P-C4' energy: -73.045 flat angles P-C4'-P energy: -56.449 tors. eta vs tors. theta energy: -75.401 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -1293.317430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.317430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.517430 (E_RNA) where: Base-Base interactions energy: -743.353 where: short stacking energy: -296.294 Base-Backbone interact. energy: -0.423 local terms energy: -295.741370 where: bonds (distance) C4'-P energy: -48.685 bonds (distance) P-C4' energy: -62.435 flat angles C4'-P-C4' energy: -58.554 flat angles P-C4'-P energy: -34.214 tors. eta vs tors. theta energy: -91.853 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -1227.272325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.272325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.072325 (E_RNA) where: Base-Base interactions energy: -700.327 where: short stacking energy: -283.504 Base-Backbone interact. energy: -1.573 local terms energy: -284.171713 where: bonds (distance) C4'-P energy: -50.167 bonds (distance) P-C4' energy: -59.979 flat angles C4'-P-C4' energy: -59.961 flat angles P-C4'-P energy: -37.907 tors. eta vs tors. theta energy: -76.157 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1511.267898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.267898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.067898 (E_RNA) where: Base-Base interactions energy: -875.473 where: short stacking energy: -358.535 Base-Backbone interact. energy: -2.002 local terms energy: -374.593576 where: bonds (distance) C4'-P energy: -64.492 bonds (distance) P-C4' energy: -70.014 flat angles C4'-P-C4' energy: -76.047 flat angles P-C4'-P energy: -58.506 tors. eta vs tors. theta energy: -105.534 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1504.366020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.366020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.166020 (E_RNA) where: Base-Base interactions energy: -863.215 where: short stacking energy: -351.233 Base-Backbone interact. energy: -1.321 local terms energy: -380.629493 where: bonds (distance) C4'-P energy: -67.296 bonds (distance) P-C4' energy: -79.039 flat angles C4'-P-C4' energy: -77.697 flat angles P-C4'-P energy: -46.263 tors. eta vs tors. theta energy: -110.335 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -1433.594547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.594547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.194547 (E_RNA) where: Base-Base interactions energy: -830.140 where: short stacking energy: -334.068 Base-Backbone interact. energy: -0.427 local terms energy: -345.627936 where: bonds (distance) C4'-P energy: -66.752 bonds (distance) P-C4' energy: -66.002 flat angles C4'-P-C4' energy: -73.604 flat angles P-C4'-P energy: -40.120 tors. eta vs tors. theta energy: -99.150 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -1442.134068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.134068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.534068 (E_RNA) where: Base-Base interactions energy: -819.782 where: short stacking energy: -337.854 Base-Backbone interact. energy: -0.255 local terms energy: -366.496244 where: bonds (distance) C4'-P energy: -63.293 bonds (distance) P-C4' energy: -70.369 flat angles C4'-P-C4' energy: -73.334 flat angles P-C4'-P energy: -47.403 tors. eta vs tors. theta energy: -112.096 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -1408.176812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.176812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.376812 (E_RNA) where: Base-Base interactions energy: -812.109 where: short stacking energy: -331.358 Base-Backbone interact. energy: -1.557 local terms energy: -340.711668 where: bonds (distance) C4'-P energy: -70.704 bonds (distance) P-C4' energy: -60.211 flat angles C4'-P-C4' energy: -67.597 flat angles P-C4'-P energy: -42.329 tors. eta vs tors. theta energy: -99.870 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -1379.109663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.109663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.109663 (E_RNA) where: Base-Base interactions energy: -779.881 where: short stacking energy: -339.981 Base-Backbone interact. energy: -1.462 local terms energy: -345.767306 where: bonds (distance) C4'-P energy: -54.570 bonds (distance) P-C4' energy: -68.038 flat angles C4'-P-C4' energy: -73.672 flat angles P-C4'-P energy: -49.349 tors. eta vs tors. theta energy: -100.138 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -1368.316747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.316747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.316747 (E_RNA) where: Base-Base interactions energy: -781.293 where: short stacking energy: -318.329 Base-Backbone interact. energy: -2.181 local terms energy: -332.842855 where: bonds (distance) C4'-P energy: -58.423 bonds (distance) P-C4' energy: -58.407 flat angles C4'-P-C4' energy: -75.010 flat angles P-C4'-P energy: -47.792 tors. eta vs tors. theta energy: -93.211 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -1259.261080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.261080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.261080 (E_RNA) where: Base-Base interactions energy: -734.974 where: short stacking energy: -294.525 Base-Backbone interact. energy: -0.161 local terms energy: -272.126836 where: bonds (distance) C4'-P energy: -48.708 bonds (distance) P-C4' energy: -47.694 flat angles C4'-P-C4' energy: -66.309 flat angles P-C4'-P energy: -37.949 tors. eta vs tors. theta energy: -71.466 Dist. restrs. and SS energy: -252.000 (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: 252 Temperature: 1.300000 Total energy: -1308.474343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.474343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.674343 (E_RNA) where: Base-Base interactions energy: -739.893 where: short stacking energy: -314.289 Base-Backbone interact. energy: 1.351 local terms energy: -316.131502 where: bonds (distance) C4'-P energy: -56.314 bonds (distance) P-C4' energy: -58.642 flat angles C4'-P-C4' energy: -67.260 flat angles P-C4'-P energy: -42.824 tors. eta vs tors. theta energy: -91.092 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -1243.348119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.348119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.348119 (E_RNA) where: Base-Base interactions energy: -701.656 where: short stacking energy: -286.121 Base-Backbone interact. energy: 0.758 local terms energy: -290.450468 where: bonds (distance) C4'-P energy: -47.345 bonds (distance) P-C4' energy: -66.165 flat angles C4'-P-C4' energy: -54.595 flat angles P-C4'-P energy: -42.993 tors. eta vs tors. theta energy: -79.353 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1522.076741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.076741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.676741 (E_RNA) where: Base-Base interactions energy: -883.489 where: short stacking energy: -365.452 Base-Backbone interact. energy: -0.562 local terms energy: -380.626061 where: bonds (distance) C4'-P energy: -64.721 bonds (distance) P-C4' energy: -77.890 flat angles C4'-P-C4' energy: -79.493 flat angles P-C4'-P energy: -54.401 tors. eta vs tors. theta energy: -104.121 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1443.871448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.871448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.471448 (E_RNA) where: Base-Base interactions energy: -829.569 where: short stacking energy: -335.218 Base-Backbone interact. energy: -1.572 local terms energy: -355.330196 where: bonds (distance) C4'-P energy: -61.908 bonds (distance) P-C4' energy: -69.243 flat angles C4'-P-C4' energy: -72.564 flat angles P-C4'-P energy: -56.689 tors. eta vs tors. theta energy: -94.926 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -1489.007607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.007607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.607607 (E_RNA) where: Base-Base interactions energy: -854.298 where: short stacking energy: -335.043 Base-Backbone interact. energy: -2.469 local terms energy: -374.840538 where: bonds (distance) C4'-P energy: -60.664 bonds (distance) P-C4' energy: -65.833 flat angles C4'-P-C4' energy: -79.644 flat angles P-C4'-P energy: -59.514 tors. eta vs tors. theta energy: -109.186 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -1424.527908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.527908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.927908 (E_RNA) where: Base-Base interactions energy: -820.766 where: short stacking energy: -351.654 Base-Backbone interact. energy: -0.945 local terms energy: -347.217180 where: bonds (distance) C4'-P energy: -58.576 bonds (distance) P-C4' energy: -57.343 flat angles C4'-P-C4' energy: -76.835 flat angles P-C4'-P energy: -49.257 tors. eta vs tors. theta energy: -105.207 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -1415.465290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.465290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.265290 (E_RNA) where: Base-Base interactions energy: -818.010 where: short stacking energy: -326.145 Base-Backbone interact. energy: 0.957 local terms energy: -339.211631 where: bonds (distance) C4'-P energy: -51.014 bonds (distance) P-C4' energy: -64.176 flat angles C4'-P-C4' energy: -72.553 flat angles P-C4'-P energy: -54.131 tors. eta vs tors. theta energy: -97.337 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -1332.821531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.821531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.421531 (E_RNA) where: Base-Base interactions energy: -742.637 where: short stacking energy: -305.135 Base-Backbone interact. energy: -0.182 local terms energy: -332.602360 where: bonds (distance) C4'-P energy: -53.349 bonds (distance) P-C4' energy: -66.679 flat angles C4'-P-C4' energy: -71.440 flat angles P-C4'-P energy: -52.199 tors. eta vs tors. theta energy: -88.935 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -1356.565341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.565341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.565341 (E_RNA) where: Base-Base interactions energy: -766.888 where: short stacking energy: -314.739 Base-Backbone interact. energy: -0.485 local terms energy: -337.192424 where: bonds (distance) C4'-P energy: -58.979 bonds (distance) P-C4' energy: -59.022 flat angles C4'-P-C4' energy: -72.369 flat angles P-C4'-P energy: -40.039 tors. eta vs tors. theta energy: -106.783 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -1329.036826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.036826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.236826 (E_RNA) where: Base-Base interactions energy: -772.150 where: short stacking energy: -311.305 Base-Backbone interact. energy: 3.000 local terms energy: -306.087270 where: bonds (distance) C4'-P energy: -44.117 bonds (distance) P-C4' energy: -52.454 flat angles C4'-P-C4' energy: -69.950 flat angles P-C4'-P energy: -41.300 tors. eta vs tors. theta energy: -98.265 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -1254.738255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.738255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.138255 (E_RNA) where: Base-Base interactions energy: -728.838 where: short stacking energy: -290.819 Base-Backbone interact. energy: 0.995 local terms energy: -271.295619 where: bonds (distance) C4'-P energy: -37.995 bonds (distance) P-C4' energy: -52.295 flat angles C4'-P-C4' energy: -58.737 flat angles P-C4'-P energy: -40.042 tors. eta vs tors. theta energy: -82.226 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -1271.652374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.652374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.452374 (E_RNA) where: Base-Base interactions energy: -739.712 where: short stacking energy: -286.886 Base-Backbone interact. energy: -0.629 local terms energy: -281.111160 where: bonds (distance) C4'-P energy: -55.241 bonds (distance) P-C4' energy: -48.695 flat angles C4'-P-C4' energy: -52.893 flat angles P-C4'-P energy: -35.605 tors. eta vs tors. theta energy: -88.678 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1519.380547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.380547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.780547 (E_RNA) where: Base-Base interactions energy: -882.210 where: short stacking energy: -373.289 Base-Backbone interact. energy: -0.342 local terms energy: -381.228518 where: bonds (distance) C4'-P energy: -63.137 bonds (distance) P-C4' energy: -69.322 flat angles C4'-P-C4' energy: -82.941 flat angles P-C4'-P energy: -57.328 tors. eta vs tors. theta energy: -108.500 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1474.654546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.654546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.254546 (E_RNA) where: Base-Base interactions energy: -848.270 where: short stacking energy: -353.679 Base-Backbone interact. energy: -1.661 local terms energy: -367.323219 where: bonds (distance) C4'-P energy: -68.737 bonds (distance) P-C4' energy: -61.493 flat angles C4'-P-C4' energy: -77.883 flat angles P-C4'-P energy: -51.009 tors. eta vs tors. theta energy: -108.201 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -1467.121511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.121511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.521511 (E_RNA) where: Base-Base interactions energy: -858.944 where: short stacking energy: -359.147 Base-Backbone interact. energy: 0.016 local terms energy: -352.592916 where: bonds (distance) C4'-P energy: -63.903 bonds (distance) P-C4' energy: -60.911 flat angles C4'-P-C4' energy: -72.589 flat angles P-C4'-P energy: -47.399 tors. eta vs tors. theta energy: -107.791 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -1400.631043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.631043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.831043 (E_RNA) where: Base-Base interactions energy: -790.614 where: short stacking energy: -335.873 Base-Backbone interact. energy: -0.231 local terms energy: -355.986074 where: bonds (distance) C4'-P energy: -64.946 bonds (distance) P-C4' energy: -60.298 flat angles C4'-P-C4' energy: -79.089 flat angles P-C4'-P energy: -45.792 tors. eta vs tors. theta energy: -105.861 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -1411.800601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.800601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.400601 (E_RNA) where: Base-Base interactions energy: -836.529 where: short stacking energy: -335.180 Base-Backbone interact. energy: -0.220 local terms energy: -317.652262 where: bonds (distance) C4'-P energy: -60.557 bonds (distance) P-C4' energy: -55.242 flat angles C4'-P-C4' energy: -63.140 flat angles P-C4'-P energy: -38.064 tors. eta vs tors. theta energy: -100.649 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -1336.681646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.681646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.281646 (E_RNA) where: Base-Base interactions energy: -757.436 where: short stacking energy: -290.416 Base-Backbone interact. energy: -0.232 local terms energy: -330.614119 where: bonds (distance) C4'-P energy: -55.180 bonds (distance) P-C4' energy: -62.526 flat angles C4'-P-C4' energy: -65.391 flat angles P-C4'-P energy: -56.668 tors. eta vs tors. theta energy: -90.849 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -1362.828285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.828285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.828285 (E_RNA) where: Base-Base interactions energy: -803.459 where: short stacking energy: -336.430 Base-Backbone interact. energy: -0.921 local terms energy: -306.448401 where: bonds (distance) C4'-P energy: -58.211 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -46.039 tors. eta vs tors. theta energy: -95.958 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -1305.739672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.739672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.939672 (E_RNA) where: Base-Base interactions energy: -741.221 where: short stacking energy: -305.909 Base-Backbone interact. energy: 0.258 local terms energy: -310.976932 where: bonds (distance) C4'-P energy: -51.714 bonds (distance) P-C4' energy: -53.545 flat angles C4'-P-C4' energy: -69.917 flat angles P-C4'-P energy: -49.081 tors. eta vs tors. theta energy: -86.719 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -1248.932183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.932183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.132183 (E_RNA) where: Base-Base interactions energy: -699.857 where: short stacking energy: -292.665 Base-Backbone interact. energy: -1.452 local terms energy: -293.823834 where: bonds (distance) C4'-P energy: -54.458 bonds (distance) P-C4' energy: -56.029 flat angles C4'-P-C4' energy: -55.625 flat angles P-C4'-P energy: -39.526 tors. eta vs tors. theta energy: -88.187 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -1242.776991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.776991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.176991 (E_RNA) where: Base-Base interactions energy: -704.675 where: short stacking energy: -281.249 Base-Backbone interact. energy: -1.448 local terms energy: -281.053591 where: bonds (distance) C4'-P energy: -48.653 bonds (distance) P-C4' energy: -56.912 flat angles C4'-P-C4' energy: -63.564 flat angles P-C4'-P energy: -32.862 tors. eta vs tors. theta energy: -79.063 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1515.004667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.004667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.804667 (E_RNA) where: Base-Base interactions energy: -887.824 where: short stacking energy: -362.546 Base-Backbone interact. energy: 2.350 local terms energy: -370.330201 where: bonds (distance) C4'-P energy: -63.823 bonds (distance) P-C4' energy: -63.055 flat angles C4'-P-C4' energy: -81.436 flat angles P-C4'-P energy: -54.199 tors. eta vs tors. theta energy: -107.816 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1476.574780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.574780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.974780 (E_RNA) where: Base-Base interactions energy: -849.334 where: short stacking energy: -348.302 Base-Backbone interact. energy: -0.194 local terms energy: -371.447175 where: bonds (distance) C4'-P energy: -61.623 bonds (distance) P-C4' energy: -68.802 flat angles C4'-P-C4' energy: -75.983 flat angles P-C4'-P energy: -55.894 tors. eta vs tors. theta energy: -109.145 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -1466.347218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.347218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.747218 (E_RNA) where: Base-Base interactions energy: -862.006 where: short stacking energy: -348.059 Base-Backbone interact. energy: -0.887 local terms energy: -347.853751 where: bonds (distance) C4'-P energy: -67.704 bonds (distance) P-C4' energy: -62.162 flat angles C4'-P-C4' energy: -67.692 flat angles P-C4'-P energy: -49.220 tors. eta vs tors. theta energy: -101.076 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -1455.933096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.933096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.133096 (E_RNA) where: Base-Base interactions energy: -844.876 where: short stacking energy: -343.259 Base-Backbone interact. energy: -1.226 local terms energy: -356.030431 where: bonds (distance) C4'-P energy: -64.505 bonds (distance) P-C4' energy: -61.701 flat angles C4'-P-C4' energy: -70.133 flat angles P-C4'-P energy: -57.043 tors. eta vs tors. theta energy: -102.649 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -1399.516810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.516810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.716810 (E_RNA) where: Base-Base interactions energy: -799.521 where: short stacking energy: -328.882 Base-Backbone interact. energy: 0.736 local terms energy: -346.932032 where: bonds (distance) C4'-P energy: -58.998 bonds (distance) P-C4' energy: -70.679 flat angles C4'-P-C4' energy: -71.455 flat angles P-C4'-P energy: -48.507 tors. eta vs tors. theta energy: -97.293 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -1375.398062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.398062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.998062 (E_RNA) where: Base-Base interactions energy: -784.611 where: short stacking energy: -317.147 Base-Backbone interact. energy: -1.832 local terms energy: -331.555342 where: bonds (distance) C4'-P energy: -49.994 bonds (distance) P-C4' energy: -70.289 flat angles C4'-P-C4' energy: -76.831 flat angles P-C4'-P energy: -46.956 tors. eta vs tors. theta energy: -87.485 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -1366.811994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.811994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.811994 (E_RNA) where: Base-Base interactions energy: -785.553 where: short stacking energy: -305.464 Base-Backbone interact. energy: 1.562 local terms energy: -330.821270 where: bonds (distance) C4'-P energy: -62.329 bonds (distance) P-C4' energy: -60.083 flat angles C4'-P-C4' energy: -69.443 flat angles P-C4'-P energy: -48.143 tors. eta vs tors. theta energy: -90.823 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -1317.438941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.438941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.438941 (E_RNA) where: Base-Base interactions energy: -751.054 where: short stacking energy: -308.035 Base-Backbone interact. energy: 0.909 local terms energy: -315.293927 where: bonds (distance) C4'-P energy: -47.986 bonds (distance) P-C4' energy: -72.818 flat angles C4'-P-C4' energy: -67.650 flat angles P-C4'-P energy: -37.743 tors. eta vs tors. theta energy: -89.097 Dist. restrs. and SS energy: -252.000 (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: 255 Temperature: 1.300000 Total energy: -1269.059299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.059299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.259299 (E_RNA) where: Base-Base interactions energy: -720.570 where: short stacking energy: -290.237 Base-Backbone interact. energy: -0.902 local terms energy: -293.786678 where: bonds (distance) C4'-P energy: -50.321 bonds (distance) P-C4' energy: -64.511 flat angles C4'-P-C4' energy: -59.943 flat angles P-C4'-P energy: -34.606 tors. eta vs tors. theta energy: -84.405 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -1229.833432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.833432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.233432 (E_RNA) where: Base-Base interactions energy: -687.654 where: short stacking energy: -274.057 Base-Backbone interact. energy: 0.488 local terms energy: -296.068073 where: bonds (distance) C4'-P energy: -56.929 bonds (distance) P-C4' energy: -56.391 flat angles C4'-P-C4' energy: -67.504 flat angles P-C4'-P energy: -39.249 tors. eta vs tors. theta energy: -75.994 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1517.278161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.278161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.878161 (E_RNA) where: Base-Base interactions energy: -876.054 where: short stacking energy: -343.611 Base-Backbone interact. energy: -1.848 local terms energy: -381.976069 where: bonds (distance) C4'-P energy: -72.808 bonds (distance) P-C4' energy: -66.215 flat angles C4'-P-C4' energy: -79.118 flat angles P-C4'-P energy: -58.189 tors. eta vs tors. theta energy: -105.645 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1478.666995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.666995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.066995 (E_RNA) where: Base-Base interactions energy: -844.928 where: short stacking energy: -348.528 Base-Backbone interact. energy: -2.208 local terms energy: -375.930653 where: bonds (distance) C4'-P energy: -66.522 bonds (distance) P-C4' energy: -69.007 flat angles C4'-P-C4' energy: -72.855 flat angles P-C4'-P energy: -61.063 tors. eta vs tors. theta energy: -106.484 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -1466.566207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.566207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.366207 (E_RNA) where: Base-Base interactions energy: -831.571 where: short stacking energy: -340.158 Base-Backbone interact. energy: 1.464 local terms energy: -377.259109 where: bonds (distance) C4'-P energy: -58.993 bonds (distance) P-C4' energy: -65.751 flat angles C4'-P-C4' energy: -84.389 flat angles P-C4'-P energy: -54.871 tors. eta vs tors. theta energy: -113.255 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -1435.225878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.225878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.425878 (E_RNA) where: Base-Base interactions energy: -817.553 where: short stacking energy: -327.779 Base-Backbone interact. energy: -0.946 local terms energy: -362.926424 where: bonds (distance) C4'-P energy: -62.377 bonds (distance) P-C4' energy: -74.541 flat angles C4'-P-C4' energy: -77.182 flat angles P-C4'-P energy: -53.882 tors. eta vs tors. theta energy: -94.944 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -1424.414467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.414467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.014467 (E_RNA) where: Base-Base interactions energy: -819.149 where: short stacking energy: -328.288 Base-Backbone interact. energy: -0.370 local terms energy: -347.495681 where: bonds (distance) C4'-P energy: -62.951 bonds (distance) P-C4' energy: -66.663 flat angles C4'-P-C4' energy: -76.697 flat angles P-C4'-P energy: -43.808 tors. eta vs tors. theta energy: -97.377 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -1353.475814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.475814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.075814 (E_RNA) where: Base-Base interactions energy: -781.776 where: short stacking energy: -307.900 Base-Backbone interact. energy: -0.196 local terms energy: -314.103504 where: bonds (distance) C4'-P energy: -67.745 bonds (distance) P-C4' energy: -45.492 flat angles C4'-P-C4' energy: -69.826 flat angles P-C4'-P energy: -45.130 tors. eta vs tors. theta energy: -85.911 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -1373.766619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.766619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.966619 (E_RNA) where: Base-Base interactions energy: -788.633 where: short stacking energy: -327.134 Base-Backbone interact. energy: 4.587 local terms energy: -335.920851 where: bonds (distance) C4'-P energy: -54.868 bonds (distance) P-C4' energy: -57.248 flat angles C4'-P-C4' energy: -73.128 flat angles P-C4'-P energy: -50.364 tors. eta vs tors. theta energy: -100.313 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -1332.816428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.816428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.016428 (E_RNA) where: Base-Base interactions energy: -772.742 where: short stacking energy: -314.187 Base-Backbone interact. energy: 0.143 local terms energy: -306.417345 where: bonds (distance) C4'-P energy: -52.811 bonds (distance) P-C4' energy: -56.042 flat angles C4'-P-C4' energy: -69.299 flat angles P-C4'-P energy: -34.635 tors. eta vs tors. theta energy: -93.630 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -1273.037812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.037812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.037812 (E_RNA) where: Base-Base interactions energy: -738.735 where: short stacking energy: -296.125 Base-Backbone interact. energy: -0.045 local terms energy: -282.258336 where: bonds (distance) C4'-P energy: -56.998 bonds (distance) P-C4' energy: -52.175 flat angles C4'-P-C4' energy: -66.204 flat angles P-C4'-P energy: -28.311 tors. eta vs tors. theta energy: -78.570 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -1221.951619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.951619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.551619 (E_RNA) where: Base-Base interactions energy: -709.149 where: short stacking energy: -270.812 Base-Backbone interact. energy: -0.984 local terms energy: -254.419010 where: bonds (distance) C4'-P energy: -56.731 bonds (distance) P-C4' energy: -42.236 flat angles C4'-P-C4' energy: -54.655 flat angles P-C4'-P energy: -34.077 tors. eta vs tors. theta energy: -66.720 Dist. restrs. and SS energy: -257.400 (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: 3 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1517.048827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.048827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.648827 (E_RNA) where: Base-Base interactions energy: -878.831 where: short stacking energy: -364.945 Base-Backbone interact. energy: 1.371 local terms energy: -382.188557 where: bonds (distance) C4'-P energy: -70.540 bonds (distance) P-C4' energy: -63.053 flat angles C4'-P-C4' energy: -82.443 flat angles P-C4'-P energy: -55.817 tors. eta vs tors. theta energy: -110.336 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1483.733305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.733305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.333305 (E_RNA) where: Base-Base interactions energy: -850.070 where: short stacking energy: -348.219 Base-Backbone interact. energy: -2.490 local terms energy: -373.772614 where: bonds (distance) C4'-P energy: -70.154 bonds (distance) P-C4' energy: -61.438 flat angles C4'-P-C4' energy: -77.263 flat angles P-C4'-P energy: -54.323 tors. eta vs tors. theta energy: -110.596 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -1505.182161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.182161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.582161 (E_RNA) where: Base-Base interactions energy: -867.102 where: short stacking energy: -367.214 Base-Backbone interact. energy: -0.577 local terms energy: -381.903482 where: bonds (distance) C4'-P energy: -70.113 bonds (distance) P-C4' energy: -64.358 flat angles C4'-P-C4' energy: -80.904 flat angles P-C4'-P energy: -57.839 tors. eta vs tors. theta energy: -108.688 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -1452.055681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.055681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.655681 (E_RNA) where: Base-Base interactions energy: -844.219 where: short stacking energy: -361.020 Base-Backbone interact. energy: 0.362 local terms energy: -350.798786 where: bonds (distance) C4'-P energy: -65.960 bonds (distance) P-C4' energy: -63.464 flat angles C4'-P-C4' energy: -73.397 flat angles P-C4'-P energy: -42.379 tors. eta vs tors. theta energy: -105.599 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -1410.230309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.230309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.830309 (E_RNA) where: Base-Base interactions energy: -832.996 where: short stacking energy: -334.179 Base-Backbone interact. energy: -2.278 local terms energy: -317.556173 where: bonds (distance) C4'-P energy: -52.136 bonds (distance) P-C4' energy: -67.280 flat angles C4'-P-C4' energy: -70.367 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -101.669 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -1376.092672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.092672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.892672 (E_RNA) where: Base-Base interactions energy: -799.270 where: short stacking energy: -321.957 Base-Backbone interact. energy: 0.535 local terms energy: -327.158383 where: bonds (distance) C4'-P energy: -50.084 bonds (distance) P-C4' energy: -59.944 flat angles C4'-P-C4' energy: -67.830 flat angles P-C4'-P energy: -46.792 tors. eta vs tors. theta energy: -102.509 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -1373.723910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.723910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.723910 (E_RNA) where: Base-Base interactions energy: -796.162 where: short stacking energy: -320.249 Base-Backbone interact. energy: -0.905 local terms energy: -324.656957 where: bonds (distance) C4'-P energy: -53.580 bonds (distance) P-C4' energy: -58.770 flat angles C4'-P-C4' energy: -66.761 flat angles P-C4'-P energy: -51.730 tors. eta vs tors. theta energy: -93.816 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -1324.391794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.391794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.791794 (E_RNA) where: Base-Base interactions energy: -764.455 where: short stacking energy: -304.174 Base-Backbone interact. energy: 0.926 local terms energy: -305.262476 where: bonds (distance) C4'-P energy: -44.830 bonds (distance) P-C4' energy: -62.083 flat angles C4'-P-C4' energy: -70.955 flat angles P-C4'-P energy: -41.590 tors. eta vs tors. theta energy: -85.804 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -1303.579730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.579730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.579730 (E_RNA) where: Base-Base interactions energy: -757.533 where: short stacking energy: -316.716 Base-Backbone interact. energy: 0.997 local terms energy: -295.043372 where: bonds (distance) C4'-P energy: -50.116 bonds (distance) P-C4' energy: -50.383 flat angles C4'-P-C4' energy: -64.408 flat angles P-C4'-P energy: -37.518 tors. eta vs tors. theta energy: -92.618 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -1200.714228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.714228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.514228 (E_RNA) where: Base-Base interactions energy: -663.980 where: short stacking energy: -255.908 Base-Backbone interact. energy: -1.336 local terms energy: -285.198714 where: bonds (distance) C4'-P energy: -60.046 bonds (distance) P-C4' energy: -48.676 flat angles C4'-P-C4' energy: -68.549 flat angles P-C4'-P energy: -40.385 tors. eta vs tors. theta energy: -67.543 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1524.049658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.049658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.649658 (E_RNA) where: Base-Base interactions energy: -891.190 where: short stacking energy: -376.192 Base-Backbone interact. energy: -2.057 local terms energy: -373.402600 where: bonds (distance) C4'-P energy: -68.418 bonds (distance) P-C4' energy: -62.382 flat angles C4'-P-C4' energy: -75.931 flat angles P-C4'-P energy: -57.021 tors. eta vs tors. theta energy: -109.650 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1482.024935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.024935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.224935 (E_RNA) where: Base-Base interactions energy: -858.753 where: short stacking energy: -344.112 Base-Backbone interact. energy: -1.709 local terms energy: -367.762702 where: bonds (distance) C4'-P energy: -63.367 bonds (distance) P-C4' energy: -70.233 flat angles C4'-P-C4' energy: -77.358 flat angles P-C4'-P energy: -49.857 tors. eta vs tors. theta energy: -106.948 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -1479.768207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.768207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.768207 (E_RNA) where: Base-Base interactions energy: -853.557 where: short stacking energy: -356.481 Base-Backbone interact. energy: -0.560 local terms energy: -373.651258 where: bonds (distance) C4'-P energy: -63.556 bonds (distance) P-C4' energy: -59.701 flat angles C4'-P-C4' energy: -84.478 flat angles P-C4'-P energy: -51.282 tors. eta vs tors. theta energy: -114.634 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -1426.202252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.202252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.602252 (E_RNA) where: Base-Base interactions energy: -816.593 where: short stacking energy: -341.748 Base-Backbone interact. energy: -0.824 local terms energy: -353.184589 where: bonds (distance) C4'-P energy: -67.795 bonds (distance) P-C4' energy: -59.303 flat angles C4'-P-C4' energy: -71.494 flat angles P-C4'-P energy: -48.774 tors. eta vs tors. theta energy: -105.818 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -1407.471270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.471270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.071270 (E_RNA) where: Base-Base interactions energy: -812.889 where: short stacking energy: -346.666 Base-Backbone interact. energy: 0.017 local terms energy: -337.198978 where: bonds (distance) C4'-P energy: -53.272 bonds (distance) P-C4' energy: -61.067 flat angles C4'-P-C4' energy: -79.308 flat angles P-C4'-P energy: -41.958 tors. eta vs tors. theta energy: -101.594 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -1364.603176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.603176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.003176 (E_RNA) where: Base-Base interactions energy: -785.564 where: short stacking energy: -323.714 Base-Backbone interact. energy: -0.102 local terms energy: -323.336778 where: bonds (distance) C4'-P energy: -60.235 bonds (distance) P-C4' energy: -55.044 flat angles C4'-P-C4' energy: -72.032 flat angles P-C4'-P energy: -48.103 tors. eta vs tors. theta energy: -87.922 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -1369.803651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.803651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.403651 (E_RNA) where: Base-Base interactions energy: -794.881 where: short stacking energy: -315.855 Base-Backbone interact. energy: 3.038 local terms energy: -320.559996 where: bonds (distance) C4'-P energy: -52.882 bonds (distance) P-C4' energy: -50.994 flat angles C4'-P-C4' energy: -78.430 flat angles P-C4'-P energy: -34.876 tors. eta vs tors. theta energy: -103.378 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -1330.181509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.181509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.581509 (E_RNA) where: Base-Base interactions energy: -757.226 where: short stacking energy: -302.988 Base-Backbone interact. energy: 0.099 local terms energy: -317.454518 where: bonds (distance) C4'-P energy: -60.227 bonds (distance) P-C4' energy: -65.305 flat angles C4'-P-C4' energy: -70.065 flat angles P-C4'-P energy: -41.394 tors. eta vs tors. theta energy: -80.464 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -1251.461678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.461678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.661678 (E_RNA) where: Base-Base interactions energy: -720.791 where: short stacking energy: -289.603 Base-Backbone interact. energy: 1.327 local terms energy: -278.198004 where: bonds (distance) C4'-P energy: -50.838 bonds (distance) P-C4' energy: -45.405 flat angles C4'-P-C4' energy: -61.905 flat angles P-C4'-P energy: -48.331 tors. eta vs tors. theta energy: -71.719 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -1199.604237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.604237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.004237 (E_RNA) where: Base-Base interactions energy: -667.815 where: short stacking energy: -265.396 Base-Backbone interact. energy: 0.406 local terms energy: -276.595440 where: bonds (distance) C4'-P energy: -53.031 bonds (distance) P-C4' energy: -47.310 flat angles C4'-P-C4' energy: -69.193 flat angles P-C4'-P energy: -30.599 tors. eta vs tors. theta energy: -76.463 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1538.064610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.064610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.464610 (E_RNA) where: Base-Base interactions energy: -900.713 where: short stacking energy: -354.671 Base-Backbone interact. energy: -2.472 local terms energy: -379.279387 where: bonds (distance) C4'-P energy: -71.176 bonds (distance) P-C4' energy: -63.653 flat angles C4'-P-C4' energy: -78.382 flat angles P-C4'-P energy: -55.916 tors. eta vs tors. theta energy: -110.153 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1510.878101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.878101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.678101 (E_RNA) where: Base-Base interactions energy: -876.878 where: short stacking energy: -354.466 Base-Backbone interact. energy: -0.864 local terms energy: -373.935728 where: bonds (distance) C4'-P energy: -61.656 bonds (distance) P-C4' energy: -74.091 flat angles C4'-P-C4' energy: -78.683 flat angles P-C4'-P energy: -49.477 tors. eta vs tors. theta energy: -110.029 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -1478.102175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.102175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.302175 (E_RNA) where: Base-Base interactions energy: -858.625 where: short stacking energy: -357.470 Base-Backbone interact. energy: -1.594 local terms energy: -364.083289 where: bonds (distance) C4'-P energy: -54.730 bonds (distance) P-C4' energy: -72.094 flat angles C4'-P-C4' energy: -73.407 flat angles P-C4'-P energy: -52.236 tors. eta vs tors. theta energy: -111.617 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -1451.741289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.741289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.341289 (E_RNA) where: Base-Base interactions energy: -838.033 where: short stacking energy: -355.808 Base-Backbone interact. energy: -1.418 local terms energy: -354.890781 where: bonds (distance) C4'-P energy: -60.005 bonds (distance) P-C4' energy: -61.544 flat angles C4'-P-C4' energy: -76.668 flat angles P-C4'-P energy: -44.463 tors. eta vs tors. theta energy: -112.210 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -1403.759506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.759506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.359506 (E_RNA) where: Base-Base interactions energy: -799.148 where: short stacking energy: -314.171 Base-Backbone interact. energy: 1.523 local terms energy: -348.735129 where: bonds (distance) C4'-P energy: -60.046 bonds (distance) P-C4' energy: -61.518 flat angles C4'-P-C4' energy: -77.029 flat angles P-C4'-P energy: -54.376 tors. eta vs tors. theta energy: -95.766 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -1371.811459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.811459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.411459 (E_RNA) where: Base-Base interactions energy: -804.181 where: short stacking energy: -308.267 Base-Backbone interact. energy: 0.399 local terms energy: -310.629558 where: bonds (distance) C4'-P energy: -49.788 bonds (distance) P-C4' energy: -52.970 flat angles C4'-P-C4' energy: -62.981 flat angles P-C4'-P energy: -47.893 tors. eta vs tors. theta energy: -96.998 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -1376.539283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.539283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.339283 (E_RNA) where: Base-Base interactions energy: -804.992 where: short stacking energy: -323.699 Base-Backbone interact. energy: -0.590 local terms energy: -311.757243 where: bonds (distance) C4'-P energy: -57.896 bonds (distance) P-C4' energy: -46.951 flat angles C4'-P-C4' energy: -61.132 flat angles P-C4'-P energy: -47.453 tors. eta vs tors. theta energy: -98.326 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -1317.952771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.952771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.352771 (E_RNA) where: Base-Base interactions energy: -784.541 where: short stacking energy: -308.653 Base-Backbone interact. energy: 0.012 local terms energy: -277.823522 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -57.482 flat angles C4'-P-C4' energy: -67.796 flat angles P-C4'-P energy: -35.136 tors. eta vs tors. theta energy: -78.101 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -1285.157123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.157123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.357123 (E_RNA) where: Base-Base interactions energy: -743.672 where: short stacking energy: -298.731 Base-Backbone interact. energy: 5.776 local terms energy: -293.461641 where: bonds (distance) C4'-P energy: -50.996 bonds (distance) P-C4' energy: -46.396 flat angles C4'-P-C4' energy: -66.817 flat angles P-C4'-P energy: -38.821 tors. eta vs tors. theta energy: -90.431 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -1202.407026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.407026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.407026 (E_RNA) where: Base-Base interactions energy: -668.334 where: short stacking energy: -270.386 Base-Backbone interact. energy: -1.998 local terms energy: -280.075546 where: bonds (distance) C4'-P energy: -48.145 bonds (distance) P-C4' energy: -47.853 flat angles C4'-P-C4' energy: -67.149 flat angles P-C4'-P energy: -43.058 tors. eta vs tors. theta energy: -73.871 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1509.350635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.350635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.150635 (E_RNA) where: Base-Base interactions energy: -884.519 where: short stacking energy: -353.164 Base-Backbone interact. energy: -1.220 local terms energy: -364.410808 where: bonds (distance) C4'-P energy: -63.106 bonds (distance) P-C4' energy: -72.110 flat angles C4'-P-C4' energy: -75.082 flat angles P-C4'-P energy: -50.932 tors. eta vs tors. theta energy: -103.180 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1493.896955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.896955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.296955 (E_RNA) where: Base-Base interactions energy: -857.919 where: short stacking energy: -360.836 Base-Backbone interact. energy: -1.512 local terms energy: -378.866068 where: bonds (distance) C4'-P energy: -66.116 bonds (distance) P-C4' energy: -73.516 flat angles C4'-P-C4' energy: -77.572 flat angles P-C4'-P energy: -48.214 tors. eta vs tors. theta energy: -113.448 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -1471.041518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.041518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.641518 (E_RNA) where: Base-Base interactions energy: -866.907 where: short stacking energy: -359.534 Base-Backbone interact. energy: -0.431 local terms energy: -346.303734 where: bonds (distance) C4'-P energy: -50.045 bonds (distance) P-C4' energy: -63.835 flat angles C4'-P-C4' energy: -79.737 flat angles P-C4'-P energy: -42.136 tors. eta vs tors. theta energy: -110.551 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -1438.022504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.022504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.622504 (E_RNA) where: Base-Base interactions energy: -831.192 where: short stacking energy: -339.727 Base-Backbone interact. energy: -0.946 local terms energy: -348.484481 where: bonds (distance) C4'-P energy: -67.892 bonds (distance) P-C4' energy: -52.106 flat angles C4'-P-C4' energy: -70.506 flat angles P-C4'-P energy: -53.858 tors. eta vs tors. theta energy: -104.122 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -1378.325639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.325639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.725639 (E_RNA) where: Base-Base interactions energy: -788.883 where: short stacking energy: -313.928 Base-Backbone interact. energy: -1.477 local terms energy: -332.365910 where: bonds (distance) C4'-P energy: -52.685 bonds (distance) P-C4' energy: -64.310 flat angles C4'-P-C4' energy: -73.521 flat angles P-C4'-P energy: -48.082 tors. eta vs tors. theta energy: -93.768 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -1383.997399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.997399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.597399 (E_RNA) where: Base-Base interactions energy: -812.685 where: short stacking energy: -331.488 Base-Backbone interact. energy: 0.955 local terms energy: -323.867695 where: bonds (distance) C4'-P energy: -58.417 bonds (distance) P-C4' energy: -41.896 flat angles C4'-P-C4' energy: -68.078 flat angles P-C4'-P energy: -53.753 tors. eta vs tors. theta energy: -101.724 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -1332.335113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.335113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.135113 (E_RNA) where: Base-Base interactions energy: -763.658 where: short stacking energy: -307.364 Base-Backbone interact. energy: -1.617 local terms energy: -316.859799 where: bonds (distance) C4'-P energy: -52.576 bonds (distance) P-C4' energy: -63.991 flat angles C4'-P-C4' energy: -67.189 flat angles P-C4'-P energy: -37.636 tors. eta vs tors. theta energy: -95.469 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -1321.961873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.961873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.161873 (E_RNA) where: Base-Base interactions energy: -769.536 where: short stacking energy: -307.468 Base-Backbone interact. energy: -1.492 local terms energy: -297.134445 where: bonds (distance) C4'-P energy: -42.461 bonds (distance) P-C4' energy: -58.272 flat angles C4'-P-C4' energy: -72.124 flat angles P-C4'-P energy: -42.147 tors. eta vs tors. theta energy: -82.130 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -1308.936511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.936511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.336511 (E_RNA) where: Base-Base interactions energy: -742.387 where: short stacking energy: -294.848 Base-Backbone interact. energy: -0.525 local terms energy: -310.424745 where: bonds (distance) C4'-P energy: -66.606 bonds (distance) P-C4' energy: -50.399 flat angles C4'-P-C4' energy: -70.411 flat angles P-C4'-P energy: -35.924 tors. eta vs tors. theta energy: -87.084 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -1204.589896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.589896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.989896 (E_RNA) where: Base-Base interactions energy: -695.086 where: short stacking energy: -283.363 Base-Backbone interact. energy: -0.667 local terms energy: -262.237086 where: bonds (distance) C4'-P energy: -49.700 bonds (distance) P-C4' energy: -51.885 flat angles C4'-P-C4' energy: -60.068 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -73.895 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1522.659530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.659530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.059530 (E_RNA) where: Base-Base interactions energy: -886.345 where: short stacking energy: -360.266 Base-Backbone interact. energy: -1.053 local terms energy: -379.661353 where: bonds (distance) C4'-P energy: -68.516 bonds (distance) P-C4' energy: -71.613 flat angles C4'-P-C4' energy: -77.179 flat angles P-C4'-P energy: -51.262 tors. eta vs tors. theta energy: -111.091 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1489.735543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.735543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.935543 (E_RNA) where: Base-Base interactions energy: -867.800 where: short stacking energy: -363.587 Base-Backbone interact. energy: -3.102 local terms energy: -365.033587 where: bonds (distance) C4'-P energy: -60.876 bonds (distance) P-C4' energy: -57.910 flat angles C4'-P-C4' energy: -81.655 flat angles P-C4'-P energy: -56.039 tors. eta vs tors. theta energy: -108.555 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -1453.744448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.744448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.344448 (E_RNA) where: Base-Base interactions energy: -833.248 where: short stacking energy: -345.265 Base-Backbone interact. energy: 0.746 local terms energy: -363.841989 where: bonds (distance) C4'-P energy: -60.230 bonds (distance) P-C4' energy: -60.353 flat angles C4'-P-C4' energy: -83.648 flat angles P-C4'-P energy: -56.078 tors. eta vs tors. theta energy: -103.534 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -1455.876036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.876036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.276036 (E_RNA) where: Base-Base interactions energy: -837.966 where: short stacking energy: -342.861 Base-Backbone interact. energy: -0.344 local terms energy: -370.965922 where: bonds (distance) C4'-P energy: -73.409 bonds (distance) P-C4' energy: -63.753 flat angles C4'-P-C4' energy: -68.461 flat angles P-C4'-P energy: -49.732 tors. eta vs tors. theta energy: -115.610 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -1385.039556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.039556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.439556 (E_RNA) where: Base-Base interactions energy: -782.966 where: short stacking energy: -320.945 Base-Backbone interact. energy: 1.705 local terms energy: -348.178637 where: bonds (distance) C4'-P energy: -65.154 bonds (distance) P-C4' energy: -60.387 flat angles C4'-P-C4' energy: -77.699 flat angles P-C4'-P energy: -51.320 tors. eta vs tors. theta energy: -93.619 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -1364.632767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.632767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.632767 (E_RNA) where: Base-Base interactions energy: -796.387 where: short stacking energy: -319.661 Base-Backbone interact. energy: 0.909 local terms energy: -317.153845 where: bonds (distance) C4'-P energy: -66.962 bonds (distance) P-C4' energy: -62.690 flat angles C4'-P-C4' energy: -64.577 flat angles P-C4'-P energy: -38.829 tors. eta vs tors. theta energy: -84.096 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -1366.098988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.098988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.498988 (E_RNA) where: Base-Base interactions energy: -797.543 where: short stacking energy: -321.476 Base-Backbone interact. energy: 1.429 local terms energy: -314.384681 where: bonds (distance) C4'-P energy: -53.980 bonds (distance) P-C4' energy: -48.599 flat angles C4'-P-C4' energy: -75.958 flat angles P-C4'-P energy: -40.768 tors. eta vs tors. theta energy: -95.080 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -1310.523943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.523943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.323943 (E_RNA) where: Base-Base interactions energy: -740.233 where: short stacking energy: -298.060 Base-Backbone interact. energy: -1.756 local terms energy: -318.335075 where: bonds (distance) C4'-P energy: -57.556 bonds (distance) P-C4' energy: -55.845 flat angles C4'-P-C4' energy: -70.972 flat angles P-C4'-P energy: -43.668 tors. eta vs tors. theta energy: -90.293 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -1291.988454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.988454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.588454 (E_RNA) where: Base-Base interactions energy: -729.629 where: short stacking energy: -265.587 Base-Backbone interact. energy: 0.784 local terms energy: -305.743387 where: bonds (distance) C4'-P energy: -45.188 bonds (distance) P-C4' energy: -67.909 flat angles C4'-P-C4' energy: -72.483 flat angles P-C4'-P energy: -36.804 tors. eta vs tors. theta energy: -83.360 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -1207.910152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.910152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.310152 (E_RNA) where: Base-Base interactions energy: -671.874 where: short stacking energy: -265.625 Base-Backbone interact. energy: -1.013 local terms energy: -279.423335 where: bonds (distance) C4'-P energy: -51.586 bonds (distance) P-C4' energy: -60.785 flat angles C4'-P-C4' energy: -63.562 flat angles P-C4'-P energy: -33.292 tors. eta vs tors. theta energy: -70.198 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1527.726409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.726409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.326409 (E_RNA) where: Base-Base interactions energy: -885.994 where: short stacking energy: -382.174 Base-Backbone interact. energy: -1.188 local terms energy: -383.144090 where: bonds (distance) C4'-P energy: -65.412 bonds (distance) P-C4' energy: -64.967 flat angles C4'-P-C4' energy: -78.281 flat angles P-C4'-P energy: -58.485 tors. eta vs tors. theta energy: -115.999 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1496.427430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.427430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.227430 (E_RNA) where: Base-Base interactions energy: -867.938 where: short stacking energy: -355.904 Base-Backbone interact. energy: -0.772 local terms energy: -368.517878 where: bonds (distance) C4'-P energy: -69.618 bonds (distance) P-C4' energy: -64.112 flat angles C4'-P-C4' energy: -77.472 flat angles P-C4'-P energy: -51.497 tors. eta vs tors. theta energy: -105.819 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -1463.215411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.215411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.815411 (E_RNA) where: Base-Base interactions energy: -836.387 where: short stacking energy: -356.137 Base-Backbone interact. energy: 0.110 local terms energy: -369.538853 where: bonds (distance) C4'-P energy: -68.760 bonds (distance) P-C4' energy: -61.608 flat angles C4'-P-C4' energy: -81.758 flat angles P-C4'-P energy: -53.211 tors. eta vs tors. theta energy: -104.202 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -1445.755704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.755704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.155704 (E_RNA) where: Base-Base interactions energy: -832.064 where: short stacking energy: -339.372 Base-Backbone interact. energy: -2.070 local terms energy: -356.021695 where: bonds (distance) C4'-P energy: -61.869 bonds (distance) P-C4' energy: -63.852 flat angles C4'-P-C4' energy: -71.288 flat angles P-C4'-P energy: -51.556 tors. eta vs tors. theta energy: -107.458 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -1390.806539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.806539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.406539 (E_RNA) where: Base-Base interactions energy: -791.895 where: short stacking energy: -317.064 Base-Backbone interact. energy: -0.352 local terms energy: -350.159415 where: bonds (distance) C4'-P energy: -61.335 bonds (distance) P-C4' energy: -64.747 flat angles C4'-P-C4' energy: -65.474 flat angles P-C4'-P energy: -53.209 tors. eta vs tors. theta energy: -105.394 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -1380.829211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.829211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.829211 (E_RNA) where: Base-Base interactions energy: -801.900 where: short stacking energy: -328.547 Base-Backbone interact. energy: -0.605 local terms energy: -326.324205 where: bonds (distance) C4'-P energy: -52.490 bonds (distance) P-C4' energy: -53.491 flat angles C4'-P-C4' energy: -67.539 flat angles P-C4'-P energy: -52.787 tors. eta vs tors. theta energy: -100.018 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -1352.582531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.582531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.582531 (E_RNA) where: Base-Base interactions energy: -774.848 where: short stacking energy: -314.345 Base-Backbone interact. energy: 3.267 local terms energy: -329.001255 where: bonds (distance) C4'-P energy: -49.825 bonds (distance) P-C4' energy: -66.659 flat angles C4'-P-C4' energy: -71.851 flat angles P-C4'-P energy: -47.350 tors. eta vs tors. theta energy: -93.317 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -1310.407569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.407569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.207569 (E_RNA) where: Base-Base interactions energy: -751.975 where: short stacking energy: -299.776 Base-Backbone interact. energy: -0.114 local terms energy: -308.118577 where: bonds (distance) C4'-P energy: -44.137 bonds (distance) P-C4' energy: -58.568 flat angles C4'-P-C4' energy: -63.003 flat angles P-C4'-P energy: -48.912 tors. eta vs tors. theta energy: -93.499 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -1266.147262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.147262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.547262 (E_RNA) where: Base-Base interactions energy: -717.920 where: short stacking energy: -283.462 Base-Backbone interact. energy: -1.407 local terms energy: -291.221122 where: bonds (distance) C4'-P energy: -58.433 bonds (distance) P-C4' energy: -50.511 flat angles C4'-P-C4' energy: -70.131 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -85.706 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -1235.482228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.482228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.682228 (E_RNA) where: Base-Base interactions energy: -690.251 where: short stacking energy: -275.752 Base-Backbone interact. energy: 2.356 local terms energy: -293.787212 where: bonds (distance) C4'-P energy: -45.210 bonds (distance) P-C4' energy: -64.637 flat angles C4'-P-C4' energy: -70.478 flat angles P-C4'-P energy: -40.538 tors. eta vs tors. theta energy: -72.924 Dist. restrs. and SS energy: -253.800 (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: 263 Temperature: 0.900000 Total energy: -1517.799828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.799828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.399828 (E_RNA) where: Base-Base interactions energy: -881.974 where: short stacking energy: -367.404 Base-Backbone interact. energy: -3.045 local terms energy: -375.380921 where: bonds (distance) C4'-P energy: -65.724 bonds (distance) P-C4' energy: -63.564 flat angles C4'-P-C4' energy: -79.001 flat angles P-C4'-P energy: -55.224 tors. eta vs tors. theta energy: -111.868 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1489.651785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.651785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.251785 (E_RNA) where: Base-Base interactions energy: -864.913 where: short stacking energy: -344.059 Base-Backbone interact. energy: -1.391 local terms energy: -365.947661 where: bonds (distance) C4'-P energy: -63.150 bonds (distance) P-C4' energy: -57.574 flat angles C4'-P-C4' energy: -80.813 flat angles P-C4'-P energy: -49.766 tors. eta vs tors. theta energy: -114.644 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -1461.468280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.468280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.268280 (E_RNA) where: Base-Base interactions energy: -837.965 where: short stacking energy: -353.465 Base-Backbone interact. energy: -0.111 local terms energy: -364.192041 where: bonds (distance) C4'-P energy: -64.534 bonds (distance) P-C4' energy: -60.135 flat angles C4'-P-C4' energy: -78.280 flat angles P-C4'-P energy: -51.354 tors. eta vs tors. theta energy: -109.889 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -1450.412786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.412786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.612786 (E_RNA) where: Base-Base interactions energy: -843.206 where: short stacking energy: -329.841 Base-Backbone interact. energy: -1.063 local terms energy: -361.343672 where: bonds (distance) C4'-P energy: -63.229 bonds (distance) P-C4' energy: -65.791 flat angles C4'-P-C4' energy: -72.599 flat angles P-C4'-P energy: -51.857 tors. eta vs tors. theta energy: -107.868 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -1390.723211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.723211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.923211 (E_RNA) where: Base-Base interactions energy: -806.566 where: short stacking energy: -326.632 Base-Backbone interact. energy: 0.041 local terms energy: -330.398501 where: bonds (distance) C4'-P energy: -47.613 bonds (distance) P-C4' energy: -59.568 flat angles C4'-P-C4' energy: -71.449 flat angles P-C4'-P energy: -49.467 tors. eta vs tors. theta energy: -102.300 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -1395.410731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.410731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.210731 (E_RNA) where: Base-Base interactions energy: -820.010 where: short stacking energy: -339.405 Base-Backbone interact. energy: -1.376 local terms energy: -323.824025 where: bonds (distance) C4'-P energy: -55.412 bonds (distance) P-C4' energy: -53.396 flat angles C4'-P-C4' energy: -66.744 flat angles P-C4'-P energy: -48.857 tors. eta vs tors. theta energy: -99.415 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -1335.162333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.162333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.962333 (E_RNA) where: Base-Base interactions energy: -770.876 where: short stacking energy: -308.407 Base-Backbone interact. energy: 0.905 local terms energy: -314.991019 where: bonds (distance) C4'-P energy: -59.966 bonds (distance) P-C4' energy: -54.020 flat angles C4'-P-C4' energy: -74.296 flat angles P-C4'-P energy: -36.618 tors. eta vs tors. theta energy: -90.091 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -1312.330496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.330496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.730496 (E_RNA) where: Base-Base interactions energy: -751.848 where: short stacking energy: -295.247 Base-Backbone interact. energy: -0.049 local terms energy: -304.832625 where: bonds (distance) C4'-P energy: -60.914 bonds (distance) P-C4' energy: -41.660 flat angles C4'-P-C4' energy: -73.403 flat angles P-C4'-P energy: -32.618 tors. eta vs tors. theta energy: -96.237 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -1309.435136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.435136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.235136 (E_RNA) where: Base-Base interactions energy: -739.887 where: short stacking energy: -311.909 Base-Backbone interact. energy: -3.460 local terms energy: -315.887856 where: bonds (distance) C4'-P energy: -50.462 bonds (distance) P-C4' energy: -59.446 flat angles C4'-P-C4' energy: -64.786 flat angles P-C4'-P energy: -46.179 tors. eta vs tors. theta energy: -95.015 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -1200.224140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.224140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.824140 (E_RNA) where: Base-Base interactions energy: -675.333 where: short stacking energy: -261.101 Base-Backbone interact. energy: -2.056 local terms energy: -274.434937 where: bonds (distance) C4'-P energy: -50.637 bonds (distance) P-C4' energy: -47.351 flat angles C4'-P-C4' energy: -63.494 flat angles P-C4'-P energy: -41.108 tors. eta vs tors. theta energy: -71.844 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1527.154077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.154077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.954077 (E_RNA) where: Base-Base interactions energy: -881.724 where: short stacking energy: -362.982 Base-Backbone interact. energy: 1.460 local terms energy: -387.689400 where: bonds (distance) C4'-P energy: -74.284 bonds (distance) P-C4' energy: -61.645 flat angles C4'-P-C4' energy: -84.417 flat angles P-C4'-P energy: -58.346 tors. eta vs tors. theta energy: -108.997 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1495.931860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.931860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.531860 (E_RNA) where: Base-Base interactions energy: -848.951 where: short stacking energy: -364.706 Base-Backbone interact. energy: -0.114 local terms energy: -389.466546 where: bonds (distance) C4'-P energy: -77.100 bonds (distance) P-C4' energy: -71.724 flat angles C4'-P-C4' energy: -76.388 flat angles P-C4'-P energy: -49.695 tors. eta vs tors. theta energy: -114.559 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -1454.847536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.847536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.247536 (E_RNA) where: Base-Base interactions energy: -840.170 where: short stacking energy: -345.812 Base-Backbone interact. energy: 0.731 local terms energy: -359.808012 where: bonds (distance) C4'-P energy: -60.422 bonds (distance) P-C4' energy: -73.434 flat angles C4'-P-C4' energy: -71.679 flat angles P-C4'-P energy: -52.087 tors. eta vs tors. theta energy: -102.186 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -1430.610403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.610403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.410403 (E_RNA) where: Base-Base interactions energy: -820.552 where: short stacking energy: -337.740 Base-Backbone interact. energy: -0.126 local terms energy: -359.732583 where: bonds (distance) C4'-P energy: -59.047 bonds (distance) P-C4' energy: -67.073 flat angles C4'-P-C4' energy: -73.364 flat angles P-C4'-P energy: -50.175 tors. eta vs tors. theta energy: -110.074 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -1397.905532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.905532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.905532 (E_RNA) where: Base-Base interactions energy: -778.758 where: short stacking energy: -318.671 Base-Backbone interact. energy: -0.796 local terms energy: -366.351748 where: bonds (distance) C4'-P energy: -61.006 bonds (distance) P-C4' energy: -73.216 flat angles C4'-P-C4' energy: -80.529 flat angles P-C4'-P energy: -43.475 tors. eta vs tors. theta energy: -108.126 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -1377.763990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.763990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.963990 (E_RNA) where: Base-Base interactions energy: -796.885 where: short stacking energy: -334.826 Base-Backbone interact. energy: -0.941 local terms energy: -326.138514 where: bonds (distance) C4'-P energy: -57.881 bonds (distance) P-C4' energy: -67.197 flat angles C4'-P-C4' energy: -59.521 flat angles P-C4'-P energy: -43.661 tors. eta vs tors. theta energy: -97.879 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -1328.718786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.718786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.718786 (E_RNA) where: Base-Base interactions energy: -778.377 where: short stacking energy: -304.489 Base-Backbone interact. energy: -1.652 local terms energy: -296.690048 where: bonds (distance) C4'-P energy: -49.289 bonds (distance) P-C4' energy: -45.539 flat angles C4'-P-C4' energy: -69.495 flat angles P-C4'-P energy: -42.757 tors. eta vs tors. theta energy: -89.610 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -1303.390864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.390864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.990864 (E_RNA) where: Base-Base interactions energy: -751.626 where: short stacking energy: -315.844 Base-Backbone interact. energy: 1.701 local terms energy: -305.065313 where: bonds (distance) C4'-P energy: -47.140 bonds (distance) P-C4' energy: -63.435 flat angles C4'-P-C4' energy: -62.981 flat angles P-C4'-P energy: -46.546 tors. eta vs tors. theta energy: -84.962 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -1315.529953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.529953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.329953 (E_RNA) where: Base-Base interactions energy: -752.901 where: short stacking energy: -308.284 Base-Backbone interact. energy: -1.168 local terms energy: -311.260391 where: bonds (distance) C4'-P energy: -54.871 bonds (distance) P-C4' energy: -46.611 flat angles C4'-P-C4' energy: -66.480 flat angles P-C4'-P energy: -45.585 tors. eta vs tors. theta energy: -97.714 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -1168.847134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.847134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.847134 (E_RNA) where: Base-Base interactions energy: -665.334 where: short stacking energy: -262.735 Base-Backbone interact. energy: -0.481 local terms energy: -260.031923 where: bonds (distance) C4'-P energy: -48.664 bonds (distance) P-C4' energy: -54.198 flat angles C4'-P-C4' energy: -62.087 flat angles P-C4'-P energy: -33.472 tors. eta vs tors. theta energy: -61.611 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1535.985047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.985047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.785047 (E_RNA) where: Base-Base interactions energy: -900.895 where: short stacking energy: -374.295 Base-Backbone interact. energy: -2.310 local terms energy: -373.580480 where: bonds (distance) C4'-P energy: -64.134 bonds (distance) P-C4' energy: -65.322 flat angles C4'-P-C4' energy: -83.002 flat angles P-C4'-P energy: -48.645 tors. eta vs tors. theta energy: -112.478 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -1470.338006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.338006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.738006 (E_RNA) where: Base-Base interactions energy: -858.683 where: short stacking energy: -351.009 Base-Backbone interact. energy: 0.111 local terms energy: -356.166334 where: bonds (distance) C4'-P energy: -75.368 bonds (distance) P-C4' energy: -55.459 flat angles C4'-P-C4' energy: -73.523 flat angles P-C4'-P energy: -49.478 tors. eta vs tors. theta energy: -102.339 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -1483.691970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.691970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.291970 (E_RNA) where: Base-Base interactions energy: -864.593 where: short stacking energy: -354.471 Base-Backbone interact. energy: -0.285 local terms energy: -361.413966 where: bonds (distance) C4'-P energy: -60.693 bonds (distance) P-C4' energy: -58.902 flat angles C4'-P-C4' energy: -78.476 flat angles P-C4'-P energy: -56.821 tors. eta vs tors. theta energy: -106.522 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -1439.485826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.485826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.885826 (E_RNA) where: Base-Base interactions energy: -832.324 where: short stacking energy: -356.148 Base-Backbone interact. energy: -0.886 local terms energy: -359.676012 where: bonds (distance) C4'-P energy: -57.228 bonds (distance) P-C4' energy: -74.174 flat angles C4'-P-C4' energy: -73.618 flat angles P-C4'-P energy: -51.289 tors. eta vs tors. theta energy: -103.366 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -1381.275352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.275352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.675352 (E_RNA) where: Base-Base interactions energy: -778.999 where: short stacking energy: -323.421 Base-Backbone interact. energy: 1.241 local terms energy: -347.917321 where: bonds (distance) C4'-P energy: -59.075 bonds (distance) P-C4' energy: -67.945 flat angles C4'-P-C4' energy: -76.110 flat angles P-C4'-P energy: -49.474 tors. eta vs tors. theta energy: -95.313 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -1402.879080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.879080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.879080 (E_RNA) where: Base-Base interactions energy: -820.215 where: short stacking energy: -343.205 Base-Backbone interact. energy: 3.500 local terms energy: -334.164726 where: bonds (distance) C4'-P energy: -54.474 bonds (distance) P-C4' energy: -63.073 flat angles C4'-P-C4' energy: -69.044 flat angles P-C4'-P energy: -49.007 tors. eta vs tors. theta energy: -98.567 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -1315.155969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.155969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.555969 (E_RNA) where: Base-Base interactions energy: -741.740 where: short stacking energy: -310.620 Base-Backbone interact. energy: -1.149 local terms energy: -316.666995 where: bonds (distance) C4'-P energy: -62.637 bonds (distance) P-C4' energy: -56.968 flat angles C4'-P-C4' energy: -74.303 flat angles P-C4'-P energy: -37.783 tors. eta vs tors. theta energy: -84.976 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -1335.104529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.104529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.904529 (E_RNA) where: Base-Base interactions energy: -749.674 where: short stacking energy: -331.115 Base-Backbone interact. energy: -0.691 local terms energy: -334.540071 where: bonds (distance) C4'-P energy: -67.488 bonds (distance) P-C4' energy: -51.437 flat angles C4'-P-C4' energy: -71.452 flat angles P-C4'-P energy: -49.431 tors. eta vs tors. theta energy: -94.732 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -1274.193802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.193802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.593802 (E_RNA) where: Base-Base interactions energy: -736.658 where: short stacking energy: -275.410 Base-Backbone interact. energy: -0.436 local terms energy: -290.500175 where: bonds (distance) C4'-P energy: -47.700 bonds (distance) P-C4' energy: -53.367 flat angles C4'-P-C4' energy: -63.608 flat angles P-C4'-P energy: -41.421 tors. eta vs tors. theta energy: -84.404 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -1195.446317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.446317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.046317 (E_RNA) where: Base-Base interactions energy: -659.717 where: short stacking energy: -265.257 Base-Backbone interact. energy: -0.444 local terms energy: -295.885886 where: bonds (distance) C4'-P energy: -63.587 bonds (distance) P-C4' energy: -54.471 flat angles C4'-P-C4' energy: -70.385 flat angles P-C4'-P energy: -42.545 tors. eta vs tors. theta energy: -64.897 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1515.147876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.147876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.747876 (E_RNA) where: Base-Base interactions energy: -872.896 where: short stacking energy: -361.242 Base-Backbone interact. energy: -0.634 local terms energy: -384.218003 where: bonds (distance) C4'-P energy: -72.636 bonds (distance) P-C4' energy: -68.066 flat angles C4'-P-C4' energy: -86.798 flat angles P-C4'-P energy: -43.469 tors. eta vs tors. theta energy: -113.248 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -1488.571062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.571062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.571062 (E_RNA) where: Base-Base interactions energy: -881.700 where: short stacking energy: -370.788 Base-Backbone interact. energy: -2.002 local terms energy: -352.869223 where: bonds (distance) C4'-P energy: -59.447 bonds (distance) P-C4' energy: -66.166 flat angles C4'-P-C4' energy: -70.755 flat angles P-C4'-P energy: -47.247 tors. eta vs tors. theta energy: -109.255 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -1476.405315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.405315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.805315 (E_RNA) where: Base-Base interactions energy: -854.373 where: short stacking energy: -352.596 Base-Backbone interact. energy: -0.077 local terms energy: -366.355811 where: bonds (distance) C4'-P energy: -62.655 bonds (distance) P-C4' energy: -73.458 flat angles C4'-P-C4' energy: -74.758 flat angles P-C4'-P energy: -48.313 tors. eta vs tors. theta energy: -107.173 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -1441.289417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.289417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.689417 (E_RNA) where: Base-Base interactions energy: -840.992 where: short stacking energy: -353.844 Base-Backbone interact. energy: -0.958 local terms energy: -343.739421 where: bonds (distance) C4'-P energy: -64.391 bonds (distance) P-C4' energy: -56.219 flat angles C4'-P-C4' energy: -63.074 flat angles P-C4'-P energy: -56.494 tors. eta vs tors. theta energy: -103.562 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -1406.787254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.787254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.187254 (E_RNA) where: Base-Base interactions energy: -801.795 where: short stacking energy: -312.882 Base-Backbone interact. energy: -1.009 local terms energy: -348.384042 where: bonds (distance) C4'-P energy: -69.023 bonds (distance) P-C4' energy: -68.427 flat angles C4'-P-C4' energy: -72.445 flat angles P-C4'-P energy: -45.098 tors. eta vs tors. theta energy: -93.391 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -1381.841869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.841869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.641869 (E_RNA) where: Base-Base interactions energy: -792.191 where: short stacking energy: -330.507 Base-Backbone interact. energy: -1.669 local terms energy: -328.782095 where: bonds (distance) C4'-P energy: -59.687 bonds (distance) P-C4' energy: -53.471 flat angles C4'-P-C4' energy: -78.083 flat angles P-C4'-P energy: -37.581 tors. eta vs tors. theta energy: -99.959 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -1348.103331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.103331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.703331 (E_RNA) where: Base-Base interactions energy: -791.732 where: short stacking energy: -333.811 Base-Backbone interact. energy: -1.535 local terms energy: -306.436812 where: bonds (distance) C4'-P energy: -59.556 bonds (distance) P-C4' energy: -49.162 flat angles C4'-P-C4' energy: -70.541 flat angles P-C4'-P energy: -35.960 tors. eta vs tors. theta energy: -91.218 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -1280.825243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.825243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.025243 (E_RNA) where: Base-Base interactions energy: -715.172 where: short stacking energy: -296.873 Base-Backbone interact. energy: -0.234 local terms energy: -311.619854 where: bonds (distance) C4'-P energy: -54.184 bonds (distance) P-C4' energy: -55.492 flat angles C4'-P-C4' energy: -56.534 flat angles P-C4'-P energy: -54.323 tors. eta vs tors. theta energy: -91.086 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -1213.127718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.127718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.527718 (E_RNA) where: Base-Base interactions energy: -681.814 where: short stacking energy: -251.272 Base-Backbone interact. energy: 0.604 local terms energy: -276.317459 where: bonds (distance) C4'-P energy: -53.127 bonds (distance) P-C4' energy: -60.267 flat angles C4'-P-C4' energy: -50.634 flat angles P-C4'-P energy: -41.571 tors. eta vs tors. theta energy: -70.718 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -1272.200076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.200076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.000076 (E_RNA) where: Base-Base interactions energy: -723.084 where: short stacking energy: -276.950 Base-Backbone interact. energy: -1.548 local terms energy: -297.368080 where: bonds (distance) C4'-P energy: -57.862 bonds (distance) P-C4' energy: -58.363 flat angles C4'-P-C4' energy: -62.194 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -92.826 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1501.992788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.992788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.792788 (E_RNA) where: Base-Base interactions energy: -860.369 where: short stacking energy: -347.219 Base-Backbone interact. energy: -0.931 local terms energy: -381.492057 where: bonds (distance) C4'-P energy: -65.676 bonds (distance) P-C4' energy: -70.522 flat angles C4'-P-C4' energy: -81.709 flat angles P-C4'-P energy: -57.198 tors. eta vs tors. theta energy: -106.388 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1503.460892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.460892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.860892 (E_RNA) where: Base-Base interactions energy: -896.378 where: short stacking energy: -366.660 Base-Backbone interact. energy: -0.647 local terms energy: -350.835325 where: bonds (distance) C4'-P energy: -58.329 bonds (distance) P-C4' energy: -57.344 flat angles C4'-P-C4' energy: -76.886 flat angles P-C4'-P energy: -52.410 tors. eta vs tors. theta energy: -105.866 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -1455.223961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.223961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.823961 (E_RNA) where: Base-Base interactions energy: -829.540 where: short stacking energy: -348.699 Base-Backbone interact. energy: -0.402 local terms energy: -367.882281 where: bonds (distance) C4'-P energy: -66.334 bonds (distance) P-C4' energy: -66.879 flat angles C4'-P-C4' energy: -76.826 flat angles P-C4'-P energy: -57.647 tors. eta vs tors. theta energy: -100.196 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -1422.006123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.006123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.406123 (E_RNA) where: Base-Base interactions energy: -815.727 where: short stacking energy: -336.922 Base-Backbone interact. energy: -0.588 local terms energy: -350.091376 where: bonds (distance) C4'-P energy: -62.856 bonds (distance) P-C4' energy: -58.585 flat angles C4'-P-C4' energy: -67.837 flat angles P-C4'-P energy: -49.249 tors. eta vs tors. theta energy: -111.564 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -1412.885546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.885546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.685546 (E_RNA) where: Base-Base interactions energy: -818.743 where: short stacking energy: -339.522 Base-Backbone interact. energy: -0.269 local terms energy: -343.673869 where: bonds (distance) C4'-P energy: -68.803 bonds (distance) P-C4' energy: -53.651 flat angles C4'-P-C4' energy: -69.827 flat angles P-C4'-P energy: -52.208 tors. eta vs tors. theta energy: -99.184 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -1392.705846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.705846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.305846 (E_RNA) where: Base-Base interactions energy: -802.410 where: short stacking energy: -341.438 Base-Backbone interact. energy: -0.650 local terms energy: -341.246192 where: bonds (distance) C4'-P energy: -59.222 bonds (distance) P-C4' energy: -60.867 flat angles C4'-P-C4' energy: -79.140 flat angles P-C4'-P energy: -39.756 tors. eta vs tors. theta energy: -102.261 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -1368.518114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.518114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.918114 (E_RNA) where: Base-Base interactions energy: -795.186 where: short stacking energy: -326.546 Base-Backbone interact. energy: -0.359 local terms energy: -317.372930 where: bonds (distance) C4'-P energy: -40.185 bonds (distance) P-C4' energy: -60.456 flat angles C4'-P-C4' energy: -70.540 flat angles P-C4'-P energy: -46.173 tors. eta vs tors. theta energy: -100.017 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -1268.155907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.155907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.755907 (E_RNA) where: Base-Base interactions energy: -742.471 where: short stacking energy: -283.064 Base-Backbone interact. energy: 6.432 local terms energy: -274.717032 where: bonds (distance) C4'-P energy: -46.512 bonds (distance) P-C4' energy: -53.645 flat angles C4'-P-C4' energy: -55.120 flat angles P-C4'-P energy: -44.389 tors. eta vs tors. theta energy: -75.051 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -1254.640006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.640006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.840006 (E_RNA) where: Base-Base interactions energy: -705.552 where: short stacking energy: -283.657 Base-Backbone interact. energy: -2.219 local terms energy: -293.068494 where: bonds (distance) C4'-P energy: -62.087 bonds (distance) P-C4' energy: -58.695 flat angles C4'-P-C4' energy: -56.538 flat angles P-C4'-P energy: -30.801 tors. eta vs tors. theta energy: -84.948 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -1241.800589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.800589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.200589 (E_RNA) where: Base-Base interactions energy: -722.836 where: short stacking energy: -277.353 Base-Backbone interact. energy: -0.850 local terms energy: -262.515035 where: bonds (distance) C4'-P energy: -39.260 bonds (distance) P-C4' energy: -51.535 flat angles C4'-P-C4' energy: -63.764 flat angles P-C4'-P energy: -35.961 tors. eta vs tors. theta energy: -71.994 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1495.226586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.226586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.826586 (E_RNA) where: Base-Base interactions energy: -860.404 where: short stacking energy: -351.444 Base-Backbone interact. energy: -1.566 local terms energy: -375.856614 where: bonds (distance) C4'-P energy: -62.927 bonds (distance) P-C4' energy: -77.957 flat angles C4'-P-C4' energy: -81.464 flat angles P-C4'-P energy: -49.692 tors. eta vs tors. theta energy: -103.815 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -1510.461561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.461561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.661561 (E_RNA) where: Base-Base interactions energy: -885.091 where: short stacking energy: -366.667 Base-Backbone interact. energy: -1.173 local terms energy: -370.396922 where: bonds (distance) C4'-P energy: -61.712 bonds (distance) P-C4' energy: -68.700 flat angles C4'-P-C4' energy: -75.114 flat angles P-C4'-P energy: -55.779 tors. eta vs tors. theta energy: -109.091 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -1433.312808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.312808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.912808 (E_RNA) where: Base-Base interactions energy: -828.942 where: short stacking energy: -348.485 Base-Backbone interact. energy: -0.833 local terms energy: -346.137976 where: bonds (distance) C4'-P energy: -62.166 bonds (distance) P-C4' energy: -63.280 flat angles C4'-P-C4' energy: -72.240 flat angles P-C4'-P energy: -46.944 tors. eta vs tors. theta energy: -101.507 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -1449.333967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.333967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.933967 (E_RNA) where: Base-Base interactions energy: -828.438 where: short stacking energy: -346.648 Base-Backbone interact. energy: -2.665 local terms energy: -360.830977 where: bonds (distance) C4'-P energy: -56.190 bonds (distance) P-C4' energy: -76.540 flat angles C4'-P-C4' energy: -74.631 flat angles P-C4'-P energy: -39.256 tors. eta vs tors. theta energy: -114.214 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -1428.059958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.059958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.259958 (E_RNA) where: Base-Base interactions energy: -809.197 where: short stacking energy: -339.855 Base-Backbone interact. energy: -1.288 local terms energy: -363.775345 where: bonds (distance) C4'-P energy: -60.382 bonds (distance) P-C4' energy: -71.012 flat angles C4'-P-C4' energy: -82.762 flat angles P-C4'-P energy: -48.451 tors. eta vs tors. theta energy: -101.169 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -1367.035688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.035688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.835688 (E_RNA) where: Base-Base interactions energy: -783.354 where: short stacking energy: -306.885 Base-Backbone interact. energy: -1.545 local terms energy: -331.937199 where: bonds (distance) C4'-P energy: -58.221 bonds (distance) P-C4' energy: -58.377 flat angles C4'-P-C4' energy: -74.723 flat angles P-C4'-P energy: -50.724 tors. eta vs tors. theta energy: -89.892 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -1309.717018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.717018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.917018 (E_RNA) where: Base-Base interactions energy: -734.293 where: short stacking energy: -280.216 Base-Backbone interact. energy: -0.831 local terms energy: -320.792996 where: bonds (distance) C4'-P energy: -55.241 bonds (distance) P-C4' energy: -60.919 flat angles C4'-P-C4' energy: -74.043 flat angles P-C4'-P energy: -47.527 tors. eta vs tors. theta energy: -83.062 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -1294.186015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.186015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.386015 (E_RNA) where: Base-Base interactions energy: -743.062 where: short stacking energy: -296.762 Base-Backbone interact. energy: -1.145 local terms energy: -296.178776 where: bonds (distance) C4'-P energy: -52.914 bonds (distance) P-C4' energy: -59.504 flat angles C4'-P-C4' energy: -65.937 flat angles P-C4'-P energy: -29.578 tors. eta vs tors. theta energy: -88.246 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -1304.245002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.245002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.045002 (E_RNA) where: Base-Base interactions energy: -763.740 where: short stacking energy: -304.370 Base-Backbone interact. energy: -0.188 local terms energy: -290.116689 where: bonds (distance) C4'-P energy: -49.225 bonds (distance) P-C4' energy: -50.828 flat angles C4'-P-C4' energy: -65.109 flat angles P-C4'-P energy: -32.234 tors. eta vs tors. theta energy: -92.721 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -1243.450456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.450456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.850456 (E_RNA) where: Base-Base interactions energy: -698.814 where: short stacking energy: -277.570 Base-Backbone interact. energy: -1.845 local terms energy: -296.192225 where: bonds (distance) C4'-P energy: -44.687 bonds (distance) P-C4' energy: -52.227 flat angles C4'-P-C4' energy: -73.314 flat angles P-C4'-P energy: -43.092 tors. eta vs tors. theta energy: -82.873 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1509.722993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.722993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.322993 (E_RNA) where: Base-Base interactions energy: -866.856 where: short stacking energy: -366.334 Base-Backbone interact. energy: -4.086 local terms energy: -381.380913 where: bonds (distance) C4'-P energy: -72.857 bonds (distance) P-C4' energy: -68.127 flat angles C4'-P-C4' energy: -74.156 flat angles P-C4'-P energy: -56.565 tors. eta vs tors. theta energy: -109.676 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -1498.907559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.907559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.107559 (E_RNA) where: Base-Base interactions energy: -869.651 where: short stacking energy: -368.003 Base-Backbone interact. energy: 0.192 local terms energy: -375.648509 where: bonds (distance) C4'-P energy: -62.126 bonds (distance) P-C4' energy: -67.642 flat angles C4'-P-C4' energy: -77.626 flat angles P-C4'-P energy: -56.741 tors. eta vs tors. theta energy: -111.514 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -1440.195577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.195577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.195577 (E_RNA) where: Base-Base interactions energy: -827.571 where: short stacking energy: -348.525 Base-Backbone interact. energy: -1.651 local terms energy: -358.974281 where: bonds (distance) C4'-P energy: -66.724 bonds (distance) P-C4' energy: -66.005 flat angles C4'-P-C4' energy: -67.270 flat angles P-C4'-P energy: -61.315 tors. eta vs tors. theta energy: -97.660 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -1430.517359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.517359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.717359 (E_RNA) where: Base-Base interactions energy: -827.564 where: short stacking energy: -341.332 Base-Backbone interact. energy: -1.508 local terms energy: -347.644893 where: bonds (distance) C4'-P energy: -66.715 bonds (distance) P-C4' energy: -52.399 flat angles C4'-P-C4' energy: -73.364 flat angles P-C4'-P energy: -49.275 tors. eta vs tors. theta energy: -105.892 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -1402.614599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.614599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.214599 (E_RNA) where: Base-Base interactions energy: -783.112 where: short stacking energy: -323.138 Base-Backbone interact. energy: -0.302 local terms energy: -361.800461 where: bonds (distance) C4'-P energy: -64.006 bonds (distance) P-C4' energy: -64.441 flat angles C4'-P-C4' energy: -79.343 flat angles P-C4'-P energy: -52.745 tors. eta vs tors. theta energy: -101.266 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -1396.755164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.755164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.955164 (E_RNA) where: Base-Base interactions energy: -814.632 where: short stacking energy: -321.976 Base-Backbone interact. energy: -0.905 local terms energy: -327.419055 where: bonds (distance) C4'-P energy: -54.377 bonds (distance) P-C4' energy: -55.153 flat angles C4'-P-C4' energy: -73.841 flat angles P-C4'-P energy: -42.205 tors. eta vs tors. theta energy: -101.843 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -1319.008390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.008390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.208390 (E_RNA) where: Base-Base interactions energy: -738.941 where: short stacking energy: -309.421 Base-Backbone interact. energy: -0.687 local terms energy: -325.580638 where: bonds (distance) C4'-P energy: -65.510 bonds (distance) P-C4' energy: -53.086 flat angles C4'-P-C4' energy: -73.794 flat angles P-C4'-P energy: -49.087 tors. eta vs tors. theta energy: -84.104 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -1262.650142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.650142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.050142 (E_RNA) where: Base-Base interactions energy: -732.015 where: short stacking energy: -301.364 Base-Backbone interact. energy: 2.014 local terms energy: -277.049531 where: bonds (distance) C4'-P energy: -47.991 bonds (distance) P-C4' energy: -54.849 flat angles C4'-P-C4' energy: -60.569 flat angles P-C4'-P energy: -29.331 tors. eta vs tors. theta energy: -84.310 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -1306.537026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.537026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.137026 (E_RNA) where: Base-Base interactions energy: -761.883 where: short stacking energy: -299.527 Base-Backbone interact. energy: -0.110 local terms energy: -287.144219 where: bonds (distance) C4'-P energy: -37.962 bonds (distance) P-C4' energy: -43.697 flat angles C4'-P-C4' energy: -66.461 flat angles P-C4'-P energy: -47.705 tors. eta vs tors. theta energy: -91.319 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -1228.702807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.702807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.102807 (E_RNA) where: Base-Base interactions energy: -684.300 where: short stacking energy: -292.822 Base-Backbone interact. energy: -1.425 local terms energy: -296.377848 where: bonds (distance) C4'-P energy: -44.730 bonds (distance) P-C4' energy: -54.333 flat angles C4'-P-C4' energy: -66.732 flat angles P-C4'-P energy: -49.612 tors. eta vs tors. theta energy: -80.972 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1519.737238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.737238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.337238 (E_RNA) where: Base-Base interactions energy: -879.457 where: short stacking energy: -371.238 Base-Backbone interact. energy: -0.893 local terms energy: -381.986654 where: bonds (distance) C4'-P energy: -66.382 bonds (distance) P-C4' energy: -69.364 flat angles C4'-P-C4' energy: -83.037 flat angles P-C4'-P energy: -51.889 tors. eta vs tors. theta energy: -111.315 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1482.528141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.528141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.728141 (E_RNA) where: Base-Base interactions energy: -855.115 where: short stacking energy: -349.497 Base-Backbone interact. energy: -1.907 local terms energy: -371.706151 where: bonds (distance) C4'-P energy: -67.836 bonds (distance) P-C4' energy: -72.298 flat angles C4'-P-C4' energy: -75.534 flat angles P-C4'-P energy: -46.765 tors. eta vs tors. theta energy: -109.274 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -1445.820226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.820226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.420226 (E_RNA) where: Base-Base interactions energy: -839.282 where: short stacking energy: -340.255 Base-Backbone interact. energy: -1.126 local terms energy: -348.012142 where: bonds (distance) C4'-P energy: -73.360 bonds (distance) P-C4' energy: -61.410 flat angles C4'-P-C4' energy: -71.978 flat angles P-C4'-P energy: -43.804 tors. eta vs tors. theta energy: -97.460 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -1424.474046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.474046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.074046 (E_RNA) where: Base-Base interactions energy: -812.369 where: short stacking energy: -344.840 Base-Backbone interact. energy: -1.309 local terms energy: -362.395715 where: bonds (distance) C4'-P energy: -62.503 bonds (distance) P-C4' energy: -65.834 flat angles C4'-P-C4' energy: -73.978 flat angles P-C4'-P energy: -56.460 tors. eta vs tors. theta energy: -103.622 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -1387.968688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.968688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.368688 (E_RNA) where: Base-Base interactions energy: -787.632 where: short stacking energy: -317.298 Base-Backbone interact. energy: -0.937 local terms energy: -343.800014 where: bonds (distance) C4'-P energy: -60.551 bonds (distance) P-C4' energy: -49.386 flat angles C4'-P-C4' energy: -76.771 flat angles P-C4'-P energy: -55.651 tors. eta vs tors. theta energy: -101.440 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -1408.416867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.416867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.616867 (E_RNA) where: Base-Base interactions energy: -818.049 where: short stacking energy: -325.844 Base-Backbone interact. energy: -1.091 local terms energy: -335.476645 where: bonds (distance) C4'-P energy: -62.229 bonds (distance) P-C4' energy: -59.326 flat angles C4'-P-C4' energy: -71.649 flat angles P-C4'-P energy: -34.911 tors. eta vs tors. theta energy: -107.362 Dist. restrs. and SS energy: -253.800 (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: 270 Temperature: 1.200000 Total energy: -1279.346785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.346785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.546785 (E_RNA) where: Base-Base interactions energy: -718.787 where: short stacking energy: -286.117 Base-Backbone interact. energy: -0.898 local terms energy: -305.861504 where: bonds (distance) C4'-P energy: -59.448 bonds (distance) P-C4' energy: -61.078 flat angles C4'-P-C4' energy: -55.902 flat angles P-C4'-P energy: -49.428 tors. eta vs tors. theta energy: -80.005 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -1277.298822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.298822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.498822 (E_RNA) where: Base-Base interactions energy: -731.273 where: short stacking energy: -289.687 Base-Backbone interact. energy: 0.436 local terms energy: -292.662451 where: bonds (distance) C4'-P energy: -44.288 bonds (distance) P-C4' energy: -55.587 flat angles C4'-P-C4' energy: -68.468 flat angles P-C4'-P energy: -45.266 tors. eta vs tors. theta energy: -79.054 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -1329.772550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.772550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.172550 (E_RNA) where: Base-Base interactions energy: -761.115 where: short stacking energy: -294.784 Base-Backbone interact. energy: -0.570 local terms energy: -312.487354 where: bonds (distance) C4'-P energy: -44.718 bonds (distance) P-C4' energy: -66.349 flat angles C4'-P-C4' energy: -66.301 flat angles P-C4'-P energy: -43.579 tors. eta vs tors. theta energy: -91.540 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -1213.237662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.237662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.237662 (E_RNA) where: Base-Base interactions energy: -671.251 where: short stacking energy: -268.948 Base-Backbone interact. energy: -1.108 local terms energy: -288.878373 where: bonds (distance) C4'-P energy: -59.572 bonds (distance) P-C4' energy: -53.961 flat angles C4'-P-C4' energy: -67.781 flat angles P-C4'-P energy: -31.297 tors. eta vs tors. theta energy: -76.267 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1504.473515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.473515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.673515 (E_RNA) where: Base-Base interactions energy: -900.946 where: short stacking energy: -368.682 Base-Backbone interact. energy: -3.216 local terms energy: -346.511731 where: bonds (distance) C4'-P energy: -54.645 bonds (distance) P-C4' energy: -59.937 flat angles C4'-P-C4' energy: -77.041 flat angles P-C4'-P energy: -48.605 tors. eta vs tors. theta energy: -106.284 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1491.949484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.949484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.949484 (E_RNA) where: Base-Base interactions energy: -880.521 where: short stacking energy: -364.816 Base-Backbone interact. energy: -0.481 local terms energy: -358.946948 where: bonds (distance) C4'-P energy: -56.213 bonds (distance) P-C4' energy: -66.771 flat angles C4'-P-C4' energy: -78.271 flat angles P-C4'-P energy: -54.943 tors. eta vs tors. theta energy: -102.750 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -1452.465190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.465190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.665190 (E_RNA) where: Base-Base interactions energy: -846.993 where: short stacking energy: -345.731 Base-Backbone interact. energy: -0.492 local terms energy: -351.180035 where: bonds (distance) C4'-P energy: -66.006 bonds (distance) P-C4' energy: -56.184 flat angles C4'-P-C4' energy: -69.717 flat angles P-C4'-P energy: -52.233 tors. eta vs tors. theta energy: -107.040 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -1437.268483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.268483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.068483 (E_RNA) where: Base-Base interactions energy: -822.197 where: short stacking energy: -350.588 Base-Backbone interact. energy: -0.711 local terms energy: -364.160399 where: bonds (distance) C4'-P energy: -64.600 bonds (distance) P-C4' energy: -57.497 flat angles C4'-P-C4' energy: -78.796 flat angles P-C4'-P energy: -62.770 tors. eta vs tors. theta energy: -100.497 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -1414.561940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.561940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.961940 (E_RNA) where: Base-Base interactions energy: -808.689 where: short stacking energy: -334.474 Base-Backbone interact. energy: -2.140 local terms energy: -348.133313 where: bonds (distance) C4'-P energy: -62.689 bonds (distance) P-C4' energy: -67.746 flat angles C4'-P-C4' energy: -68.293 flat angles P-C4'-P energy: -46.232 tors. eta vs tors. theta energy: -103.173 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -1363.342929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.342929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.142929 (E_RNA) where: Base-Base interactions energy: -772.068 where: short stacking energy: -306.007 Base-Backbone interact. energy: -1.529 local terms energy: -330.546116 where: bonds (distance) C4'-P energy: -58.259 bonds (distance) P-C4' energy: -53.084 flat angles C4'-P-C4' energy: -74.675 flat angles P-C4'-P energy: -51.379 tors. eta vs tors. theta energy: -93.148 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -1283.844474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.844474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.644474 (E_RNA) where: Base-Base interactions energy: -717.623 where: short stacking energy: -283.649 Base-Backbone interact. energy: -1.770 local terms energy: -314.252210 where: bonds (distance) C4'-P energy: -57.344 bonds (distance) P-C4' energy: -67.710 flat angles C4'-P-C4' energy: -62.236 flat angles P-C4'-P energy: -49.189 tors. eta vs tors. theta energy: -77.774 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -1339.876990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.876990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.276990 (E_RNA) where: Base-Base interactions energy: -769.965 where: short stacking energy: -309.494 Base-Backbone interact. energy: -0.757 local terms energy: -313.554679 where: bonds (distance) C4'-P energy: -52.261 bonds (distance) P-C4' energy: -62.337 flat angles C4'-P-C4' energy: -70.049 flat angles P-C4'-P energy: -42.566 tors. eta vs tors. theta energy: -86.341 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -1264.793718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.793718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.593718 (E_RNA) where: Base-Base interactions energy: -726.193 where: short stacking energy: -286.819 Base-Backbone interact. energy: 0.453 local terms energy: -288.853900 where: bonds (distance) C4'-P energy: -51.704 bonds (distance) P-C4' energy: -49.471 flat angles C4'-P-C4' energy: -73.856 flat angles P-C4'-P energy: -38.743 tors. eta vs tors. theta energy: -75.079 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -1241.816889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.816889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.016889 (E_RNA) where: Base-Base interactions energy: -714.932 where: short stacking energy: -283.512 Base-Backbone interact. energy: 1.018 local terms energy: -274.102797 where: bonds (distance) C4'-P energy: -49.403 bonds (distance) P-C4' energy: -42.318 flat angles C4'-P-C4' energy: -68.093 flat angles P-C4'-P energy: -34.694 tors. eta vs tors. theta energy: -79.594 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1532.569751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.569751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.369751 (E_RNA) where: Base-Base interactions energy: -900.106 where: short stacking energy: -386.688 Base-Backbone interact. energy: -0.214 local terms energy: -373.049319 where: bonds (distance) C4'-P energy: -67.206 bonds (distance) P-C4' energy: -64.050 flat angles C4'-P-C4' energy: -81.585 flat angles P-C4'-P energy: -50.721 tors. eta vs tors. theta energy: -109.487 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1488.449121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.449121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.849121 (E_RNA) where: Base-Base interactions energy: -872.229 where: short stacking energy: -357.256 Base-Backbone interact. energy: 0.174 local terms energy: -360.794074 where: bonds (distance) C4'-P energy: -54.299 bonds (distance) P-C4' energy: -71.911 flat angles C4'-P-C4' energy: -77.106 flat angles P-C4'-P energy: -52.117 tors. eta vs tors. theta energy: -105.362 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -1442.281478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.281478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.681478 (E_RNA) where: Base-Base interactions energy: -841.635 where: short stacking energy: -330.236 Base-Backbone interact. energy: -2.127 local terms energy: -342.918807 where: bonds (distance) C4'-P energy: -56.064 bonds (distance) P-C4' energy: -61.858 flat angles C4'-P-C4' energy: -79.894 flat angles P-C4'-P energy: -44.088 tors. eta vs tors. theta energy: -101.014 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -1437.473309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.473309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.873309 (E_RNA) where: Base-Base interactions energy: -822.318 where: short stacking energy: -351.209 Base-Backbone interact. energy: -2.031 local terms energy: -357.523737 where: bonds (distance) C4'-P energy: -59.009 bonds (distance) P-C4' energy: -65.906 flat angles C4'-P-C4' energy: -76.059 flat angles P-C4'-P energy: -50.042 tors. eta vs tors. theta energy: -106.509 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -1409.293529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.293529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.293529 (E_RNA) where: Base-Base interactions energy: -815.440 where: short stacking energy: -320.272 Base-Backbone interact. energy: 0.307 local terms energy: -342.160757 where: bonds (distance) C4'-P energy: -61.596 bonds (distance) P-C4' energy: -72.722 flat angles C4'-P-C4' energy: -65.188 flat angles P-C4'-P energy: -50.500 tors. eta vs tors. theta energy: -92.155 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -1385.931266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.931266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.531266 (E_RNA) where: Base-Base interactions energy: -800.056 where: short stacking energy: -333.432 Base-Backbone interact. energy: 1.935 local terms energy: -339.410580 where: bonds (distance) C4'-P energy: -60.672 bonds (distance) P-C4' energy: -55.062 flat angles C4'-P-C4' energy: -64.106 flat angles P-C4'-P energy: -53.328 tors. eta vs tors. theta energy: -106.242 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -1348.586676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.586676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.186676 (E_RNA) where: Base-Base interactions energy: -768.983 where: short stacking energy: -312.531 Base-Backbone interact. energy: -1.709 local terms energy: -320.494818 where: bonds (distance) C4'-P energy: -43.948 bonds (distance) P-C4' energy: -58.746 flat angles C4'-P-C4' energy: -77.358 flat angles P-C4'-P energy: -42.283 tors. eta vs tors. theta energy: -98.160 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -1277.984624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.984624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.584624 (E_RNA) where: Base-Base interactions energy: -709.674 where: short stacking energy: -272.325 Base-Backbone interact. energy: -0.834 local terms energy: -319.076774 where: bonds (distance) C4'-P energy: -61.413 bonds (distance) P-C4' energy: -60.739 flat angles C4'-P-C4' energy: -76.071 flat angles P-C4'-P energy: -43.366 tors. eta vs tors. theta energy: -77.487 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -1252.319996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.319996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.519996 (E_RNA) where: Base-Base interactions energy: -711.282 where: short stacking energy: -281.557 Base-Backbone interact. energy: -0.194 local terms energy: -287.044089 where: bonds (distance) C4'-P energy: -47.646 bonds (distance) P-C4' energy: -44.712 flat angles C4'-P-C4' energy: -61.530 flat angles P-C4'-P energy: -46.708 tors. eta vs tors. theta energy: -86.448 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -1229.634321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.634321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.434321 (E_RNA) where: Base-Base interactions energy: -704.367 where: short stacking energy: -276.835 Base-Backbone interact. energy: 0.523 local terms energy: -275.590342 where: bonds (distance) C4'-P energy: -51.327 bonds (distance) P-C4' energy: -48.459 flat angles C4'-P-C4' energy: -63.498 flat angles P-C4'-P energy: -38.670 tors. eta vs tors. theta energy: -73.636 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1520.452781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.452781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.052781 (E_RNA) where: Base-Base interactions energy: -888.606 where: short stacking energy: -360.973 Base-Backbone interact. energy: -1.223 local terms energy: -373.224616 where: bonds (distance) C4'-P energy: -69.447 bonds (distance) P-C4' energy: -62.440 flat angles C4'-P-C4' energy: -66.487 flat angles P-C4'-P energy: -63.427 tors. eta vs tors. theta energy: -111.423 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1488.687943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.687943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.887943 (E_RNA) where: Base-Base interactions energy: -870.634 where: short stacking energy: -366.214 Base-Backbone interact. energy: -3.454 local terms energy: -360.800224 where: bonds (distance) C4'-P energy: -55.084 bonds (distance) P-C4' energy: -67.434 flat angles C4'-P-C4' energy: -76.611 flat angles P-C4'-P energy: -56.065 tors. eta vs tors. theta energy: -105.605 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -1431.456639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.456639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.056639 (E_RNA) where: Base-Base interactions energy: -827.412 where: short stacking energy: -348.755 Base-Backbone interact. energy: 0.812 local terms energy: -347.456581 where: bonds (distance) C4'-P energy: -66.810 bonds (distance) P-C4' energy: -58.958 flat angles C4'-P-C4' energy: -74.294 flat angles P-C4'-P energy: -44.127 tors. eta vs tors. theta energy: -103.268 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -1433.353227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.353227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.753227 (E_RNA) where: Base-Base interactions energy: -832.315 where: short stacking energy: -347.608 Base-Backbone interact. energy: -0.342 local terms energy: -345.096437 where: bonds (distance) C4'-P energy: -55.096 bonds (distance) P-C4' energy: -69.482 flat angles C4'-P-C4' energy: -72.156 flat angles P-C4'-P energy: -48.160 tors. eta vs tors. theta energy: -100.202 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -1409.864651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.864651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.264651 (E_RNA) where: Base-Base interactions energy: -818.322 where: short stacking energy: -339.416 Base-Backbone interact. energy: 0.625 local terms energy: -345.567412 where: bonds (distance) C4'-P energy: -57.293 bonds (distance) P-C4' energy: -72.653 flat angles C4'-P-C4' energy: -72.672 flat angles P-C4'-P energy: -48.401 tors. eta vs tors. theta energy: -94.549 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -1371.369749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.369749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.369749 (E_RNA) where: Base-Base interactions energy: -767.900 where: short stacking energy: -328.776 Base-Backbone interact. energy: -2.771 local terms energy: -348.699494 where: bonds (distance) C4'-P energy: -65.300 bonds (distance) P-C4' energy: -54.350 flat angles C4'-P-C4' energy: -73.994 flat angles P-C4'-P energy: -48.206 tors. eta vs tors. theta energy: -106.849 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -1315.739869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.739869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.339869 (E_RNA) where: Base-Base interactions energy: -737.299 where: short stacking energy: -304.584 Base-Backbone interact. energy: -2.914 local terms energy: -327.127054 where: bonds (distance) C4'-P energy: -51.909 bonds (distance) P-C4' energy: -71.263 flat angles C4'-P-C4' energy: -66.570 flat angles P-C4'-P energy: -50.881 tors. eta vs tors. theta energy: -86.504 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -1263.905274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.905274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.505274 (E_RNA) where: Base-Base interactions energy: -721.761 where: short stacking energy: -288.008 Base-Backbone interact. energy: -1.618 local terms energy: -292.126220 where: bonds (distance) C4'-P energy: -59.726 bonds (distance) P-C4' energy: -48.003 flat angles C4'-P-C4' energy: -61.339 flat angles P-C4'-P energy: -39.653 tors. eta vs tors. theta energy: -83.406 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -1219.661425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.661425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.461425 (E_RNA) where: Base-Base interactions energy: -684.236 where: short stacking energy: -273.475 Base-Backbone interact. energy: -1.008 local terms energy: -284.217816 where: bonds (distance) C4'-P energy: -54.361 bonds (distance) P-C4' energy: -56.366 flat angles C4'-P-C4' energy: -63.592 flat angles P-C4'-P energy: -33.026 tors. eta vs tors. theta energy: -76.874 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -1225.356001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.356001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.156001 (E_RNA) where: Base-Base interactions energy: -672.286 where: short stacking energy: -265.963 Base-Backbone interact. energy: -1.335 local terms energy: -301.534927 where: bonds (distance) C4'-P energy: -56.324 bonds (distance) P-C4' energy: -54.525 flat angles C4'-P-C4' energy: -67.281 flat angles P-C4'-P energy: -40.808 tors. eta vs tors. theta energy: -82.596 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1520.875279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.875279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.675279 (E_RNA) where: Base-Base interactions energy: -880.461 where: short stacking energy: -363.853 Base-Backbone interact. energy: -1.808 local terms energy: -379.406448 where: bonds (distance) C4'-P energy: -62.790 bonds (distance) P-C4' energy: -69.249 flat angles C4'-P-C4' energy: -83.100 flat angles P-C4'-P energy: -51.642 tors. eta vs tors. theta energy: -112.625 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1511.207347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.207347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.807347 (E_RNA) where: Base-Base interactions energy: -888.743 where: short stacking energy: -361.398 Base-Backbone interact. energy: 0.921 local terms energy: -365.985461 where: bonds (distance) C4'-P energy: -62.016 bonds (distance) P-C4' energy: -68.250 flat angles C4'-P-C4' energy: -81.312 flat angles P-C4'-P energy: -53.847 tors. eta vs tors. theta energy: -100.559 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -1475.792923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.792923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.392923 (E_RNA) where: Base-Base interactions energy: -853.580 where: short stacking energy: -353.294 Base-Backbone interact. energy: -0.813 local terms energy: -364.000107 where: bonds (distance) C4'-P energy: -73.325 bonds (distance) P-C4' energy: -56.658 flat angles C4'-P-C4' energy: -77.249 flat angles P-C4'-P energy: -51.737 tors. eta vs tors. theta energy: -105.031 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -1434.616184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.616184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.816184 (E_RNA) where: Base-Base interactions energy: -809.942 where: short stacking energy: -346.777 Base-Backbone interact. energy: -0.137 local terms energy: -370.737310 where: bonds (distance) C4'-P energy: -67.095 bonds (distance) P-C4' energy: -59.088 flat angles C4'-P-C4' energy: -75.267 flat angles P-C4'-P energy: -56.093 tors. eta vs tors. theta energy: -113.194 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -1409.435305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.435305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.035305 (E_RNA) where: Base-Base interactions energy: -810.608 where: short stacking energy: -327.574 Base-Backbone interact. energy: 0.449 local terms energy: -341.876331 where: bonds (distance) C4'-P energy: -61.311 bonds (distance) P-C4' energy: -55.429 flat angles C4'-P-C4' energy: -78.233 flat angles P-C4'-P energy: -46.992 tors. eta vs tors. theta energy: -99.912 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -1364.127322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.127322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.527322 (E_RNA) where: Base-Base interactions energy: -792.277 where: short stacking energy: -325.729 Base-Backbone interact. energy: 1.639 local terms energy: -317.889351 where: bonds (distance) C4'-P energy: -58.934 bonds (distance) P-C4' energy: -44.447 flat angles C4'-P-C4' energy: -63.811 flat angles P-C4'-P energy: -53.118 tors. eta vs tors. theta energy: -97.579 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -1345.688036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.688036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.888036 (E_RNA) where: Base-Base interactions energy: -783.428 where: short stacking energy: -314.207 Base-Backbone interact. energy: -0.449 local terms energy: -308.011747 where: bonds (distance) C4'-P energy: -52.445 bonds (distance) P-C4' energy: -66.456 flat angles C4'-P-C4' energy: -68.308 flat angles P-C4'-P energy: -37.156 tors. eta vs tors. theta energy: -83.647 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -1267.223445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.223445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.423445 (E_RNA) where: Base-Base interactions energy: -743.552 where: short stacking energy: -290.494 Base-Backbone interact. energy: -1.396 local terms energy: -268.475226 where: bonds (distance) C4'-P energy: -55.968 bonds (distance) P-C4' energy: -48.338 flat angles C4'-P-C4' energy: -56.949 flat angles P-C4'-P energy: -30.220 tors. eta vs tors. theta energy: -77.001 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -1238.533476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.533476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.933476 (E_RNA) where: Base-Base interactions energy: -695.443 where: short stacking energy: -270.522 Base-Backbone interact. energy: -0.745 local terms energy: -295.746044 where: bonds (distance) C4'-P energy: -53.343 bonds (distance) P-C4' energy: -62.292 flat angles C4'-P-C4' energy: -61.202 flat angles P-C4'-P energy: -37.241 tors. eta vs tors. theta energy: -81.668 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -1237.791051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.791051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.191051 (E_RNA) where: Base-Base interactions energy: -684.012 where: short stacking energy: -290.379 Base-Backbone interact. energy: -1.818 local terms energy: -296.361148 where: bonds (distance) C4'-P energy: -56.840 bonds (distance) P-C4' energy: -63.724 flat angles C4'-P-C4' energy: -61.746 flat angles P-C4'-P energy: -34.751 tors. eta vs tors. theta energy: -79.301 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1525.988987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.988987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.788987 (E_RNA) where: Base-Base interactions energy: -865.087 where: short stacking energy: -356.952 Base-Backbone interact. energy: -2.333 local terms energy: -399.368664 where: bonds (distance) C4'-P energy: -74.613 bonds (distance) P-C4' energy: -73.838 flat angles C4'-P-C4' energy: -76.895 flat angles P-C4'-P energy: -62.914 tors. eta vs tors. theta energy: -111.108 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -1481.406282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.406282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.206282 (E_RNA) where: Base-Base interactions energy: -856.598 where: short stacking energy: -353.531 Base-Backbone interact. energy: -0.770 local terms energy: -364.838782 where: bonds (distance) C4'-P energy: -67.099 bonds (distance) P-C4' energy: -65.109 flat angles C4'-P-C4' energy: -78.726 flat angles P-C4'-P energy: -48.635 tors. eta vs tors. theta energy: -105.270 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -1453.057002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.057002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.457002 (E_RNA) where: Base-Base interactions energy: -842.965 where: short stacking energy: -343.990 Base-Backbone interact. energy: -0.813 local terms energy: -353.679400 where: bonds (distance) C4'-P energy: -61.083 bonds (distance) P-C4' energy: -65.431 flat angles C4'-P-C4' energy: -73.897 flat angles P-C4'-P energy: -50.726 tors. eta vs tors. theta energy: -102.542 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -1416.289418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.289418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.489418 (E_RNA) where: Base-Base interactions energy: -808.823 where: short stacking energy: -325.053 Base-Backbone interact. energy: -1.270 local terms energy: -352.396640 where: bonds (distance) C4'-P energy: -66.828 bonds (distance) P-C4' energy: -57.858 flat angles C4'-P-C4' energy: -80.635 flat angles P-C4'-P energy: -51.890 tors. eta vs tors. theta energy: -95.185 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -1360.404702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.404702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.604702 (E_RNA) where: Base-Base interactions energy: -773.930 where: short stacking energy: -314.462 Base-Backbone interact. energy: -2.259 local terms energy: -330.414939 where: bonds (distance) C4'-P energy: -63.657 bonds (distance) P-C4' energy: -55.107 flat angles C4'-P-C4' energy: -76.629 flat angles P-C4'-P energy: -47.365 tors. eta vs tors. theta energy: -87.657 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -1357.277358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.277358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.477358 (E_RNA) where: Base-Base interactions energy: -761.682 where: short stacking energy: -307.204 Base-Backbone interact. energy: -1.221 local terms energy: -340.574709 where: bonds (distance) C4'-P energy: -56.644 bonds (distance) P-C4' energy: -55.945 flat angles C4'-P-C4' energy: -79.403 flat angles P-C4'-P energy: -50.975 tors. eta vs tors. theta energy: -97.608 Dist. restrs. and SS energy: -253.800 (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: 275 Temperature: 1.200000 Total energy: -1308.420303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.420303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.020303 (E_RNA) where: Base-Base interactions energy: -743.273 where: short stacking energy: -304.723 Base-Backbone interact. energy: -1.019 local terms energy: -306.728543 where: bonds (distance) C4'-P energy: -54.863 bonds (distance) P-C4' energy: -54.932 flat angles C4'-P-C4' energy: -69.009 flat angles P-C4'-P energy: -41.011 tors. eta vs tors. theta energy: -86.914 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -1300.332794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.332794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.532794 (E_RNA) where: Base-Base interactions energy: -741.576 where: short stacking energy: -286.355 Base-Backbone interact. energy: 2.651 local terms energy: -307.607694 where: bonds (distance) C4'-P energy: -45.782 bonds (distance) P-C4' energy: -63.453 flat angles C4'-P-C4' energy: -62.738 flat angles P-C4'-P energy: -47.635 tors. eta vs tors. theta energy: -88.001 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -1262.950223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.950223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.350223 (E_RNA) where: Base-Base interactions energy: -719.049 where: short stacking energy: -275.887 Base-Backbone interact. energy: -0.131 local terms energy: -288.169902 where: bonds (distance) C4'-P energy: -50.537 bonds (distance) P-C4' energy: -60.230 flat angles C4'-P-C4' energy: -59.216 flat angles P-C4'-P energy: -48.512 tors. eta vs tors. theta energy: -69.675 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -1205.841814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.841814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.641814 (E_RNA) where: Base-Base interactions energy: -676.899 where: short stacking energy: -268.185 Base-Backbone interact. energy: 0.002 local terms energy: -278.744667 where: bonds (distance) C4'-P energy: -54.736 bonds (distance) P-C4' energy: -60.299 flat angles C4'-P-C4' energy: -53.218 flat angles P-C4'-P energy: -39.955 tors. eta vs tors. theta energy: -70.537 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1542.606332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.606332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.206332 (E_RNA) where: Base-Base interactions energy: -901.690 where: short stacking energy: -364.366 Base-Backbone interact. energy: -0.807 local terms energy: -382.708507 where: bonds (distance) C4'-P energy: -73.874 bonds (distance) P-C4' energy: -72.351 flat angles C4'-P-C4' energy: -75.933 flat angles P-C4'-P energy: -52.975 tors. eta vs tors. theta energy: -107.576 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1490.244237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.244237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.644237 (E_RNA) where: Base-Base interactions energy: -857.067 where: short stacking energy: -361.493 Base-Backbone interact. energy: -0.571 local terms energy: -377.006455 where: bonds (distance) C4'-P energy: -61.886 bonds (distance) P-C4' energy: -74.096 flat angles C4'-P-C4' energy: -84.231 flat angles P-C4'-P energy: -51.178 tors. eta vs tors. theta energy: -105.615 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -1459.778478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.778478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.578478 (E_RNA) where: Base-Base interactions energy: -845.254 where: short stacking energy: -360.037 Base-Backbone interact. energy: -0.250 local terms energy: -355.074249 where: bonds (distance) C4'-P energy: -72.429 bonds (distance) P-C4' energy: -60.949 flat angles C4'-P-C4' energy: -67.372 flat angles P-C4'-P energy: -46.922 tors. eta vs tors. theta energy: -107.401 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -1428.779243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.779243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.979243 (E_RNA) where: Base-Base interactions energy: -827.495 where: short stacking energy: -344.230 Base-Backbone interact. energy: -1.587 local terms energy: -345.896851 where: bonds (distance) C4'-P energy: -58.778 bonds (distance) P-C4' energy: -57.238 flat angles C4'-P-C4' energy: -74.438 flat angles P-C4'-P energy: -50.302 tors. eta vs tors. theta energy: -105.142 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -1379.743372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.743372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.743372 (E_RNA) where: Base-Base interactions energy: -785.046 where: short stacking energy: -315.725 Base-Backbone interact. energy: 0.343 local terms energy: -343.040012 where: bonds (distance) C4'-P energy: -64.548 bonds (distance) P-C4' energy: -64.123 flat angles C4'-P-C4' energy: -72.483 flat angles P-C4'-P energy: -48.784 tors. eta vs tors. theta energy: -93.101 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -1352.303028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.303028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.903028 (E_RNA) where: Base-Base interactions energy: -803.597 where: short stacking energy: -318.859 Base-Backbone interact. energy: -3.291 local terms energy: -297.015032 where: bonds (distance) C4'-P energy: -44.816 bonds (distance) P-C4' energy: -50.129 flat angles C4'-P-C4' energy: -68.782 flat angles P-C4'-P energy: -47.678 tors. eta vs tors. theta energy: -85.609 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -1323.421852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.421852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.221852 (E_RNA) where: Base-Base interactions energy: -744.388 where: short stacking energy: -289.373 Base-Backbone interact. energy: -2.097 local terms energy: -317.736866 where: bonds (distance) C4'-P energy: -53.950 bonds (distance) P-C4' energy: -73.084 flat angles C4'-P-C4' energy: -75.317 flat angles P-C4'-P energy: -39.167 tors. eta vs tors. theta energy: -76.219 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -1310.084385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.084385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.684385 (E_RNA) where: Base-Base interactions energy: -738.342 where: short stacking energy: -296.454 Base-Backbone interact. energy: 0.144 local terms energy: -323.487015 where: bonds (distance) C4'-P energy: -51.258 bonds (distance) P-C4' energy: -63.436 flat angles C4'-P-C4' energy: -74.584 flat angles P-C4'-P energy: -50.008 tors. eta vs tors. theta energy: -84.201 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -1269.230415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.230415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.830415 (E_RNA) where: Base-Base interactions energy: -738.109 where: short stacking energy: -288.887 Base-Backbone interact. energy: -0.102 local terms energy: -282.619558 where: bonds (distance) C4'-P energy: -51.584 bonds (distance) P-C4' energy: -49.106 flat angles C4'-P-C4' energy: -60.524 flat angles P-C4'-P energy: -40.184 tors. eta vs tors. theta energy: -81.222 Dist. restrs. and SS energy: -248.400 (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: 6 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -1225.084407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.084407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.084407 (E_RNA) where: Base-Base interactions energy: -688.217 where: short stacking energy: -277.644 Base-Backbone interact. energy: -1.049 local terms energy: -283.818683 where: bonds (distance) C4'-P energy: -51.606 bonds (distance) P-C4' energy: -60.641 flat angles C4'-P-C4' energy: -68.176 flat angles P-C4'-P energy: -32.353 tors. eta vs tors. theta energy: -71.043 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1531.952712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.952712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.352712 (E_RNA) where: Base-Base interactions energy: -889.749 where: short stacking energy: -357.386 Base-Backbone interact. energy: -1.090 local terms energy: -385.514028 where: bonds (distance) C4'-P energy: -74.927 bonds (distance) P-C4' energy: -69.477 flat angles C4'-P-C4' energy: -84.014 flat angles P-C4'-P energy: -51.744 tors. eta vs tors. theta energy: -105.350 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1476.074152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.074152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.474152 (E_RNA) where: Base-Base interactions energy: -849.474 where: short stacking energy: -349.580 Base-Backbone interact. energy: -0.474 local terms energy: -370.526461 where: bonds (distance) C4'-P energy: -77.049 bonds (distance) P-C4' energy: -68.703 flat angles C4'-P-C4' energy: -77.701 flat angles P-C4'-P energy: -48.478 tors. eta vs tors. theta energy: -98.595 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -1452.505191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.505191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.305191 (E_RNA) where: Base-Base interactions energy: -836.401 where: short stacking energy: -343.527 Base-Backbone interact. energy: -1.067 local terms energy: -355.837318 where: bonds (distance) C4'-P energy: -69.517 bonds (distance) P-C4' energy: -71.333 flat angles C4'-P-C4' energy: -71.990 flat angles P-C4'-P energy: -42.464 tors. eta vs tors. theta energy: -100.533 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -1455.499587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.499587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.699587 (E_RNA) where: Base-Base interactions energy: -847.921 where: short stacking energy: -351.249 Base-Backbone interact. energy: -1.170 local terms energy: -352.608738 where: bonds (distance) C4'-P energy: -59.202 bonds (distance) P-C4' energy: -59.638 flat angles C4'-P-C4' energy: -78.025 flat angles P-C4'-P energy: -45.429 tors. eta vs tors. theta energy: -110.316 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -1404.521116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.521116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.921116 (E_RNA) where: Base-Base interactions energy: -808.965 where: short stacking energy: -326.586 Base-Backbone interact. energy: -2.590 local terms energy: -337.365400 where: bonds (distance) C4'-P energy: -58.193 bonds (distance) P-C4' energy: -56.060 flat angles C4'-P-C4' energy: -75.247 flat angles P-C4'-P energy: -46.046 tors. eta vs tors. theta energy: -101.819 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -1343.043349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.043349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.443349 (E_RNA) where: Base-Base interactions energy: -763.687 where: short stacking energy: -312.630 Base-Backbone interact. energy: -0.035 local terms energy: -323.720994 where: bonds (distance) C4'-P energy: -61.374 bonds (distance) P-C4' energy: -61.938 flat angles C4'-P-C4' energy: -70.316 flat angles P-C4'-P energy: -46.250 tors. eta vs tors. theta energy: -83.843 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -1308.169476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.169476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.169476 (E_RNA) where: Base-Base interactions energy: -758.076 where: short stacking energy: -292.380 Base-Backbone interact. energy: -2.139 local terms energy: -295.954839 where: bonds (distance) C4'-P energy: -53.036 bonds (distance) P-C4' energy: -56.603 flat angles C4'-P-C4' energy: -61.106 flat angles P-C4'-P energy: -41.510 tors. eta vs tors. theta energy: -83.700 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -1292.584372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.584372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.784372 (E_RNA) where: Base-Base interactions energy: -730.546 where: short stacking energy: -309.056 Base-Backbone interact. energy: -0.909 local terms energy: -307.328961 where: bonds (distance) C4'-P energy: -47.105 bonds (distance) P-C4' energy: -50.258 flat angles C4'-P-C4' energy: -74.608 flat angles P-C4'-P energy: -43.578 tors. eta vs tors. theta energy: -91.779 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -1314.377125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.377125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.377125 (E_RNA) where: Base-Base interactions energy: -757.788 where: short stacking energy: -299.757 Base-Backbone interact. energy: -0.300 local terms energy: -304.289604 where: bonds (distance) C4'-P energy: -58.208 bonds (distance) P-C4' energy: -50.902 flat angles C4'-P-C4' energy: -63.913 flat angles P-C4'-P energy: -45.485 tors. eta vs tors. theta energy: -85.782 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -1249.029173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.029173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.029173 (E_RNA) where: Base-Base interactions energy: -717.749 where: short stacking energy: -284.425 Base-Backbone interact. energy: -0.835 local terms energy: -278.445391 where: bonds (distance) C4'-P energy: -47.315 bonds (distance) P-C4' energy: -41.981 flat angles C4'-P-C4' energy: -68.792 flat angles P-C4'-P energy: -44.991 tors. eta vs tors. theta energy: -75.367 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1504.573072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.573072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.573072 (E_RNA) where: Base-Base interactions energy: -867.389 where: short stacking energy: -372.689 Base-Backbone interact. energy: -0.082 local terms energy: -385.101606 where: bonds (distance) C4'-P energy: -70.478 bonds (distance) P-C4' energy: -61.170 flat angles C4'-P-C4' energy: -83.242 flat angles P-C4'-P energy: -57.989 tors. eta vs tors. theta energy: -112.223 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1488.797537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.797537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.597537 (E_RNA) where: Base-Base interactions energy: -875.195 where: short stacking energy: -341.825 Base-Backbone interact. energy: 0.937 local terms energy: -355.338793 where: bonds (distance) C4'-P energy: -61.895 bonds (distance) P-C4' energy: -61.205 flat angles C4'-P-C4' energy: -68.305 flat angles P-C4'-P energy: -54.605 tors. eta vs tors. theta energy: -109.329 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -1439.246132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.246132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.846132 (E_RNA) where: Base-Base interactions energy: -849.100 where: short stacking energy: -350.870 Base-Backbone interact. energy: -0.101 local terms energy: -341.645002 where: bonds (distance) C4'-P energy: -62.266 bonds (distance) P-C4' energy: -59.720 flat angles C4'-P-C4' energy: -68.000 flat angles P-C4'-P energy: -54.797 tors. eta vs tors. theta energy: -96.863 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -1423.043825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.043825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.643825 (E_RNA) where: Base-Base interactions energy: -826.352 where: short stacking energy: -346.548 Base-Backbone interact. energy: -1.105 local terms energy: -338.187122 where: bonds (distance) C4'-P energy: -61.525 bonds (distance) P-C4' energy: -55.365 flat angles C4'-P-C4' energy: -72.777 flat angles P-C4'-P energy: -49.803 tors. eta vs tors. theta energy: -98.717 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -1381.135776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.135776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.535776 (E_RNA) where: Base-Base interactions energy: -786.649 where: short stacking energy: -331.770 Base-Backbone interact. energy: 1.509 local terms energy: -340.395744 where: bonds (distance) C4'-P energy: -57.772 bonds (distance) P-C4' energy: -58.905 flat angles C4'-P-C4' energy: -71.537 flat angles P-C4'-P energy: -49.504 tors. eta vs tors. theta energy: -102.677 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -1355.324158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.324158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.124158 (E_RNA) where: Base-Base interactions energy: -780.478 where: short stacking energy: -292.854 Base-Backbone interact. energy: -0.555 local terms energy: -315.091094 where: bonds (distance) C4'-P energy: -58.124 bonds (distance) P-C4' energy: -58.833 flat angles C4'-P-C4' energy: -65.890 flat angles P-C4'-P energy: -47.341 tors. eta vs tors. theta energy: -84.903 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -1319.928211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.928211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.528211 (E_RNA) where: Base-Base interactions energy: -759.668 where: short stacking energy: -305.291 Base-Backbone interact. energy: 1.925 local terms energy: -313.784781 where: bonds (distance) C4'-P energy: -58.964 bonds (distance) P-C4' energy: -56.596 flat angles C4'-P-C4' energy: -69.596 flat angles P-C4'-P energy: -43.683 tors. eta vs tors. theta energy: -84.945 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -1295.482810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.482810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.682810 (E_RNA) where: Base-Base interactions energy: -744.259 where: short stacking energy: -305.488 Base-Backbone interact. energy: -1.654 local terms energy: -295.769731 where: bonds (distance) C4'-P energy: -46.356 bonds (distance) P-C4' energy: -50.185 flat angles C4'-P-C4' energy: -69.374 flat angles P-C4'-P energy: -45.516 tors. eta vs tors. theta energy: -84.338 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -1248.965475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.965475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.165475 (E_RNA) where: Base-Base interactions energy: -712.077 where: short stacking energy: -281.230 Base-Backbone interact. energy: -1.503 local terms energy: -281.584985 where: bonds (distance) C4'-P energy: -47.848 bonds (distance) P-C4' energy: -59.232 flat angles C4'-P-C4' energy: -60.702 flat angles P-C4'-P energy: -36.617 tors. eta vs tors. theta energy: -77.187 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -1270.251409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.251409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.251409 (E_RNA) where: Base-Base interactions energy: -743.801 where: short stacking energy: -301.541 Base-Backbone interact. energy: -0.022 local terms energy: -274.428511 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -48.720 flat angles C4'-P-C4' energy: -71.765 flat angles P-C4'-P energy: -42.350 tors. eta vs tors. theta energy: -85.491 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1518.351846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.351846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.151846 (E_RNA) where: Base-Base interactions energy: -867.486 where: short stacking energy: -362.152 Base-Backbone interact. energy: -1.233 local terms energy: -390.433056 where: bonds (distance) C4'-P energy: -68.818 bonds (distance) P-C4' energy: -69.282 flat angles C4'-P-C4' energy: -75.972 flat angles P-C4'-P energy: -59.676 tors. eta vs tors. theta energy: -116.686 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1489.915251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.915251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.515251 (E_RNA) where: Base-Base interactions energy: -850.805 where: short stacking energy: -362.832 Base-Backbone interact. energy: 0.211 local terms energy: -381.921654 where: bonds (distance) C4'-P energy: -67.661 bonds (distance) P-C4' energy: -73.448 flat angles C4'-P-C4' energy: -68.486 flat angles P-C4'-P energy: -63.397 tors. eta vs tors. theta energy: -108.930 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -1478.336890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.336890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.736890 (E_RNA) where: Base-Base interactions energy: -858.891 where: short stacking energy: -337.634 Base-Backbone interact. energy: -0.283 local terms energy: -363.562922 where: bonds (distance) C4'-P energy: -57.928 bonds (distance) P-C4' energy: -69.838 flat angles C4'-P-C4' energy: -72.814 flat angles P-C4'-P energy: -54.291 tors. eta vs tors. theta energy: -108.692 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -1428.564221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.564221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.964221 (E_RNA) where: Base-Base interactions energy: -827.417 where: short stacking energy: -329.165 Base-Backbone interact. energy: 0.592 local terms energy: -346.138947 where: bonds (distance) C4'-P energy: -73.941 bonds (distance) P-C4' energy: -62.225 flat angles C4'-P-C4' energy: -71.422 flat angles P-C4'-P energy: -43.241 tors. eta vs tors. theta energy: -95.309 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -1407.487168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.487168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.887168 (E_RNA) where: Base-Base interactions energy: -808.419 where: short stacking energy: -333.469 Base-Backbone interact. energy: -0.424 local terms energy: -343.043895 where: bonds (distance) C4'-P energy: -45.142 bonds (distance) P-C4' energy: -61.972 flat angles C4'-P-C4' energy: -72.060 flat angles P-C4'-P energy: -57.657 tors. eta vs tors. theta energy: -106.212 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -1354.223965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.223965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.423965 (E_RNA) where: Base-Base interactions energy: -761.616 where: short stacking energy: -308.501 Base-Backbone interact. energy: -0.367 local terms energy: -347.440455 where: bonds (distance) C4'-P energy: -53.403 bonds (distance) P-C4' energy: -67.252 flat angles C4'-P-C4' energy: -76.201 flat angles P-C4'-P energy: -50.060 tors. eta vs tors. theta energy: -100.524 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -1327.969086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.969086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.169086 (E_RNA) where: Base-Base interactions energy: -785.009 where: short stacking energy: -316.463 Base-Backbone interact. energy: -2.244 local terms energy: -286.916177 where: bonds (distance) C4'-P energy: -51.214 bonds (distance) P-C4' energy: -45.819 flat angles C4'-P-C4' energy: -70.859 flat angles P-C4'-P energy: -36.878 tors. eta vs tors. theta energy: -82.145 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -1287.754890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.754890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.954890 (E_RNA) where: Base-Base interactions energy: -727.330 where: short stacking energy: -306.346 Base-Backbone interact. energy: 1.445 local terms energy: -308.070315 where: bonds (distance) C4'-P energy: -61.202 bonds (distance) P-C4' energy: -53.244 flat angles C4'-P-C4' energy: -68.351 flat angles P-C4'-P energy: -41.172 tors. eta vs tors. theta energy: -84.102 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -1255.131221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.131221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.131221 (E_RNA) where: Base-Base interactions energy: -724.955 where: short stacking energy: -289.288 Base-Backbone interact. energy: -1.084 local terms energy: -277.091597 where: bonds (distance) C4'-P energy: -41.234 bonds (distance) P-C4' energy: -58.468 flat angles C4'-P-C4' energy: -65.243 flat angles P-C4'-P energy: -29.786 tors. eta vs tors. theta energy: -82.361 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -1242.790626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.790626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.590626 (E_RNA) where: Base-Base interactions energy: -690.225 where: short stacking energy: -271.796 Base-Backbone interact. energy: -2.540 local terms energy: -308.824989 where: bonds (distance) C4'-P energy: -42.686 bonds (distance) P-C4' energy: -68.141 flat angles C4'-P-C4' energy: -73.171 flat angles P-C4'-P energy: -41.763 tors. eta vs tors. theta energy: -83.063 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1514.119384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.119384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.719384 (E_RNA) where: Base-Base interactions energy: -881.536 where: short stacking energy: -366.849 Base-Backbone interact. energy: -0.979 local terms energy: -374.205225 where: bonds (distance) C4'-P energy: -70.330 bonds (distance) P-C4' energy: -68.820 flat angles C4'-P-C4' energy: -74.493 flat angles P-C4'-P energy: -52.423 tors. eta vs tors. theta energy: -108.139 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1497.576947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.576947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.776947 (E_RNA) where: Base-Base interactions energy: -872.484 where: short stacking energy: -370.336 Base-Backbone interact. energy: -0.392 local terms energy: -370.900184 where: bonds (distance) C4'-P energy: -77.419 bonds (distance) P-C4' energy: -64.156 flat angles C4'-P-C4' energy: -70.598 flat angles P-C4'-P energy: -46.542 tors. eta vs tors. theta energy: -112.185 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -1498.023760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.023760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.223760 (E_RNA) where: Base-Base interactions energy: -874.486 where: short stacking energy: -361.924 Base-Backbone interact. energy: -0.475 local terms energy: -369.262919 where: bonds (distance) C4'-P energy: -67.745 bonds (distance) P-C4' energy: -63.513 flat angles C4'-P-C4' energy: -77.538 flat angles P-C4'-P energy: -58.215 tors. eta vs tors. theta energy: -102.252 Dist. restrs. and SS energy: -253.800 (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: 280 Temperature: 1.050000 Total energy: -1434.294282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.294282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.694282 (E_RNA) where: Base-Base interactions energy: -821.981 where: short stacking energy: -337.263 Base-Backbone interact. energy: -0.525 local terms energy: -356.188704 where: bonds (distance) C4'-P energy: -64.931 bonds (distance) P-C4' energy: -61.428 flat angles C4'-P-C4' energy: -71.953 flat angles P-C4'-P energy: -57.141 tors. eta vs tors. theta energy: -100.736 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -1383.226029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.226029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.026029 (E_RNA) where: Base-Base interactions energy: -794.695 where: short stacking energy: -315.446 Base-Backbone interact. energy: -1.252 local terms energy: -337.079373 where: bonds (distance) C4'-P energy: -56.825 bonds (distance) P-C4' energy: -64.607 flat angles C4'-P-C4' energy: -72.356 flat angles P-C4'-P energy: -45.563 tors. eta vs tors. theta energy: -97.729 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -1376.023713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.023713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.423713 (E_RNA) where: Base-Base interactions energy: -803.770 where: short stacking energy: -328.839 Base-Backbone interact. energy: 0.924 local terms energy: -317.578468 where: bonds (distance) C4'-P energy: -55.389 bonds (distance) P-C4' energy: -53.933 flat angles C4'-P-C4' energy: -63.603 flat angles P-C4'-P energy: -41.126 tors. eta vs tors. theta energy: -103.528 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -1330.479169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.479169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.679169 (E_RNA) where: Base-Base interactions energy: -749.443 where: short stacking energy: -301.256 Base-Backbone interact. energy: -0.379 local terms energy: -326.856534 where: bonds (distance) C4'-P energy: -66.113 bonds (distance) P-C4' energy: -62.350 flat angles C4'-P-C4' energy: -65.766 flat angles P-C4'-P energy: -45.714 tors. eta vs tors. theta energy: -86.915 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -1300.614066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.614066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.814066 (E_RNA) where: Base-Base interactions energy: -742.250 where: short stacking energy: -302.322 Base-Backbone interact. energy: -0.406 local terms energy: -304.157845 where: bonds (distance) C4'-P energy: -51.415 bonds (distance) P-C4' energy: -49.795 flat angles C4'-P-C4' energy: -73.131 flat angles P-C4'-P energy: -45.971 tors. eta vs tors. theta energy: -83.845 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -1261.587096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.587096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.987096 (E_RNA) where: Base-Base interactions energy: -718.905 where: short stacking energy: -282.698 Base-Backbone interact. energy: -1.872 local terms energy: -285.210044 where: bonds (distance) C4'-P energy: -53.449 bonds (distance) P-C4' energy: -55.008 flat angles C4'-P-C4' energy: -66.571 flat angles P-C4'-P energy: -32.621 tors. eta vs tors. theta energy: -77.561 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -1242.310812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.310812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.910812 (E_RNA) where: Base-Base interactions energy: -711.932 where: short stacking energy: -277.565 Base-Backbone interact. energy: -2.387 local terms energy: -279.591927 where: bonds (distance) C4'-P energy: -50.258 bonds (distance) P-C4' energy: -53.999 flat angles C4'-P-C4' energy: -66.088 flat angles P-C4'-P energy: -37.057 tors. eta vs tors. theta energy: -72.190 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1493.515353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.515353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.915353 (E_RNA) where: Base-Base interactions energy: -872.803 where: short stacking energy: -359.643 Base-Backbone interact. energy: 0.328 local terms energy: -365.440989 where: bonds (distance) C4'-P energy: -70.453 bonds (distance) P-C4' energy: -61.683 flat angles C4'-P-C4' energy: -74.807 flat angles P-C4'-P energy: -49.812 tors. eta vs tors. theta energy: -108.685 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1491.080034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.080034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.080034 (E_RNA) where: Base-Base interactions energy: -877.223 where: short stacking energy: -359.653 Base-Backbone interact. energy: -0.053 local terms energy: -361.803876 where: bonds (distance) C4'-P energy: -62.893 bonds (distance) P-C4' energy: -64.101 flat angles C4'-P-C4' energy: -75.626 flat angles P-C4'-P energy: -48.578 tors. eta vs tors. theta energy: -110.606 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -1487.947395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.947395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.147395 (E_RNA) where: Base-Base interactions energy: -858.237 where: short stacking energy: -364.473 Base-Backbone interact. energy: -1.450 local terms energy: -374.460445 where: bonds (distance) C4'-P energy: -65.900 bonds (distance) P-C4' energy: -70.047 flat angles C4'-P-C4' energy: -78.282 flat angles P-C4'-P energy: -50.104 tors. eta vs tors. theta energy: -110.127 Dist. restrs. and SS energy: -253.800 (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: 281 Temperature: 1.050000 Total energy: -1444.213535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.213535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.813535 (E_RNA) where: Base-Base interactions energy: -836.890 where: short stacking energy: -356.145 Base-Backbone interact. energy: -0.119 local terms energy: -349.804137 where: bonds (distance) C4'-P energy: -65.408 bonds (distance) P-C4' energy: -62.396 flat angles C4'-P-C4' energy: -70.721 flat angles P-C4'-P energy: -38.879 tors. eta vs tors. theta energy: -112.400 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -1340.694358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.694358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.094358 (E_RNA) where: Base-Base interactions energy: -767.790 where: short stacking energy: -306.520 Base-Backbone interact. energy: -1.684 local terms energy: -315.621050 where: bonds (distance) C4'-P energy: -53.377 bonds (distance) P-C4' energy: -59.187 flat angles C4'-P-C4' energy: -72.956 flat angles P-C4'-P energy: -45.748 tors. eta vs tors. theta energy: -84.353 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -1369.535761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.535761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.535761 (E_RNA) where: Base-Base interactions energy: -781.375 where: short stacking energy: -313.127 Base-Backbone interact. energy: 1.282 local terms energy: -337.442090 where: bonds (distance) C4'-P energy: -61.993 bonds (distance) P-C4' energy: -67.523 flat angles C4'-P-C4' energy: -68.914 flat angles P-C4'-P energy: -50.818 tors. eta vs tors. theta energy: -88.194 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -1324.454429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.454429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.454429 (E_RNA) where: Base-Base interactions energy: -765.244 where: short stacking energy: -295.550 Base-Backbone interact. energy: -2.121 local terms energy: -305.088868 where: bonds (distance) C4'-P energy: -53.337 bonds (distance) P-C4' energy: -58.805 flat angles C4'-P-C4' energy: -65.841 flat angles P-C4'-P energy: -40.103 tors. eta vs tors. theta energy: -87.003 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -1308.786117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.786117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.586117 (E_RNA) where: Base-Base interactions energy: -749.425 where: short stacking energy: -312.410 Base-Backbone interact. energy: -0.554 local terms energy: -308.607009 where: bonds (distance) C4'-P energy: -51.655 bonds (distance) P-C4' energy: -69.750 flat angles C4'-P-C4' energy: -59.829 flat angles P-C4'-P energy: -44.823 tors. eta vs tors. theta energy: -82.550 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -1278.600306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.600306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.400306 (E_RNA) where: Base-Base interactions energy: -738.903 where: short stacking energy: -296.008 Base-Backbone interact. energy: -0.182 local terms energy: -280.315217 where: bonds (distance) C4'-P energy: -37.985 bonds (distance) P-C4' energy: -50.563 flat angles C4'-P-C4' energy: -66.597 flat angles P-C4'-P energy: -47.836 tors. eta vs tors. theta energy: -77.334 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -1264.540010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.540010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.740010 (E_RNA) where: Base-Base interactions energy: -719.024 where: short stacking energy: -299.881 Base-Backbone interact. energy: -1.655 local terms energy: -290.060582 where: bonds (distance) C4'-P energy: -53.560 bonds (distance) P-C4' energy: -44.512 flat angles C4'-P-C4' energy: -64.183 flat angles P-C4'-P energy: -47.719 tors. eta vs tors. theta energy: -80.087 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1513.603061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.603061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.403061 (E_RNA) where: Base-Base interactions energy: -877.304 where: short stacking energy: -352.426 Base-Backbone interact. energy: -1.032 local terms energy: -376.066883 where: bonds (distance) C4'-P energy: -72.262 bonds (distance) P-C4' energy: -65.692 flat angles C4'-P-C4' energy: -79.772 flat angles P-C4'-P energy: -58.967 tors. eta vs tors. theta energy: -99.375 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1489.016932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.016932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.416932 (E_RNA) where: Base-Base interactions energy: -845.355 where: short stacking energy: -353.818 Base-Backbone interact. energy: -0.464 local terms energy: -387.597499 where: bonds (distance) C4'-P energy: -72.078 bonds (distance) P-C4' energy: -66.803 flat angles C4'-P-C4' energy: -85.168 flat angles P-C4'-P energy: -58.622 tors. eta vs tors. theta energy: -104.927 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -1472.606771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.606771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.006771 (E_RNA) where: Base-Base interactions energy: -851.963 where: short stacking energy: -347.748 Base-Backbone interact. energy: -0.423 local terms energy: -364.620852 where: bonds (distance) C4'-P energy: -61.322 bonds (distance) P-C4' energy: -64.884 flat angles C4'-P-C4' energy: -77.513 flat angles P-C4'-P energy: -54.462 tors. eta vs tors. theta energy: -106.440 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -1465.454345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.454345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.854345 (E_RNA) where: Base-Base interactions energy: -851.847 where: short stacking energy: -348.724 Base-Backbone interact. energy: -1.052 local terms energy: -356.955802 where: bonds (distance) C4'-P energy: -50.798 bonds (distance) P-C4' energy: -66.870 flat angles C4'-P-C4' energy: -78.118 flat angles P-C4'-P energy: -49.338 tors. eta vs tors. theta energy: -111.832 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -1364.736521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.736521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.736521 (E_RNA) where: Base-Base interactions energy: -782.375 where: short stacking energy: -316.183 Base-Backbone interact. energy: -3.077 local terms energy: -327.285201 where: bonds (distance) C4'-P energy: -50.343 bonds (distance) P-C4' energy: -53.178 flat angles C4'-P-C4' energy: -74.948 flat angles P-C4'-P energy: -50.441 tors. eta vs tors. theta energy: -98.375 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -1336.610376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.610376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.610376 (E_RNA) where: Base-Base interactions energy: -766.328 where: short stacking energy: -302.866 Base-Backbone interact. energy: -0.919 local terms energy: -317.362648 where: bonds (distance) C4'-P energy: -62.590 bonds (distance) P-C4' energy: -58.021 flat angles C4'-P-C4' energy: -71.572 flat angles P-C4'-P energy: -44.331 tors. eta vs tors. theta energy: -80.849 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -1319.351327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.351327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.351327 (E_RNA) where: Base-Base interactions energy: -770.061 where: short stacking energy: -307.073 Base-Backbone interact. energy: 1.529 local terms energy: -298.818896 where: bonds (distance) C4'-P energy: -49.114 bonds (distance) P-C4' energy: -52.729 flat angles C4'-P-C4' energy: -62.736 flat angles P-C4'-P energy: -44.643 tors. eta vs tors. theta energy: -89.597 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -1292.647786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.647786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.847786 (E_RNA) where: Base-Base interactions energy: -765.031 where: short stacking energy: -305.664 Base-Backbone interact. energy: -1.396 local terms energy: -272.420453 where: bonds (distance) C4'-P energy: -49.566 bonds (distance) P-C4' energy: -40.309 flat angles C4'-P-C4' energy: -63.748 flat angles P-C4'-P energy: -34.220 tors. eta vs tors. theta energy: -84.577 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -1291.201924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.201924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.201924 (E_RNA) where: Base-Base interactions energy: -741.663 where: short stacking energy: -291.940 Base-Backbone interact. energy: -1.014 local terms energy: -296.524805 where: bonds (distance) C4'-P energy: -48.077 bonds (distance) P-C4' energy: -55.784 flat angles C4'-P-C4' energy: -65.645 flat angles P-C4'-P energy: -43.595 tors. eta vs tors. theta energy: -83.425 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -1215.089635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.089635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.489635 (E_RNA) where: Base-Base interactions energy: -671.845 where: short stacking energy: -266.334 Base-Backbone interact. energy: 0.218 local terms energy: -287.863187 where: bonds (distance) C4'-P energy: -51.056 bonds (distance) P-C4' energy: -55.950 flat angles C4'-P-C4' energy: -58.619 flat angles P-C4'-P energy: -48.029 tors. eta vs tors. theta energy: -74.209 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1494.490128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.490128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.090128 (E_RNA) where: Base-Base interactions energy: -859.150 where: short stacking energy: -360.364 Base-Backbone interact. energy: -0.853 local terms energy: -377.087003 where: bonds (distance) C4'-P energy: -61.607 bonds (distance) P-C4' energy: -71.823 flat angles C4'-P-C4' energy: -85.026 flat angles P-C4'-P energy: -53.038 tors. eta vs tors. theta energy: -105.594 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1471.250444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.250444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.050444 (E_RNA) where: Base-Base interactions energy: -838.976 where: short stacking energy: -356.881 Base-Backbone interact. energy: -1.697 local terms energy: -371.378014 where: bonds (distance) C4'-P energy: -62.084 bonds (distance) P-C4' energy: -70.224 flat angles C4'-P-C4' energy: -77.237 flat angles P-C4'-P energy: -52.906 tors. eta vs tors. theta energy: -108.927 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -1500.673819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.673819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.273819 (E_RNA) where: Base-Base interactions energy: -896.907 where: short stacking energy: -357.740 Base-Backbone interact. energy: -0.952 local terms energy: -345.414213 where: bonds (distance) C4'-P energy: -58.741 bonds (distance) P-C4' energy: -54.871 flat angles C4'-P-C4' energy: -77.554 flat angles P-C4'-P energy: -42.150 tors. eta vs tors. theta energy: -112.099 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -1422.826568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.826568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.226568 (E_RNA) where: Base-Base interactions energy: -814.442 where: short stacking energy: -340.001 Base-Backbone interact. energy: -0.104 local terms energy: -352.680163 where: bonds (distance) C4'-P energy: -67.896 bonds (distance) P-C4' energy: -63.685 flat angles C4'-P-C4' energy: -67.008 flat angles P-C4'-P energy: -44.942 tors. eta vs tors. theta energy: -109.148 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -1414.650435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.650435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.450435 (E_RNA) where: Base-Base interactions energy: -821.463 where: short stacking energy: -343.534 Base-Backbone interact. energy: -1.222 local terms energy: -332.765372 where: bonds (distance) C4'-P energy: -61.435 bonds (distance) P-C4' energy: -50.620 flat angles C4'-P-C4' energy: -70.532 flat angles P-C4'-P energy: -51.046 tors. eta vs tors. theta energy: -99.133 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -1340.244910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.244910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.644910 (E_RNA) where: Base-Base interactions energy: -759.728 where: short stacking energy: -304.958 Base-Backbone interact. energy: -1.501 local terms energy: -323.415725 where: bonds (distance) C4'-P energy: -51.112 bonds (distance) P-C4' energy: -67.151 flat angles C4'-P-C4' energy: -69.782 flat angles P-C4'-P energy: -51.105 tors. eta vs tors. theta energy: -84.266 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -1310.388254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.388254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.588254 (E_RNA) where: Base-Base interactions energy: -743.481 where: short stacking energy: -288.870 Base-Backbone interact. energy: -1.128 local terms energy: -311.978949 where: bonds (distance) C4'-P energy: -59.002 bonds (distance) P-C4' energy: -65.812 flat angles C4'-P-C4' energy: -70.041 flat angles P-C4'-P energy: -39.371 tors. eta vs tors. theta energy: -77.752 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -1321.439871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.439871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.439871 (E_RNA) where: Base-Base interactions energy: -757.850 where: short stacking energy: -301.915 Base-Backbone interact. energy: -0.781 local terms energy: -310.808493 where: bonds (distance) C4'-P energy: -52.840 bonds (distance) P-C4' energy: -53.892 flat angles C4'-P-C4' energy: -67.837 flat angles P-C4'-P energy: -52.198 tors. eta vs tors. theta energy: -84.041 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -1286.090068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.090068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.890068 (E_RNA) where: Base-Base interactions energy: -726.996 where: short stacking energy: -284.818 Base-Backbone interact. energy: 0.028 local terms energy: -299.922196 where: bonds (distance) C4'-P energy: -56.627 bonds (distance) P-C4' energy: -55.331 flat angles C4'-P-C4' energy: -53.640 flat angles P-C4'-P energy: -49.599 tors. eta vs tors. theta energy: -84.726 Dist. restrs. and SS energy: -259.200 (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: 6 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -1228.055845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.055845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.255845 (E_RNA) where: Base-Base interactions energy: -705.263 where: short stacking energy: -258.253 Base-Backbone interact. energy: 2.087 local terms energy: -271.079995 where: bonds (distance) C4'-P energy: -53.448 bonds (distance) P-C4' energy: -52.748 flat angles C4'-P-C4' energy: -51.117 flat angles P-C4'-P energy: -40.502 tors. eta vs tors. theta energy: -73.265 Dist. restrs. and SS energy: -253.800 (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: 284 Temperature: 0.900000 Total energy: -1511.671398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.671398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.071398 (E_RNA) where: Base-Base interactions energy: -881.570 where: short stacking energy: -360.413 Base-Backbone interact. energy: -1.255 local terms energy: -373.245823 where: bonds (distance) C4'-P energy: -61.678 bonds (distance) P-C4' energy: -66.333 flat angles C4'-P-C4' energy: -77.604 flat angles P-C4'-P energy: -51.077 tors. eta vs tors. theta energy: -116.553 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1457.093955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.093955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.693955 (E_RNA) where: Base-Base interactions energy: -818.359 where: short stacking energy: -335.741 Base-Backbone interact. energy: -3.085 local terms energy: -378.250348 where: bonds (distance) C4'-P energy: -71.016 bonds (distance) P-C4' energy: -72.725 flat angles C4'-P-C4' energy: -74.662 flat angles P-C4'-P energy: -60.535 tors. eta vs tors. theta energy: -99.313 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -1479.647760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.647760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.247760 (E_RNA) where: Base-Base interactions energy: -848.939 where: short stacking energy: -347.235 Base-Backbone interact. energy: -0.978 local terms energy: -372.331219 where: bonds (distance) C4'-P energy: -62.892 bonds (distance) P-C4' energy: -71.722 flat angles C4'-P-C4' energy: -81.218 flat angles P-C4'-P energy: -45.686 tors. eta vs tors. theta energy: -110.814 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -1455.085171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.085171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.885171 (E_RNA) where: Base-Base interactions energy: -841.363 where: short stacking energy: -366.383 Base-Backbone interact. energy: -1.097 local terms energy: -362.424831 where: bonds (distance) C4'-P energy: -60.630 bonds (distance) P-C4' energy: -66.757 flat angles C4'-P-C4' energy: -81.411 flat angles P-C4'-P energy: -45.432 tors. eta vs tors. theta energy: -108.194 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -1421.455379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.455379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.855379 (E_RNA) where: Base-Base interactions energy: -815.699 where: short stacking energy: -333.007 Base-Backbone interact. energy: -1.659 local terms energy: -348.497139 where: bonds (distance) C4'-P energy: -53.698 bonds (distance) P-C4' energy: -68.446 flat angles C4'-P-C4' energy: -69.920 flat angles P-C4'-P energy: -52.474 tors. eta vs tors. theta energy: -103.960 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -1306.667437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.667437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.067437 (E_RNA) where: Base-Base interactions energy: -749.277 where: short stacking energy: -304.378 Base-Backbone interact. energy: -2.114 local terms energy: -299.676222 where: bonds (distance) C4'-P energy: -55.353 bonds (distance) P-C4' energy: -48.844 flat angles C4'-P-C4' energy: -72.652 flat angles P-C4'-P energy: -47.284 tors. eta vs tors. theta energy: -75.545 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -1356.147706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.147706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.147706 (E_RNA) where: Base-Base interactions energy: -773.706 where: short stacking energy: -327.726 Base-Backbone interact. energy: -1.215 local terms energy: -329.226241 where: bonds (distance) C4'-P energy: -58.685 bonds (distance) P-C4' energy: -60.615 flat angles C4'-P-C4' energy: -65.861 flat angles P-C4'-P energy: -46.596 tors. eta vs tors. theta energy: -97.469 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -1329.483953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.483953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.883953 (E_RNA) where: Base-Base interactions energy: -760.237 where: short stacking energy: -319.166 Base-Backbone interact. energy: -2.849 local terms energy: -310.798326 where: bonds (distance) C4'-P energy: -51.287 bonds (distance) P-C4' energy: -48.915 flat angles C4'-P-C4' energy: -72.442 flat angles P-C4'-P energy: -42.014 tors. eta vs tors. theta energy: -96.140 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -1300.294280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.294280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.694280 (E_RNA) where: Base-Base interactions energy: -746.045 where: short stacking energy: -291.552 Base-Backbone interact. energy: 0.344 local terms energy: -298.993212 where: bonds (distance) C4'-P energy: -54.992 bonds (distance) P-C4' energy: -49.789 flat angles C4'-P-C4' energy: -58.749 flat angles P-C4'-P energy: -41.636 tors. eta vs tors. theta energy: -93.827 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -1267.509500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.509500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.909500 (E_RNA) where: Base-Base interactions energy: -715.066 where: short stacking energy: -276.186 Base-Backbone interact. energy: -1.395 local terms energy: -304.448490 where: bonds (distance) C4'-P energy: -48.200 bonds (distance) P-C4' energy: -60.688 flat angles C4'-P-C4' energy: -67.576 flat angles P-C4'-P energy: -43.425 tors. eta vs tors. theta energy: -84.559 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1514.961283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.961283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.361283 (E_RNA) where: Base-Base interactions energy: -875.458 where: short stacking energy: -369.929 Base-Backbone interact. energy: -0.236 local terms energy: -383.667458 where: bonds (distance) C4'-P energy: -62.508 bonds (distance) P-C4' energy: -73.951 flat angles C4'-P-C4' energy: -81.188 flat angles P-C4'-P energy: -59.785 tors. eta vs tors. theta energy: -106.237 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1495.937362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.937362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.137362 (E_RNA) where: Base-Base interactions energy: -861.963 where: short stacking energy: -345.409 Base-Backbone interact. energy: -2.601 local terms energy: -377.572947 where: bonds (distance) C4'-P energy: -72.789 bonds (distance) P-C4' energy: -59.096 flat angles C4'-P-C4' energy: -78.632 flat angles P-C4'-P energy: -57.182 tors. eta vs tors. theta energy: -109.873 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -1470.070099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.070099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.670099 (E_RNA) where: Base-Base interactions energy: -848.633 where: short stacking energy: -334.568 Base-Backbone interact. energy: -0.769 local terms energy: -363.267827 where: bonds (distance) C4'-P energy: -67.312 bonds (distance) P-C4' energy: -70.593 flat angles C4'-P-C4' energy: -73.861 flat angles P-C4'-P energy: -49.944 tors. eta vs tors. theta energy: -101.558 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -1453.163275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.163275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.563275 (E_RNA) where: Base-Base interactions energy: -846.479 where: short stacking energy: -358.798 Base-Backbone interact. energy: -1.237 local terms energy: -349.846635 where: bonds (distance) C4'-P energy: -68.227 bonds (distance) P-C4' energy: -58.922 flat angles C4'-P-C4' energy: -74.052 flat angles P-C4'-P energy: -45.616 tors. eta vs tors. theta energy: -103.029 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -1395.154252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.154252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.954252 (E_RNA) where: Base-Base interactions energy: -805.910 where: short stacking energy: -326.554 Base-Backbone interact. energy: 3.227 local terms energy: -342.270669 where: bonds (distance) C4'-P energy: -65.241 bonds (distance) P-C4' energy: -62.931 flat angles C4'-P-C4' energy: -70.696 flat angles P-C4'-P energy: -56.543 tors. eta vs tors. theta energy: -86.859 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -1370.414166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.414166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.414166 (E_RNA) where: Base-Base interactions energy: -795.120 where: short stacking energy: -322.319 Base-Backbone interact. energy: -1.467 local terms energy: -321.827494 where: bonds (distance) C4'-P energy: -52.782 bonds (distance) P-C4' energy: -65.412 flat angles C4'-P-C4' energy: -63.470 flat angles P-C4'-P energy: -38.488 tors. eta vs tors. theta energy: -101.676 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -1295.193485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.193485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.193485 (E_RNA) where: Base-Base interactions energy: -730.200 where: short stacking energy: -297.206 Base-Backbone interact. energy: -0.614 local terms energy: -312.379978 where: bonds (distance) C4'-P energy: -49.341 bonds (distance) P-C4' energy: -54.269 flat angles C4'-P-C4' energy: -69.638 flat angles P-C4'-P energy: -50.060 tors. eta vs tors. theta energy: -89.072 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -1297.357353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.357353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.157353 (E_RNA) where: Base-Base interactions energy: -736.699 where: short stacking energy: -313.040 Base-Backbone interact. energy: -1.298 local terms energy: -318.159569 where: bonds (distance) C4'-P energy: -61.312 bonds (distance) P-C4' energy: -50.718 flat angles C4'-P-C4' energy: -69.115 flat angles P-C4'-P energy: -43.164 tors. eta vs tors. theta energy: -93.850 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -1246.983947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.983947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.983947 (E_RNA) where: Base-Base interactions energy: -709.055 where: short stacking energy: -288.992 Base-Backbone interact. energy: -1.683 local terms energy: -293.246326 where: bonds (distance) C4'-P energy: -54.897 bonds (distance) P-C4' energy: -63.311 flat angles C4'-P-C4' energy: -61.560 flat angles P-C4'-P energy: -39.992 tors. eta vs tors. theta energy: -73.485 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -1262.250326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.250326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.250326 (E_RNA) where: Base-Base interactions energy: -731.183 where: short stacking energy: -294.780 Base-Backbone interact. energy: -1.684 local terms energy: -277.383242 where: bonds (distance) C4'-P energy: -45.086 bonds (distance) P-C4' energy: -59.426 flat angles C4'-P-C4' energy: -52.983 flat angles P-C4'-P energy: -42.076 tors. eta vs tors. theta energy: -77.813 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1512.429225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.429225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.029225 (E_RNA) where: Base-Base interactions energy: -882.823 where: short stacking energy: -366.604 Base-Backbone interact. energy: 0.424 local terms energy: -372.629998 where: bonds (distance) C4'-P energy: -64.235 bonds (distance) P-C4' energy: -68.796 flat angles C4'-P-C4' energy: -74.622 flat angles P-C4'-P energy: -53.453 tors. eta vs tors. theta energy: -111.524 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1482.266259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.266259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.666259 (E_RNA) where: Base-Base interactions energy: -844.225 where: short stacking energy: -343.218 Base-Backbone interact. energy: -0.660 local terms energy: -381.781138 where: bonds (distance) C4'-P energy: -58.873 bonds (distance) P-C4' energy: -70.743 flat angles C4'-P-C4' energy: -81.254 flat angles P-C4'-P energy: -57.215 tors. eta vs tors. theta energy: -113.695 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -1465.405996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.405996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.605996 (E_RNA) where: Base-Base interactions energy: -865.082 where: short stacking energy: -349.378 Base-Backbone interact. energy: 0.943 local terms energy: -347.466848 where: bonds (distance) C4'-P energy: -52.421 bonds (distance) P-C4' energy: -66.520 flat angles C4'-P-C4' energy: -74.767 flat angles P-C4'-P energy: -44.725 tors. eta vs tors. theta energy: -109.034 Dist. restrs. and SS energy: -253.800 (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: 286 Temperature: 1.050000 Total energy: -1432.667865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.667865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.867865 (E_RNA) where: Base-Base interactions energy: -829.484 where: short stacking energy: -344.930 Base-Backbone interact. energy: -0.484 local terms energy: -348.900219 where: bonds (distance) C4'-P energy: -67.118 bonds (distance) P-C4' energy: -62.612 flat angles C4'-P-C4' energy: -74.646 flat angles P-C4'-P energy: -43.019 tors. eta vs tors. theta energy: -101.506 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -1408.686660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.686660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.286660 (E_RNA) where: Base-Base interactions energy: -812.713 where: short stacking energy: -334.458 Base-Backbone interact. energy: -1.280 local terms energy: -337.294117 where: bonds (distance) C4'-P energy: -53.278 bonds (distance) P-C4' energy: -61.710 flat angles C4'-P-C4' energy: -64.542 flat angles P-C4'-P energy: -54.681 tors. eta vs tors. theta energy: -103.082 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -1373.092012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.092012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.492012 (E_RNA) where: Base-Base interactions energy: -792.144 where: short stacking energy: -329.822 Base-Backbone interact. energy: -0.595 local terms energy: -324.752889 where: bonds (distance) C4'-P energy: -53.955 bonds (distance) P-C4' energy: -52.479 flat angles C4'-P-C4' energy: -71.436 flat angles P-C4'-P energy: -47.708 tors. eta vs tors. theta energy: -99.174 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -1327.263593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.263593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.463593 (E_RNA) where: Base-Base interactions energy: -770.531 where: short stacking energy: -309.005 Base-Backbone interact. energy: -0.631 local terms energy: -302.301163 where: bonds (distance) C4'-P energy: -56.535 bonds (distance) P-C4' energy: -49.884 flat angles C4'-P-C4' energy: -58.683 flat angles P-C4'-P energy: -49.554 tors. eta vs tors. theta energy: -87.645 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -1268.137373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.137373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.937373 (E_RNA) where: Base-Base interactions energy: -706.718 where: short stacking energy: -282.862 Base-Backbone interact. energy: -0.342 local terms energy: -310.877377 where: bonds (distance) C4'-P energy: -60.580 bonds (distance) P-C4' energy: -55.738 flat angles C4'-P-C4' energy: -67.222 flat angles P-C4'-P energy: -47.864 tors. eta vs tors. theta energy: -79.473 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -1276.771823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.771823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.371823 (E_RNA) where: Base-Base interactions energy: -723.500 where: short stacking energy: -297.298 Base-Backbone interact. energy: 1.447 local terms energy: -297.319156 where: bonds (distance) C4'-P energy: -43.927 bonds (distance) P-C4' energy: -53.798 flat angles C4'-P-C4' energy: -66.491 flat angles P-C4'-P energy: -50.610 tors. eta vs tors. theta energy: -82.493 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -1247.542574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.542574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.142574 (E_RNA) where: Base-Base interactions energy: -706.241 where: short stacking energy: -271.657 Base-Backbone interact. energy: -0.248 local terms energy: -283.653782 where: bonds (distance) C4'-P energy: -57.714 bonds (distance) P-C4' energy: -44.729 flat angles C4'-P-C4' energy: -60.665 flat angles P-C4'-P energy: -47.445 tors. eta vs tors. theta energy: -73.100 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1514.671119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.671119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.071119 (E_RNA) where: Base-Base interactions energy: -862.998 where: short stacking energy: -351.139 Base-Backbone interact. energy: -1.592 local terms energy: -394.481077 where: bonds (distance) C4'-P energy: -71.746 bonds (distance) P-C4' energy: -70.251 flat angles C4'-P-C4' energy: -79.565 flat angles P-C4'-P energy: -62.597 tors. eta vs tors. theta energy: -110.322 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1497.122973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.122973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.122973 (E_RNA) where: Base-Base interactions energy: -876.706 where: short stacking energy: -359.111 Base-Backbone interact. energy: -2.559 local terms energy: -365.857677 where: bonds (distance) C4'-P energy: -61.599 bonds (distance) P-C4' energy: -62.044 flat angles C4'-P-C4' energy: -78.440 flat angles P-C4'-P energy: -56.274 tors. eta vs tors. theta energy: -107.500 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -1448.339920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.339920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.539920 (E_RNA) where: Base-Base interactions energy: -841.050 where: short stacking energy: -344.883 Base-Backbone interact. energy: -0.173 local terms energy: -353.316540 where: bonds (distance) C4'-P energy: -62.126 bonds (distance) P-C4' energy: -64.708 flat angles C4'-P-C4' energy: -82.604 flat angles P-C4'-P energy: -40.583 tors. eta vs tors. theta energy: -103.296 Dist. restrs. and SS energy: -253.800 (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: 287 Temperature: 1.050000 Total energy: -1425.100505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.100505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.900505 (E_RNA) where: Base-Base interactions energy: -819.338 where: short stacking energy: -344.648 Base-Backbone interact. energy: -1.403 local terms energy: -354.159583 where: bonds (distance) C4'-P energy: -51.956 bonds (distance) P-C4' energy: -67.098 flat angles C4'-P-C4' energy: -77.831 flat angles P-C4'-P energy: -53.659 tors. eta vs tors. theta energy: -103.616 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -1390.460092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.460092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.060092 (E_RNA) where: Base-Base interactions energy: -794.055 where: short stacking energy: -333.794 Base-Backbone interact. energy: -1.098 local terms energy: -337.906433 where: bonds (distance) C4'-P energy: -57.610 bonds (distance) P-C4' energy: -55.836 flat angles C4'-P-C4' energy: -74.255 flat angles P-C4'-P energy: -48.014 tors. eta vs tors. theta energy: -102.192 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -1370.139322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.139322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.939322 (E_RNA) where: Base-Base interactions energy: -800.245 where: short stacking energy: -318.917 Base-Backbone interact. energy: -2.186 local terms energy: -317.507930 where: bonds (distance) C4'-P energy: -56.025 bonds (distance) P-C4' energy: -61.394 flat angles C4'-P-C4' energy: -66.829 flat angles P-C4'-P energy: -39.980 tors. eta vs tors. theta energy: -93.281 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -1322.244360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.244360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.244360 (E_RNA) where: Base-Base interactions energy: -750.287 where: short stacking energy: -310.376 Base-Backbone interact. energy: -0.771 local terms energy: -319.186330 where: bonds (distance) C4'-P energy: -39.703 bonds (distance) P-C4' energy: -56.474 flat angles C4'-P-C4' energy: -70.561 flat angles P-C4'-P energy: -52.870 tors. eta vs tors. theta energy: -99.579 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -1285.300162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.300162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.900162 (E_RNA) where: Base-Base interactions energy: -720.306 where: short stacking energy: -286.537 Base-Backbone interact. energy: -0.304 local terms energy: -307.290016 where: bonds (distance) C4'-P energy: -51.914 bonds (distance) P-C4' energy: -59.234 flat angles C4'-P-C4' energy: -66.271 flat angles P-C4'-P energy: -42.740 tors. eta vs tors. theta energy: -87.130 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -1277.666177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.666177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.266177 (E_RNA) where: Base-Base interactions energy: -715.962 where: short stacking energy: -286.124 Base-Backbone interact. energy: 4.435 local terms energy: -308.739051 where: bonds (distance) C4'-P energy: -45.222 bonds (distance) P-C4' energy: -69.384 flat angles C4'-P-C4' energy: -74.181 flat angles P-C4'-P energy: -34.144 tors. eta vs tors. theta energy: -85.807 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -1234.820835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.820835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.420835 (E_RNA) where: Base-Base interactions energy: -700.809 where: short stacking energy: -287.673 Base-Backbone interact. energy: -0.789 local terms energy: -284.822252 where: bonds (distance) C4'-P energy: -41.358 bonds (distance) P-C4' energy: -61.585 flat angles C4'-P-C4' energy: -63.507 flat angles P-C4'-P energy: -36.728 tors. eta vs tors. theta energy: -81.643 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1518.001604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.001604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.801604 (E_RNA) where: Base-Base interactions energy: -900.668 where: short stacking energy: -355.723 Base-Backbone interact. energy: -0.761 local terms energy: -366.372623 where: bonds (distance) C4'-P energy: -55.842 bonds (distance) P-C4' energy: -77.677 flat angles C4'-P-C4' energy: -78.456 flat angles P-C4'-P energy: -54.681 tors. eta vs tors. theta energy: -99.717 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1484.875266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.875266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.075266 (E_RNA) where: Base-Base interactions energy: -869.269 where: short stacking energy: -352.252 Base-Backbone interact. energy: -0.873 local terms energy: -360.933637 where: bonds (distance) C4'-P energy: -61.889 bonds (distance) P-C4' energy: -63.399 flat angles C4'-P-C4' energy: -78.688 flat angles P-C4'-P energy: -44.460 tors. eta vs tors. theta energy: -112.498 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -1470.836448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.836448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.636448 (E_RNA) where: Base-Base interactions energy: -862.323 where: short stacking energy: -356.461 Base-Backbone interact. energy: -0.198 local terms energy: -349.115243 where: bonds (distance) C4'-P energy: -56.466 bonds (distance) P-C4' energy: -59.748 flat angles C4'-P-C4' energy: -78.050 flat angles P-C4'-P energy: -49.550 tors. eta vs tors. theta energy: -105.302 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -1435.917870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.917870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.917870 (E_RNA) where: Base-Base interactions energy: -830.667 where: short stacking energy: -346.985 Base-Backbone interact. energy: 0.590 local terms energy: -353.841127 where: bonds (distance) C4'-P energy: -61.543 bonds (distance) P-C4' energy: -66.313 flat angles C4'-P-C4' energy: -75.297 flat angles P-C4'-P energy: -50.318 tors. eta vs tors. theta energy: -100.370 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -1415.976418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.976418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.576418 (E_RNA) where: Base-Base interactions energy: -808.460 where: short stacking energy: -331.421 Base-Backbone interact. energy: -1.117 local terms energy: -348.999229 where: bonds (distance) C4'-P energy: -55.655 bonds (distance) P-C4' energy: -59.366 flat angles C4'-P-C4' energy: -78.346 flat angles P-C4'-P energy: -51.165 tors. eta vs tors. theta energy: -104.467 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -1391.029746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.029746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.429746 (E_RNA) where: Base-Base interactions energy: -780.116 where: short stacking energy: -328.370 Base-Backbone interact. energy: -1.788 local terms energy: -353.525315 where: bonds (distance) C4'-P energy: -56.816 bonds (distance) P-C4' energy: -66.376 flat angles C4'-P-C4' energy: -80.106 flat angles P-C4'-P energy: -48.280 tors. eta vs tors. theta energy: -101.947 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -1322.696664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.696664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.896664 (E_RNA) where: Base-Base interactions energy: -747.853 where: short stacking energy: -310.497 Base-Backbone interact. energy: -2.362 local terms energy: -318.681427 where: bonds (distance) C4'-P energy: -66.707 bonds (distance) P-C4' energy: -48.969 flat angles C4'-P-C4' energy: -68.911 flat angles P-C4'-P energy: -43.842 tors. eta vs tors. theta energy: -90.252 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -1305.814250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.814250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.414250 (E_RNA) where: Base-Base interactions energy: -746.829 where: short stacking energy: -301.417 Base-Backbone interact. energy: 1.170 local terms energy: -311.755786 where: bonds (distance) C4'-P energy: -58.691 bonds (distance) P-C4' energy: -49.728 flat angles C4'-P-C4' energy: -68.738 flat angles P-C4'-P energy: -41.467 tors. eta vs tors. theta energy: -93.131 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -1277.932138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.932138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.732138 (E_RNA) where: Base-Base interactions energy: -737.191 where: short stacking energy: -290.030 Base-Backbone interact. energy: -0.906 local terms energy: -289.635224 where: bonds (distance) C4'-P energy: -42.243 bonds (distance) P-C4' energy: -61.019 flat angles C4'-P-C4' energy: -64.777 flat angles P-C4'-P energy: -42.509 tors. eta vs tors. theta energy: -79.088 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -1275.234571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.234571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.234571 (E_RNA) where: Base-Base interactions energy: -742.245 where: short stacking energy: -307.070 Base-Backbone interact. energy: 2.760 local terms energy: -283.749293 where: bonds (distance) C4'-P energy: -46.934 bonds (distance) P-C4' energy: -35.124 flat angles C4'-P-C4' energy: -65.806 flat angles P-C4'-P energy: -45.535 tors. eta vs tors. theta energy: -90.349 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1519.033976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.033976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.233976 (E_RNA) where: Base-Base interactions energy: -899.754 where: short stacking energy: -371.215 Base-Backbone interact. energy: -0.859 local terms energy: -364.621250 where: bonds (distance) C4'-P energy: -67.903 bonds (distance) P-C4' energy: -58.156 flat angles C4'-P-C4' energy: -75.758 flat angles P-C4'-P energy: -57.542 tors. eta vs tors. theta energy: -105.262 Dist. restrs. and SS energy: -253.800 (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: 3 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1479.311167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.311167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.311167 (E_RNA) where: Base-Base interactions energy: -850.876 where: short stacking energy: -346.323 Base-Backbone interact. energy: -0.532 local terms energy: -375.903415 where: bonds (distance) C4'-P energy: -69.357 bonds (distance) P-C4' energy: -69.959 flat angles C4'-P-C4' energy: -76.468 flat angles P-C4'-P energy: -54.619 tors. eta vs tors. theta energy: -105.500 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -1451.127887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.127887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.727887 (E_RNA) where: Base-Base interactions energy: -854.051 where: short stacking energy: -343.474 Base-Backbone interact. energy: 0.788 local terms energy: -340.464709 where: bonds (distance) C4'-P energy: -57.286 bonds (distance) P-C4' energy: -66.135 flat angles C4'-P-C4' energy: -71.077 flat angles P-C4'-P energy: -43.882 tors. eta vs tors. theta energy: -102.084 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -1438.796841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.796841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.796841 (E_RNA) where: Base-Base interactions energy: -844.965 where: short stacking energy: -342.342 Base-Backbone interact. energy: 0.081 local terms energy: -341.913339 where: bonds (distance) C4'-P energy: -66.302 bonds (distance) P-C4' energy: -54.200 flat angles C4'-P-C4' energy: -70.097 flat angles P-C4'-P energy: -52.950 tors. eta vs tors. theta energy: -98.365 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -1407.095352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.095352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.295352 (E_RNA) where: Base-Base interactions energy: -805.810 where: short stacking energy: -331.992 Base-Backbone interact. energy: -0.274 local terms energy: -347.210854 where: bonds (distance) C4'-P energy: -60.900 bonds (distance) P-C4' energy: -71.887 flat angles C4'-P-C4' energy: -73.742 flat angles P-C4'-P energy: -47.002 tors. eta vs tors. theta energy: -93.680 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -1383.369042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.369042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.569042 (E_RNA) where: Base-Base interactions energy: -812.100 where: short stacking energy: -333.400 Base-Backbone interact. energy: 2.211 local terms energy: -319.679449 where: bonds (distance) C4'-P energy: -58.551 bonds (distance) P-C4' energy: -64.142 flat angles C4'-P-C4' energy: -64.900 flat angles P-C4'-P energy: -36.729 tors. eta vs tors. theta energy: -95.357 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -1352.646474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.646474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.046474 (E_RNA) where: Base-Base interactions energy: -773.189 where: short stacking energy: -294.637 Base-Backbone interact. energy: 1.960 local terms energy: -325.817803 where: bonds (distance) C4'-P energy: -52.564 bonds (distance) P-C4' energy: -56.543 flat angles C4'-P-C4' energy: -67.528 flat angles P-C4'-P energy: -48.492 tors. eta vs tors. theta energy: -100.691 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -1312.499648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.499648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.899648 (E_RNA) where: Base-Base interactions energy: -736.300 where: short stacking energy: -298.794 Base-Backbone interact. energy: -1.092 local terms energy: -319.507574 where: bonds (distance) C4'-P energy: -57.058 bonds (distance) P-C4' energy: -63.913 flat angles C4'-P-C4' energy: -73.443 flat angles P-C4'-P energy: -45.509 tors. eta vs tors. theta energy: -79.585 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -1276.677188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.677188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.277188 (E_RNA) where: Base-Base interactions energy: -736.383 where: short stacking energy: -292.619 Base-Backbone interact. energy: 3.554 local terms energy: -295.448080 where: bonds (distance) C4'-P energy: -49.180 bonds (distance) P-C4' energy: -47.955 flat angles C4'-P-C4' energy: -60.183 flat angles P-C4'-P energy: -44.404 tors. eta vs tors. theta energy: -93.726 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -1260.967119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.967119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.767119 (E_RNA) where: Base-Base interactions energy: -713.446 where: short stacking energy: -282.551 Base-Backbone interact. energy: -0.469 local terms energy: -296.852050 where: bonds (distance) C4'-P energy: -54.936 bonds (distance) P-C4' energy: -44.729 flat angles C4'-P-C4' energy: -69.098 flat angles P-C4'-P energy: -46.219 tors. eta vs tors. theta energy: -81.870 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1505.344964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.344964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.144964 (E_RNA) where: Base-Base interactions energy: -879.220 where: short stacking energy: -358.355 Base-Backbone interact. energy: -0.170 local terms energy: -366.754429 where: bonds (distance) C4'-P energy: -70.305 bonds (distance) P-C4' energy: -63.004 flat angles C4'-P-C4' energy: -72.099 flat angles P-C4'-P energy: -55.806 tors. eta vs tors. theta energy: -105.540 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1490.571899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.571899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.571899 (E_RNA) where: Base-Base interactions energy: -874.981 where: short stacking energy: -363.764 Base-Backbone interact. energy: -0.239 local terms energy: -363.352390 where: bonds (distance) C4'-P energy: -72.232 bonds (distance) P-C4' energy: -63.006 flat angles C4'-P-C4' energy: -73.887 flat angles P-C4'-P energy: -51.158 tors. eta vs tors. theta energy: -103.070 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -1449.118504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.118504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.118504 (E_RNA) where: Base-Base interactions energy: -832.863 where: short stacking energy: -336.829 Base-Backbone interact. energy: -1.582 local terms energy: -362.673816 where: bonds (distance) C4'-P energy: -65.823 bonds (distance) P-C4' energy: -64.947 flat angles C4'-P-C4' energy: -80.446 flat angles P-C4'-P energy: -53.530 tors. eta vs tors. theta energy: -97.928 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -1447.123917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.123917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.323917 (E_RNA) where: Base-Base interactions energy: -831.874 where: short stacking energy: -333.959 Base-Backbone interact. energy: -1.986 local terms energy: -359.463424 where: bonds (distance) C4'-P energy: -59.378 bonds (distance) P-C4' energy: -65.583 flat angles C4'-P-C4' energy: -72.215 flat angles P-C4'-P energy: -52.505 tors. eta vs tors. theta energy: -109.782 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -1394.004734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.004734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.404734 (E_RNA) where: Base-Base interactions energy: -801.024 where: short stacking energy: -335.127 Base-Backbone interact. energy: -0.306 local terms energy: -337.075150 where: bonds (distance) C4'-P energy: -59.886 bonds (distance) P-C4' energy: -65.409 flat angles C4'-P-C4' energy: -63.357 flat angles P-C4'-P energy: -48.801 tors. eta vs tors. theta energy: -99.623 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -1373.248339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.248339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.048339 (E_RNA) where: Base-Base interactions energy: -785.945 where: short stacking energy: -309.965 Base-Backbone interact. energy: -1.690 local terms energy: -326.413340 where: bonds (distance) C4'-P energy: -56.758 bonds (distance) P-C4' energy: -56.162 flat angles C4'-P-C4' energy: -72.573 flat angles P-C4'-P energy: -46.229 tors. eta vs tors. theta energy: -94.692 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -1345.707747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.707747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.107747 (E_RNA) where: Base-Base interactions energy: -769.263 where: short stacking energy: -319.840 Base-Backbone interact. energy: -0.984 local terms energy: -319.860412 where: bonds (distance) C4'-P energy: -53.360 bonds (distance) P-C4' energy: -64.041 flat angles C4'-P-C4' energy: -68.344 flat angles P-C4'-P energy: -40.495 tors. eta vs tors. theta energy: -93.619 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -1322.649467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.649467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.049467 (E_RNA) where: Base-Base interactions energy: -775.386 where: short stacking energy: -313.592 Base-Backbone interact. energy: 1.994 local terms energy: -302.657459 where: bonds (distance) C4'-P energy: -56.983 bonds (distance) P-C4' energy: -41.491 flat angles C4'-P-C4' energy: -64.085 flat angles P-C4'-P energy: -50.543 tors. eta vs tors. theta energy: -89.556 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -1280.087680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.087680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.887680 (E_RNA) where: Base-Base interactions energy: -735.955 where: short stacking energy: -292.645 Base-Backbone interact. energy: 3.672 local terms energy: -297.604527 where: bonds (distance) C4'-P energy: -55.941 bonds (distance) P-C4' energy: -44.887 flat angles C4'-P-C4' energy: -66.164 flat angles P-C4'-P energy: -53.426 tors. eta vs tors. theta energy: -77.185 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -1235.402234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.402234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.402234 (E_RNA) where: Base-Base interactions energy: -707.267 where: short stacking energy: -286.678 Base-Backbone interact. energy: -0.940 local terms energy: -275.195447 where: bonds (distance) C4'-P energy: -54.816 bonds (distance) P-C4' energy: -49.113 flat angles C4'-P-C4' energy: -57.309 flat angles P-C4'-P energy: -39.769 tors. eta vs tors. theta energy: -74.190 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1506.521013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.521013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.121013 (E_RNA) where: Base-Base interactions energy: -881.642 where: short stacking energy: -365.777 Base-Backbone interact. energy: -0.999 local terms energy: -366.480544 where: bonds (distance) C4'-P energy: -60.694 bonds (distance) P-C4' energy: -71.091 flat angles C4'-P-C4' energy: -76.487 flat angles P-C4'-P energy: -51.847 tors. eta vs tors. theta energy: -106.361 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -1489.332074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.332074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.932074 (E_RNA) where: Base-Base interactions energy: -867.895 where: short stacking energy: -352.216 Base-Backbone interact. energy: -1.349 local terms energy: -362.688425 where: bonds (distance) C4'-P energy: -62.605 bonds (distance) P-C4' energy: -69.764 flat angles C4'-P-C4' energy: -74.904 flat angles P-C4'-P energy: -56.226 tors. eta vs tors. theta energy: -99.190 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -1436.528377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.528377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.528377 (E_RNA) where: Base-Base interactions energy: -823.986 where: short stacking energy: -356.736 Base-Backbone interact. energy: 0.066 local terms energy: -360.608389 where: bonds (distance) C4'-P energy: -55.790 bonds (distance) P-C4' energy: -77.738 flat angles C4'-P-C4' energy: -80.139 flat angles P-C4'-P energy: -45.152 tors. eta vs tors. theta energy: -101.789 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -1428.654852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.654852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.254852 (E_RNA) where: Base-Base interactions energy: -817.560 where: short stacking energy: -317.377 Base-Backbone interact. energy: -0.892 local terms energy: -352.802913 where: bonds (distance) C4'-P energy: -65.685 bonds (distance) P-C4' energy: -66.278 flat angles C4'-P-C4' energy: -74.849 flat angles P-C4'-P energy: -48.014 tors. eta vs tors. theta energy: -97.976 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -1405.319352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.319352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.319352 (E_RNA) where: Base-Base interactions energy: -805.108 where: short stacking energy: -322.633 Base-Backbone interact. energy: -0.561 local terms energy: -347.650765 where: bonds (distance) C4'-P energy: -65.154 bonds (distance) P-C4' energy: -67.356 flat angles C4'-P-C4' energy: -73.510 flat angles P-C4'-P energy: -40.944 tors. eta vs tors. theta energy: -100.686 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -1352.735799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.735799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.135799 (E_RNA) where: Base-Base interactions energy: -791.261 where: short stacking energy: -317.974 Base-Backbone interact. energy: -1.963 local terms energy: -312.911377 where: bonds (distance) C4'-P energy: -54.398 bonds (distance) P-C4' energy: -51.578 flat angles C4'-P-C4' energy: -67.543 flat angles P-C4'-P energy: -46.845 tors. eta vs tors. theta energy: -92.548 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -1341.455700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.455700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.255700 (E_RNA) where: Base-Base interactions energy: -755.771 where: short stacking energy: -315.657 Base-Backbone interact. energy: -1.407 local terms energy: -334.077915 where: bonds (distance) C4'-P energy: -61.201 bonds (distance) P-C4' energy: -68.896 flat angles C4'-P-C4' energy: -58.181 flat angles P-C4'-P energy: -48.727 tors. eta vs tors. theta energy: -97.073 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -1335.831994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.831994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.831994 (E_RNA) where: Base-Base interactions energy: -750.449 where: short stacking energy: -290.342 Base-Backbone interact. energy: -1.992 local terms energy: -331.390705 where: bonds (distance) C4'-P energy: -62.341 bonds (distance) P-C4' energy: -59.553 flat angles C4'-P-C4' energy: -67.058 flat angles P-C4'-P energy: -48.569 tors. eta vs tors. theta energy: -93.869 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -1250.368410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.368410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.568410 (E_RNA) where: Base-Base interactions energy: -718.174 where: short stacking energy: -293.401 Base-Backbone interact. energy: -0.994 local terms energy: -277.400147 where: bonds (distance) C4'-P energy: -52.752 bonds (distance) P-C4' energy: -44.924 flat angles C4'-P-C4' energy: -64.529 flat angles P-C4'-P energy: -38.665 tors. eta vs tors. theta energy: -76.531 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -1201.634290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.634290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.634290 (E_RNA) where: Base-Base interactions energy: -680.585 where: short stacking energy: -266.485 Base-Backbone interact. energy: -0.282 local terms energy: -268.766965 where: bonds (distance) C4'-P energy: -50.107 bonds (distance) P-C4' energy: -56.177 flat angles C4'-P-C4' energy: -63.405 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -70.088 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1515.531047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.531047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.131047 (E_RNA) where: Base-Base interactions energy: -882.871 where: short stacking energy: -377.161 Base-Backbone interact. energy: -2.104 local terms energy: -373.155715 where: bonds (distance) C4'-P energy: -63.337 bonds (distance) P-C4' energy: -67.575 flat angles C4'-P-C4' energy: -78.191 flat angles P-C4'-P energy: -53.756 tors. eta vs tors. theta energy: -110.296 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -1498.602855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.602855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.402855 (E_RNA) where: Base-Base interactions energy: -860.932 where: short stacking energy: -348.039 Base-Backbone interact. energy: -0.676 local terms energy: -377.794487 where: bonds (distance) C4'-P energy: -68.029 bonds (distance) P-C4' energy: -70.788 flat angles C4'-P-C4' energy: -84.703 flat angles P-C4'-P energy: -47.932 tors. eta vs tors. theta energy: -106.342 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -1458.573591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.573591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.373591 (E_RNA) where: Base-Base interactions energy: -847.521 where: short stacking energy: -351.535 Base-Backbone interact. energy: -0.480 local terms energy: -351.372270 where: bonds (distance) C4'-P energy: -56.022 bonds (distance) P-C4' energy: -64.924 flat angles C4'-P-C4' energy: -74.150 flat angles P-C4'-P energy: -51.359 tors. eta vs tors. theta energy: -104.918 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -1436.466977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.466977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.066977 (E_RNA) where: Base-Base interactions energy: -826.909 where: short stacking energy: -330.023 Base-Backbone interact. energy: -1.476 local terms energy: -350.682005 where: bonds (distance) C4'-P energy: -69.939 bonds (distance) P-C4' energy: -47.822 flat angles C4'-P-C4' energy: -75.054 flat angles P-C4'-P energy: -54.083 tors. eta vs tors. theta energy: -103.784 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -1402.002298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.002298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.202298 (E_RNA) where: Base-Base interactions energy: -792.008 where: short stacking energy: -328.851 Base-Backbone interact. energy: -0.887 local terms energy: -355.307552 where: bonds (distance) C4'-P energy: -64.572 bonds (distance) P-C4' energy: -64.013 flat angles C4'-P-C4' energy: -76.563 flat angles P-C4'-P energy: -49.315 tors. eta vs tors. theta energy: -100.845 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -1357.092045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.092045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.492045 (E_RNA) where: Base-Base interactions energy: -774.079 where: short stacking energy: -315.850 Base-Backbone interact. energy: 0.434 local terms energy: -327.846876 where: bonds (distance) C4'-P energy: -59.959 bonds (distance) P-C4' energy: -59.054 flat angles C4'-P-C4' energy: -72.866 flat angles P-C4'-P energy: -46.110 tors. eta vs tors. theta energy: -89.858 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -1332.028479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.028479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.228479 (E_RNA) where: Base-Base interactions energy: -748.673 where: short stacking energy: -320.582 Base-Backbone interact. energy: -0.783 local terms energy: -328.772282 where: bonds (distance) C4'-P energy: -61.040 bonds (distance) P-C4' energy: -59.523 flat angles C4'-P-C4' energy: -72.469 flat angles P-C4'-P energy: -41.418 tors. eta vs tors. theta energy: -94.322 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -1289.804162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.804162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.404162 (E_RNA) where: Base-Base interactions energy: -730.201 where: short stacking energy: -287.997 Base-Backbone interact. energy: -0.692 local terms energy: -301.510890 where: bonds (distance) C4'-P energy: -58.329 bonds (distance) P-C4' energy: -53.802 flat angles C4'-P-C4' energy: -65.844 flat angles P-C4'-P energy: -44.880 tors. eta vs tors. theta energy: -78.655 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -1245.307383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.307383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.707383 (E_RNA) where: Base-Base interactions energy: -700.735 where: short stacking energy: -283.578 Base-Backbone interact. energy: -0.467 local terms energy: -297.505786 where: bonds (distance) C4'-P energy: -62.944 bonds (distance) P-C4' energy: -57.731 flat angles C4'-P-C4' energy: -60.205 flat angles P-C4'-P energy: -41.755 tors. eta vs tors. theta energy: -74.871 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -1246.551433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.551433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.551433 (E_RNA) where: Base-Base interactions energy: -710.536 where: short stacking energy: -277.550 Base-Backbone interact. energy: -0.900 local terms energy: -283.115970 where: bonds (distance) C4'-P energy: -49.063 bonds (distance) P-C4' energy: -51.050 flat angles C4'-P-C4' energy: -56.074 flat angles P-C4'-P energy: -43.644 tors. eta vs tors. theta energy: -83.285 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1507.945167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.945167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.345167 (E_RNA) where: Base-Base interactions energy: -872.835 where: short stacking energy: -367.872 Base-Backbone interact. energy: -0.848 local terms energy: -378.661568 where: bonds (distance) C4'-P energy: -70.669 bonds (distance) P-C4' energy: -65.039 flat angles C4'-P-C4' energy: -74.273 flat angles P-C4'-P energy: -59.822 tors. eta vs tors. theta energy: -108.859 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -1492.574624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.574624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.974624 (E_RNA) where: Base-Base interactions energy: -865.919 where: short stacking energy: -362.843 Base-Backbone interact. energy: -0.209 local terms energy: -370.846795 where: bonds (distance) C4'-P energy: -65.960 bonds (distance) P-C4' energy: -65.273 flat angles C4'-P-C4' energy: -83.750 flat angles P-C4'-P energy: -51.649 tors. eta vs tors. theta energy: -104.216 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -1456.586891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.586891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.386891 (E_RNA) where: Base-Base interactions energy: -844.061 where: short stacking energy: -351.066 Base-Backbone interact. energy: 0.987 local terms energy: -363.313039 where: bonds (distance) C4'-P energy: -66.848 bonds (distance) P-C4' energy: -70.031 flat angles C4'-P-C4' energy: -71.418 flat angles P-C4'-P energy: -54.438 tors. eta vs tors. theta energy: -100.578 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -1439.640370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.640370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.440370 (E_RNA) where: Base-Base interactions energy: -837.829 where: short stacking energy: -344.903 Base-Backbone interact. energy: -0.996 local terms energy: -341.614670 where: bonds (distance) C4'-P energy: -53.361 bonds (distance) P-C4' energy: -64.730 flat angles C4'-P-C4' energy: -73.949 flat angles P-C4'-P energy: -48.483 tors. eta vs tors. theta energy: -101.092 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -1384.174051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.174051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.174051 (E_RNA) where: Base-Base interactions energy: -782.167 where: short stacking energy: -311.244 Base-Backbone interact. energy: -0.351 local terms energy: -349.655787 where: bonds (distance) C4'-P energy: -66.882 bonds (distance) P-C4' energy: -63.011 flat angles C4'-P-C4' energy: -73.445 flat angles P-C4'-P energy: -47.842 tors. eta vs tors. theta energy: -98.475 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -1351.953753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.953753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.553753 (E_RNA) where: Base-Base interactions energy: -778.547 where: short stacking energy: -313.931 Base-Backbone interact. energy: -0.889 local terms energy: -315.117556 where: bonds (distance) C4'-P energy: -48.581 bonds (distance) P-C4' energy: -58.224 flat angles C4'-P-C4' energy: -73.612 flat angles P-C4'-P energy: -36.766 tors. eta vs tors. theta energy: -97.934 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -1341.453090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.453090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.653090 (E_RNA) where: Base-Base interactions energy: -767.835 where: short stacking energy: -307.287 Base-Backbone interact. energy: 1.267 local terms energy: -321.084574 where: bonds (distance) C4'-P energy: -60.134 bonds (distance) P-C4' energy: -54.117 flat angles C4'-P-C4' energy: -71.590 flat angles P-C4'-P energy: -39.430 tors. eta vs tors. theta energy: -95.814 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -1293.900030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.900030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.900030 (E_RNA) where: Base-Base interactions energy: -752.610 where: short stacking energy: -296.694 Base-Backbone interact. energy: -0.773 local terms energy: -288.517174 where: bonds (distance) C4'-P energy: -42.856 bonds (distance) P-C4' energy: -61.363 flat angles C4'-P-C4' energy: -61.173 flat angles P-C4'-P energy: -41.550 tors. eta vs tors. theta energy: -81.575 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -1288.981408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.981408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.181408 (E_RNA) where: Base-Base interactions energy: -731.850 where: short stacking energy: -290.951 Base-Backbone interact. energy: -1.034 local terms energy: -302.296986 where: bonds (distance) C4'-P energy: -49.396 bonds (distance) P-C4' energy: -59.459 flat angles C4'-P-C4' energy: -56.585 flat angles P-C4'-P energy: -47.802 tors. eta vs tors. theta energy: -89.055 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -1194.486654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.486654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.886654 (E_RNA) where: Base-Base interactions energy: -689.690 where: short stacking energy: -264.270 Base-Backbone interact. energy: -0.609 local terms energy: -248.588121 where: bonds (distance) C4'-P energy: -46.589 bonds (distance) P-C4' energy: -43.139 flat angles C4'-P-C4' energy: -54.905 flat angles P-C4'-P energy: -37.188 tors. eta vs tors. theta energy: -66.766 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1511.336005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.336005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.136005 (E_RNA) where: Base-Base interactions energy: -866.192 where: short stacking energy: -364.585 Base-Backbone interact. energy: -0.954 local terms energy: -384.990265 where: bonds (distance) C4'-P energy: -65.500 bonds (distance) P-C4' energy: -61.246 flat angles C4'-P-C4' energy: -85.753 flat angles P-C4'-P energy: -60.129 tors. eta vs tors. theta energy: -112.362 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1494.273422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.273422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.673422 (E_RNA) where: Base-Base interactions energy: -886.094 where: short stacking energy: -365.970 Base-Backbone interact. energy: -2.172 local terms energy: -350.407289 where: bonds (distance) C4'-P energy: -52.660 bonds (distance) P-C4' energy: -66.198 flat angles C4'-P-C4' energy: -73.079 flat angles P-C4'-P energy: -48.895 tors. eta vs tors. theta energy: -109.575 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -1456.559242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.559242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.759242 (E_RNA) where: Base-Base interactions energy: -849.080 where: short stacking energy: -356.126 Base-Backbone interact. energy: -0.395 local terms energy: -353.283426 where: bonds (distance) C4'-P energy: -63.383 bonds (distance) P-C4' energy: -61.838 flat angles C4'-P-C4' energy: -73.306 flat angles P-C4'-P energy: -43.299 tors. eta vs tors. theta energy: -111.458 Dist. restrs. and SS energy: -253.800 (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: 294 Temperature: 1.050000 Total energy: -1443.070337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.070337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.470337 (E_RNA) where: Base-Base interactions energy: -833.119 where: short stacking energy: -345.381 Base-Backbone interact. energy: -0.803 local terms energy: -353.548118 where: bonds (distance) C4'-P energy: -68.340 bonds (distance) P-C4' energy: -71.632 flat angles C4'-P-C4' energy: -75.561 flat angles P-C4'-P energy: -39.207 tors. eta vs tors. theta energy: -98.808 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -1395.649621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.649621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.849621 (E_RNA) where: Base-Base interactions energy: -803.794 where: short stacking energy: -309.733 Base-Backbone interact. energy: -0.733 local terms energy: -337.323231 where: bonds (distance) C4'-P energy: -60.990 bonds (distance) P-C4' energy: -62.159 flat angles C4'-P-C4' energy: -73.618 flat angles P-C4'-P energy: -46.282 tors. eta vs tors. theta energy: -94.274 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -1353.809724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.809724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.409724 (E_RNA) where: Base-Base interactions energy: -780.330 where: short stacking energy: -311.485 Base-Backbone interact. energy: -2.859 local terms energy: -313.220530 where: bonds (distance) C4'-P energy: -51.443 bonds (distance) P-C4' energy: -58.757 flat angles C4'-P-C4' energy: -68.324 flat angles P-C4'-P energy: -45.750 tors. eta vs tors. theta energy: -88.947 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -1353.493001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.493001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.293001 (E_RNA) where: Base-Base interactions energy: -794.861 where: short stacking energy: -326.859 Base-Backbone interact. energy: -1.349 local terms energy: -307.083261 where: bonds (distance) C4'-P energy: -66.362 bonds (distance) P-C4' energy: -52.073 flat angles C4'-P-C4' energy: -57.821 flat angles P-C4'-P energy: -40.595 tors. eta vs tors. theta energy: -90.233 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -1288.910803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.910803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.110803 (E_RNA) where: Base-Base interactions energy: -747.638 where: short stacking energy: -288.206 Base-Backbone interact. energy: -1.393 local terms energy: -286.079137 where: bonds (distance) C4'-P energy: -48.922 bonds (distance) P-C4' energy: -44.581 flat angles C4'-P-C4' energy: -69.805 flat angles P-C4'-P energy: -38.293 tors. eta vs tors. theta energy: -84.478 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -1276.790049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.790049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.390049 (E_RNA) where: Base-Base interactions energy: -727.244 where: short stacking energy: -292.578 Base-Backbone interact. energy: 0.198 local terms energy: -301.343628 where: bonds (distance) C4'-P energy: -57.899 bonds (distance) P-C4' energy: -51.325 flat angles C4'-P-C4' energy: -65.108 flat angles P-C4'-P energy: -36.937 tors. eta vs tors. theta energy: -90.075 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -1230.228871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.228871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.428871 (E_RNA) where: Base-Base interactions energy: -686.280 where: short stacking energy: -273.801 Base-Backbone interact. energy: -2.323 local terms energy: -287.826311 where: bonds (distance) C4'-P energy: -40.287 bonds (distance) P-C4' energy: -56.510 flat angles C4'-P-C4' energy: -74.199 flat angles P-C4'-P energy: -39.075 tors. eta vs tors. theta energy: -77.755 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1510.255322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.255322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.055322 (E_RNA) where: Base-Base interactions energy: -872.546 where: short stacking energy: -364.797 Base-Backbone interact. energy: -1.070 local terms energy: -386.439921 where: bonds (distance) C4'-P energy: -73.823 bonds (distance) P-C4' energy: -69.939 flat angles C4'-P-C4' energy: -83.640 flat angles P-C4'-P energy: -49.538 tors. eta vs tors. theta energy: -109.500 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -1504.646881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.646881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.046881 (E_RNA) where: Base-Base interactions energy: -886.377 where: short stacking energy: -364.669 Base-Backbone interact. energy: -0.605 local terms energy: -362.064842 where: bonds (distance) C4'-P energy: -61.410 bonds (distance) P-C4' energy: -65.475 flat angles C4'-P-C4' energy: -79.916 flat angles P-C4'-P energy: -47.044 tors. eta vs tors. theta energy: -108.220 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -1457.288963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.288963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.888963 (E_RNA) where: Base-Base interactions energy: -844.058 where: short stacking energy: -340.014 Base-Backbone interact. energy: -0.905 local terms energy: -354.926100 where: bonds (distance) C4'-P energy: -64.140 bonds (distance) P-C4' energy: -62.432 flat angles C4'-P-C4' energy: -76.374 flat angles P-C4'-P energy: -46.240 tors. eta vs tors. theta energy: -105.741 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -1401.918203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.918203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.118203 (E_RNA) where: Base-Base interactions energy: -799.358 where: short stacking energy: -325.044 Base-Backbone interact. energy: -1.122 local terms energy: -347.637626 where: bonds (distance) C4'-P energy: -59.204 bonds (distance) P-C4' energy: -65.132 flat angles C4'-P-C4' energy: -68.915 flat angles P-C4'-P energy: -53.877 tors. eta vs tors. theta energy: -100.510 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -1400.861918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.861918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.461918 (E_RNA) where: Base-Base interactions energy: -820.643 where: short stacking energy: -344.253 Base-Backbone interact. energy: -0.416 local terms energy: -322.403618 where: bonds (distance) C4'-P energy: -49.622 bonds (distance) P-C4' energy: -56.340 flat angles C4'-P-C4' energy: -73.626 flat angles P-C4'-P energy: -41.774 tors. eta vs tors. theta energy: -101.043 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -1385.748206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.748206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.148206 (E_RNA) where: Base-Base interactions energy: -798.327 where: short stacking energy: -333.316 Base-Backbone interact. energy: 1.780 local terms energy: -333.600933 where: bonds (distance) C4'-P energy: -66.450 bonds (distance) P-C4' energy: -46.295 flat angles C4'-P-C4' energy: -70.942 flat angles P-C4'-P energy: -51.941 tors. eta vs tors. theta energy: -97.973 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -1340.895635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.895635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.495635 (E_RNA) where: Base-Base interactions energy: -770.130 where: short stacking energy: -309.114 Base-Backbone interact. energy: -0.217 local terms energy: -313.148553 where: bonds (distance) C4'-P energy: -51.802 bonds (distance) P-C4' energy: -57.408 flat angles C4'-P-C4' energy: -66.309 flat angles P-C4'-P energy: -50.919 tors. eta vs tors. theta energy: -86.711 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -1349.615908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.615908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.015908 (E_RNA) where: Base-Base interactions energy: -774.215 where: short stacking energy: -332.307 Base-Backbone interact. energy: -0.453 local terms energy: -319.348257 where: bonds (distance) C4'-P energy: -46.989 bonds (distance) P-C4' energy: -67.464 flat angles C4'-P-C4' energy: -67.925 flat angles P-C4'-P energy: -46.803 tors. eta vs tors. theta energy: -90.167 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -1261.916835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.916835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.916835 (E_RNA) where: Base-Base interactions energy: -713.329 where: short stacking energy: -269.006 Base-Backbone interact. energy: -1.347 local terms energy: -295.240625 where: bonds (distance) C4'-P energy: -55.361 bonds (distance) P-C4' energy: -66.140 flat angles C4'-P-C4' energy: -60.726 flat angles P-C4'-P energy: -44.304 tors. eta vs tors. theta energy: -68.709 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -1215.058109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.058109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.458109 (E_RNA) where: Base-Base interactions energy: -683.405 where: short stacking energy: -264.145 Base-Backbone interact. energy: -3.096 local terms energy: -272.956943 where: bonds (distance) C4'-P energy: -46.893 bonds (distance) P-C4' energy: -57.059 flat angles C4'-P-C4' energy: -64.688 flat angles P-C4'-P energy: -30.923 tors. eta vs tors. theta energy: -73.395 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1531.243494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.243494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.643494 (E_RNA) where: Base-Base interactions energy: -875.088 where: short stacking energy: -357.937 Base-Backbone interact. energy: -1.805 local terms energy: -398.750375 where: bonds (distance) C4'-P energy: -70.888 bonds (distance) P-C4' energy: -75.458 flat angles C4'-P-C4' energy: -84.732 flat angles P-C4'-P energy: -55.759 tors. eta vs tors. theta energy: -111.913 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1508.711626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.711626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.311626 (E_RNA) where: Base-Base interactions energy: -892.469 where: short stacking energy: -360.306 Base-Backbone interact. energy: 3.343 local terms energy: -362.185471 where: bonds (distance) C4'-P energy: -59.829 bonds (distance) P-C4' energy: -63.971 flat angles C4'-P-C4' energy: -78.777 flat angles P-C4'-P energy: -50.971 tors. eta vs tors. theta energy: -108.637 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -1429.895246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.895246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.695246 (E_RNA) where: Base-Base interactions energy: -823.280 where: short stacking energy: -347.106 Base-Backbone interact. energy: -0.416 local terms energy: -346.999239 where: bonds (distance) C4'-P energy: -55.311 bonds (distance) P-C4' energy: -61.975 flat angles C4'-P-C4' energy: -73.052 flat angles P-C4'-P energy: -55.965 tors. eta vs tors. theta energy: -100.697 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -1424.618301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.618301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.218301 (E_RNA) where: Base-Base interactions energy: -832.034 where: short stacking energy: -339.235 Base-Backbone interact. energy: -1.468 local terms energy: -333.715839 where: bonds (distance) C4'-P energy: -66.000 bonds (distance) P-C4' energy: -58.803 flat angles C4'-P-C4' energy: -68.035 flat angles P-C4'-P energy: -44.845 tors. eta vs tors. theta energy: -96.033 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -1398.506692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.506692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.106692 (E_RNA) where: Base-Base interactions energy: -804.310 where: short stacking energy: -331.837 Base-Backbone interact. energy: -2.553 local terms energy: -334.244135 where: bonds (distance) C4'-P energy: -53.875 bonds (distance) P-C4' energy: -64.298 flat angles C4'-P-C4' energy: -78.047 flat angles P-C4'-P energy: -44.740 tors. eta vs tors. theta energy: -93.284 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -1368.195665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.195665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.395665 (E_RNA) where: Base-Base interactions energy: -787.000 where: short stacking energy: -308.102 Base-Backbone interact. energy: -3.030 local terms energy: -324.366199 where: bonds (distance) C4'-P energy: -63.540 bonds (distance) P-C4' energy: -61.291 flat angles C4'-P-C4' energy: -68.189 flat angles P-C4'-P energy: -39.938 tors. eta vs tors. theta energy: -91.409 Dist. restrs. and SS energy: -253.800 (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: 296 Temperature: 1.200000 Total energy: -1338.457067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.457067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.857067 (E_RNA) where: Base-Base interactions energy: -756.808 where: short stacking energy: -318.834 Base-Backbone interact. energy: -0.433 local terms energy: -325.615490 where: bonds (distance) C4'-P energy: -56.831 bonds (distance) P-C4' energy: -54.289 flat angles C4'-P-C4' energy: -73.018 flat angles P-C4'-P energy: -48.015 tors. eta vs tors. theta energy: -93.462 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -1306.386761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.386761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.586761 (E_RNA) where: Base-Base interactions energy: -750.976 where: short stacking energy: -312.980 Base-Backbone interact. energy: -0.002 local terms energy: -301.608783 where: bonds (distance) C4'-P energy: -60.300 bonds (distance) P-C4' energy: -52.823 flat angles C4'-P-C4' energy: -63.221 flat angles P-C4'-P energy: -37.321 tors. eta vs tors. theta energy: -87.944 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -1249.261865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.261865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.661865 (E_RNA) where: Base-Base interactions energy: -705.235 where: short stacking energy: -281.719 Base-Backbone interact. energy: 2.474 local terms energy: -290.900352 where: bonds (distance) C4'-P energy: -59.796 bonds (distance) P-C4' energy: -55.094 flat angles C4'-P-C4' energy: -61.000 flat angles P-C4'-P energy: -42.673 tors. eta vs tors. theta energy: -72.337 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -1254.881549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.881549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.481549 (E_RNA) where: Base-Base interactions energy: -714.922 where: short stacking energy: -276.528 Base-Backbone interact. energy: -1.729 local terms energy: -289.831255 where: bonds (distance) C4'-P energy: -46.943 bonds (distance) P-C4' energy: -57.873 flat angles C4'-P-C4' energy: -62.519 flat angles P-C4'-P energy: -40.808 tors. eta vs tors. theta energy: -81.689 Dist. restrs. and SS energy: -248.400 (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: 3 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1519.989314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.989314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.789314 (E_RNA) where: Base-Base interactions energy: -878.916 where: short stacking energy: -364.189 Base-Backbone interact. energy: -1.817 local terms energy: -380.056682 where: bonds (distance) C4'-P energy: -66.630 bonds (distance) P-C4' energy: -68.794 flat angles C4'-P-C4' energy: -81.206 flat angles P-C4'-P energy: -53.327 tors. eta vs tors. theta energy: -110.100 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1494.676057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.676057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.076057 (E_RNA) where: Base-Base interactions energy: -867.051 where: short stacking energy: -348.240 Base-Backbone interact. energy: -1.278 local terms energy: -370.746388 where: bonds (distance) C4'-P energy: -65.895 bonds (distance) P-C4' energy: -70.530 flat angles C4'-P-C4' energy: -80.580 flat angles P-C4'-P energy: -45.759 tors. eta vs tors. theta energy: -107.982 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -1437.394327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.394327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.194327 (E_RNA) where: Base-Base interactions energy: -838.895 where: short stacking energy: -349.692 Base-Backbone interact. energy: -0.840 local terms energy: -338.459015 where: bonds (distance) C4'-P energy: -60.693 bonds (distance) P-C4' energy: -61.832 flat angles C4'-P-C4' energy: -70.619 flat angles P-C4'-P energy: -46.431 tors. eta vs tors. theta energy: -98.885 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -1420.428770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.428770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.628770 (E_RNA) where: Base-Base interactions energy: -825.947 where: short stacking energy: -332.062 Base-Backbone interact. energy: -0.808 local terms energy: -339.873600 where: bonds (distance) C4'-P energy: -49.544 bonds (distance) P-C4' energy: -66.113 flat angles C4'-P-C4' energy: -71.161 flat angles P-C4'-P energy: -51.144 tors. eta vs tors. theta energy: -101.912 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -1425.766931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.766931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.566931 (E_RNA) where: Base-Base interactions energy: -830.526 where: short stacking energy: -341.476 Base-Backbone interact. energy: -1.181 local terms energy: -343.860058 where: bonds (distance) C4'-P energy: -60.045 bonds (distance) P-C4' energy: -55.409 flat angles C4'-P-C4' energy: -74.584 flat angles P-C4'-P energy: -49.577 tors. eta vs tors. theta energy: -104.244 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -1388.990476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.990476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.390476 (E_RNA) where: Base-Base interactions energy: -790.242 where: short stacking energy: -333.054 Base-Backbone interact. energy: 0.874 local terms energy: -344.022264 where: bonds (distance) C4'-P energy: -61.032 bonds (distance) P-C4' energy: -60.148 flat angles C4'-P-C4' energy: -69.405 flat angles P-C4'-P energy: -50.982 tors. eta vs tors. theta energy: -102.455 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -1364.076076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.076076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.276076 (E_RNA) where: Base-Base interactions energy: -765.060 where: short stacking energy: -309.540 Base-Backbone interact. energy: -1.511 local terms energy: -343.705076 where: bonds (distance) C4'-P energy: -57.070 bonds (distance) P-C4' energy: -66.656 flat angles C4'-P-C4' energy: -73.139 flat angles P-C4'-P energy: -46.862 tors. eta vs tors. theta energy: -99.978 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -1260.986402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.986402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.986402 (E_RNA) where: Base-Base interactions energy: -696.856 where: short stacking energy: -277.032 Base-Backbone interact. energy: -0.757 local terms energy: -311.373417 where: bonds (distance) C4'-P energy: -60.774 bonds (distance) P-C4' energy: -61.779 flat angles C4'-P-C4' energy: -68.946 flat angles P-C4'-P energy: -38.774 tors. eta vs tors. theta energy: -81.100 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -1277.300443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.300443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.700443 (E_RNA) where: Base-Base interactions energy: -712.852 where: short stacking energy: -295.912 Base-Backbone interact. energy: -0.653 local terms energy: -308.194947 where: bonds (distance) C4'-P energy: -51.195 bonds (distance) P-C4' energy: -50.224 flat angles C4'-P-C4' energy: -70.130 flat angles P-C4'-P energy: -49.746 tors. eta vs tors. theta energy: -86.900 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -1270.898840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.898840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.898840 (E_RNA) where: Base-Base interactions energy: -720.395 where: short stacking energy: -277.128 Base-Backbone interact. energy: -2.113 local terms energy: -296.391472 where: bonds (distance) C4'-P energy: -58.502 bonds (distance) P-C4' energy: -45.621 flat angles C4'-P-C4' energy: -63.286 flat angles P-C4'-P energy: -44.116 tors. eta vs tors. theta energy: -84.866 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1524.035451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.035451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.235451 (E_RNA) where: Base-Base interactions energy: -887.863 where: short stacking energy: -359.315 Base-Backbone interact. energy: -1.714 local terms energy: -380.657805 where: bonds (distance) C4'-P energy: -65.963 bonds (distance) P-C4' energy: -69.059 flat angles C4'-P-C4' energy: -78.266 flat angles P-C4'-P energy: -56.016 tors. eta vs tors. theta energy: -111.354 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1496.024988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.024988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.224988 (E_RNA) where: Base-Base interactions energy: -892.852 where: short stacking energy: -368.288 Base-Backbone interact. energy: -0.988 local terms energy: -348.385381 where: bonds (distance) C4'-P energy: -59.838 bonds (distance) P-C4' energy: -67.738 flat angles C4'-P-C4' energy: -69.304 flat angles P-C4'-P energy: -46.955 tors. eta vs tors. theta energy: -104.551 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -1440.364324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.364324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.564324 (E_RNA) where: Base-Base interactions energy: -833.145 where: short stacking energy: -347.544 Base-Backbone interact. energy: 0.183 local terms energy: -353.601947 where: bonds (distance) C4'-P energy: -60.963 bonds (distance) P-C4' energy: -63.407 flat angles C4'-P-C4' energy: -74.455 flat angles P-C4'-P energy: -48.104 tors. eta vs tors. theta energy: -106.673 Dist. restrs. and SS energy: -253.800 (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: 10 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -1423.692619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.692619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.692619 (E_RNA) where: Base-Base interactions energy: -823.659 where: short stacking energy: -343.029 Base-Backbone interact. energy: -0.519 local terms energy: -347.514570 where: bonds (distance) C4'-P energy: -66.520 bonds (distance) P-C4' energy: -64.194 flat angles C4'-P-C4' energy: -68.558 flat angles P-C4'-P energy: -49.125 tors. eta vs tors. theta energy: -99.117 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -1384.431437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.431437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.031437 (E_RNA) where: Base-Base interactions energy: -807.746 where: short stacking energy: -324.147 Base-Backbone interact. energy: -0.952 local terms energy: -318.333339 where: bonds (distance) C4'-P energy: -60.753 bonds (distance) P-C4' energy: -55.789 flat angles C4'-P-C4' energy: -66.086 flat angles P-C4'-P energy: -49.743 tors. eta vs tors. theta energy: -85.963 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -1361.634067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.634067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.034067 (E_RNA) where: Base-Base interactions energy: -768.998 where: short stacking energy: -314.855 Base-Backbone interact. energy: -1.155 local terms energy: -335.880335 where: bonds (distance) C4'-P energy: -45.398 bonds (distance) P-C4' energy: -74.124 flat angles C4'-P-C4' energy: -73.185 flat angles P-C4'-P energy: -46.578 tors. eta vs tors. theta energy: -96.595 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -1332.116075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.116075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.316075 (E_RNA) where: Base-Base interactions energy: -766.240 where: short stacking energy: -303.672 Base-Backbone interact. energy: -1.962 local terms energy: -310.113504 where: bonds (distance) C4'-P energy: -36.573 bonds (distance) P-C4' energy: -70.046 flat angles C4'-P-C4' energy: -60.721 flat angles P-C4'-P energy: -45.527 tors. eta vs tors. theta energy: -97.246 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -1276.393982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.393982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.993982 (E_RNA) where: Base-Base interactions energy: -716.128 where: short stacking energy: -285.576 Base-Backbone interact. energy: 1.142 local terms energy: -313.007635 where: bonds (distance) C4'-P energy: -58.693 bonds (distance) P-C4' energy: -64.754 flat angles C4'-P-C4' energy: -66.120 flat angles P-C4'-P energy: -38.948 tors. eta vs tors. theta energy: -84.494 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -1320.075926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.075926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.675926 (E_RNA) where: Base-Base interactions energy: -757.877 where: short stacking energy: -284.387 Base-Backbone interact. energy: -1.095 local terms energy: -312.704176 where: bonds (distance) C4'-P energy: -50.842 bonds (distance) P-C4' energy: -57.545 flat angles C4'-P-C4' energy: -64.602 flat angles P-C4'-P energy: -49.321 tors. eta vs tors. theta energy: -90.395 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -1224.019497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.019497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.419497 (E_RNA) where: Base-Base interactions energy: -691.710 where: short stacking energy: -276.242 Base-Backbone interact. energy: -0.756 local terms energy: -284.953197 where: bonds (distance) C4'-P energy: -57.692 bonds (distance) P-C4' energy: -59.674 flat angles C4'-P-C4' energy: -65.451 flat angles P-C4'-P energy: -28.839 tors. eta vs tors. theta energy: -73.296 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1521.658933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.658933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.058933 (E_RNA) where: Base-Base interactions energy: -885.689 where: short stacking energy: -369.596 Base-Backbone interact. energy: 1.109 local terms energy: -381.479210 where: bonds (distance) C4'-P energy: -62.470 bonds (distance) P-C4' energy: -72.343 flat angles C4'-P-C4' energy: -75.177 flat angles P-C4'-P energy: -54.674 tors. eta vs tors. theta energy: -116.815 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1499.341899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.341899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.141899 (E_RNA) where: Base-Base interactions energy: -860.063 where: short stacking energy: -342.263 Base-Backbone interact. energy: -0.352 local terms energy: -379.726726 where: bonds (distance) C4'-P energy: -70.428 bonds (distance) P-C4' energy: -71.454 flat angles C4'-P-C4' energy: -80.719 flat angles P-C4'-P energy: -54.228 tors. eta vs tors. theta energy: -102.899 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -1441.395012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.395012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.795012 (E_RNA) where: Base-Base interactions energy: -841.450 where: short stacking energy: -346.068 Base-Backbone interact. energy: -1.049 local terms energy: -343.295869 where: bonds (distance) C4'-P energy: -52.590 bonds (distance) P-C4' energy: -58.874 flat angles C4'-P-C4' energy: -74.384 flat angles P-C4'-P energy: -53.144 tors. eta vs tors. theta energy: -104.305 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -1428.194264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.194264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.794264 (E_RNA) where: Base-Base interactions energy: -821.467 where: short stacking energy: -352.760 Base-Backbone interact. energy: -1.297 local terms energy: -357.030786 where: bonds (distance) C4'-P energy: -64.625 bonds (distance) P-C4' energy: -69.231 flat angles C4'-P-C4' energy: -80.188 flat angles P-C4'-P energy: -44.345 tors. eta vs tors. theta energy: -98.642 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -1414.534106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.534106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.734106 (E_RNA) where: Base-Base interactions energy: -828.666 where: short stacking energy: -326.120 Base-Backbone interact. energy: 1.301 local terms energy: -333.368834 where: bonds (distance) C4'-P energy: -54.572 bonds (distance) P-C4' energy: -65.963 flat angles C4'-P-C4' energy: -69.236 flat angles P-C4'-P energy: -45.381 tors. eta vs tors. theta energy: -98.218 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -1396.333807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.333807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.733807 (E_RNA) where: Base-Base interactions energy: -814.741 where: short stacking energy: -338.788 Base-Backbone interact. energy: -0.027 local terms energy: -325.965669 where: bonds (distance) C4'-P energy: -59.686 bonds (distance) P-C4' energy: -42.591 flat angles C4'-P-C4' energy: -65.102 flat angles P-C4'-P energy: -54.197 tors. eta vs tors. theta energy: -104.391 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -1350.172785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.172785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.572785 (E_RNA) where: Base-Base interactions energy: -767.852 where: short stacking energy: -308.203 Base-Backbone interact. energy: -1.374 local terms energy: -325.346446 where: bonds (distance) C4'-P energy: -55.394 bonds (distance) P-C4' energy: -55.821 flat angles C4'-P-C4' energy: -72.726 flat angles P-C4'-P energy: -48.025 tors. eta vs tors. theta energy: -93.381 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -1311.149582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.149582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.149582 (E_RNA) where: Base-Base interactions energy: -753.908 where: short stacking energy: -295.467 Base-Backbone interact. energy: -0.492 local terms energy: -304.749414 where: bonds (distance) C4'-P energy: -51.055 bonds (distance) P-C4' energy: -62.928 flat angles C4'-P-C4' energy: -61.471 flat angles P-C4'-P energy: -44.745 tors. eta vs tors. theta energy: -84.550 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -1280.372319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.372319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.172319 (E_RNA) where: Base-Base interactions energy: -705.064 where: short stacking energy: -269.477 Base-Backbone interact. energy: -0.456 local terms energy: -315.652361 where: bonds (distance) C4'-P energy: -66.100 bonds (distance) P-C4' energy: -59.658 flat angles C4'-P-C4' energy: -63.546 flat angles P-C4'-P energy: -49.019 tors. eta vs tors. theta energy: -77.329 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -1236.831242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.831242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.631242 (E_RNA) where: Base-Base interactions energy: -700.825 where: short stacking energy: -280.380 Base-Backbone interact. energy: -1.168 local terms energy: -284.638448 where: bonds (distance) C4'-P energy: -47.346 bonds (distance) P-C4' energy: -60.505 flat angles C4'-P-C4' energy: -51.727 flat angles P-C4'-P energy: -40.796 tors. eta vs tors. theta energy: -84.264 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1511.811516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.811516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.411516 (E_RNA) where: Base-Base interactions energy: -887.362 where: short stacking energy: -360.990 Base-Backbone interact. energy: -1.781 local terms energy: -365.268629 where: bonds (distance) C4'-P energy: -74.930 bonds (distance) P-C4' energy: -64.657 flat angles C4'-P-C4' energy: -72.226 flat angles P-C4'-P energy: -46.310 tors. eta vs tors. theta energy: -107.145 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1494.023105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.023105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.623105 (E_RNA) where: Base-Base interactions energy: -866.759 where: short stacking energy: -355.210 Base-Backbone interact. energy: 0.298 local terms energy: -370.162258 where: bonds (distance) C4'-P energy: -63.689 bonds (distance) P-C4' energy: -57.314 flat angles C4'-P-C4' energy: -82.699 flat angles P-C4'-P energy: -56.854 tors. eta vs tors. theta energy: -109.606 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -1432.007793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.007793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.607793 (E_RNA) where: Base-Base interactions energy: -817.329 where: short stacking energy: -337.061 Base-Backbone interact. energy: -4.115 local terms energy: -353.163675 where: bonds (distance) C4'-P energy: -67.098 bonds (distance) P-C4' energy: -64.444 flat angles C4'-P-C4' energy: -75.840 flat angles P-C4'-P energy: -44.942 tors. eta vs tors. theta energy: -100.839 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -1456.335878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.335878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.935878 (E_RNA) where: Base-Base interactions energy: -842.778 where: short stacking energy: -353.913 Base-Backbone interact. energy: -1.611 local terms energy: -354.547364 where: bonds (distance) C4'-P energy: -58.921 bonds (distance) P-C4' energy: -65.055 flat angles C4'-P-C4' energy: -77.842 flat angles P-C4'-P energy: -49.425 tors. eta vs tors. theta energy: -103.304 Dist. restrs. and SS energy: -257.400 (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: 300 Temperature: 1.100000 Total energy: -1400.681160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.681160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.881160 (E_RNA) where: Base-Base interactions energy: -816.159 where: short stacking energy: -340.221 Base-Backbone interact. energy: 3.142 local terms energy: -333.864132 where: bonds (distance) C4'-P energy: -55.453 bonds (distance) P-C4' energy: -59.934 flat angles C4'-P-C4' energy: -73.621 flat angles P-C4'-P energy: -44.126 tors. eta vs tors. theta energy: -100.731 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -1409.915077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.915077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.315077 (E_RNA) where: Base-Base interactions energy: -806.254 where: short stacking energy: -330.188 Base-Backbone interact. energy: -0.898 local terms energy: -347.163257 where: bonds (distance) C4'-P energy: -59.427 bonds (distance) P-C4' energy: -67.945 flat angles C4'-P-C4' energy: -73.549 flat angles P-C4'-P energy: -45.276 tors. eta vs tors. theta energy: -100.966 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -1354.034047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.034047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.434047 (E_RNA) where: Base-Base interactions energy: -776.252 where: short stacking energy: -312.743 Base-Backbone interact. energy: -2.302 local terms energy: -319.880057 where: bonds (distance) C4'-P energy: -48.479 bonds (distance) P-C4' energy: -67.240 flat angles C4'-P-C4' energy: -64.673 flat angles P-C4'-P energy: -48.097 tors. eta vs tors. theta energy: -91.390 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -1315.942920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.942920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.942920 (E_RNA) where: Base-Base interactions energy: -758.322 where: short stacking energy: -308.071 Base-Backbone interact. energy: -0.713 local terms energy: -304.908436 where: bonds (distance) C4'-P energy: -45.283 bonds (distance) P-C4' energy: -47.051 flat angles C4'-P-C4' energy: -74.215 flat angles P-C4'-P energy: -43.868 tors. eta vs tors. theta energy: -94.491 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -1247.157204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.157204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.557204 (E_RNA) where: Base-Base interactions energy: -710.067 where: short stacking energy: -275.684 Base-Backbone interact. energy: 4.244 local terms energy: -294.733811 where: bonds (distance) C4'-P energy: -49.703 bonds (distance) P-C4' energy: -56.205 flat angles C4'-P-C4' energy: -62.943 flat angles P-C4'-P energy: -42.093 tors. eta vs tors. theta energy: -83.791 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -1231.899783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.899783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.899783 (E_RNA) where: Base-Base interactions energy: -694.527 where: short stacking energy: -276.363 Base-Backbone interact. energy: 0.715 local terms energy: -286.087817 where: bonds (distance) C4'-P energy: -52.064 bonds (distance) P-C4' energy: -56.569 flat angles C4'-P-C4' energy: -61.188 flat angles P-C4'-P energy: -41.550 tors. eta vs tors. theta energy: -74.716 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1544.056449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.056449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.656449 (E_RNA) where: Base-Base interactions energy: -913.764 where: short stacking energy: -387.429 Base-Backbone interact. energy: -2.451 local terms energy: -370.440798 where: bonds (distance) C4'-P energy: -66.483 bonds (distance) P-C4' energy: -63.741 flat angles C4'-P-C4' energy: -72.110 flat angles P-C4'-P energy: -58.156 tors. eta vs tors. theta energy: -109.951 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -1495.568996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.568996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.168996 (E_RNA) where: Base-Base interactions energy: -869.962 where: short stacking energy: -354.415 Base-Backbone interact. energy: -0.578 local terms energy: -367.628455 where: bonds (distance) C4'-P energy: -61.604 bonds (distance) P-C4' energy: -63.244 flat angles C4'-P-C4' energy: -75.850 flat angles P-C4'-P energy: -60.065 tors. eta vs tors. theta energy: -106.864 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -1427.595781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.595781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.995781 (E_RNA) where: Base-Base interactions energy: -818.370 where: short stacking energy: -339.292 Base-Backbone interact. energy: -1.401 local terms energy: -352.224613 where: bonds (distance) C4'-P energy: -64.040 bonds (distance) P-C4' energy: -63.059 flat angles C4'-P-C4' energy: -75.211 flat angles P-C4'-P energy: -52.872 tors. eta vs tors. theta energy: -97.042 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -1427.614941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.614941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.814941 (E_RNA) where: Base-Base interactions energy: -835.156 where: short stacking energy: -334.559 Base-Backbone interact. energy: 1.656 local terms energy: -340.315114 where: bonds (distance) C4'-P energy: -58.742 bonds (distance) P-C4' energy: -61.481 flat angles C4'-P-C4' energy: -76.136 flat angles P-C4'-P energy: -44.794 tors. eta vs tors. theta energy: -99.162 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -1388.328633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.328633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.328633 (E_RNA) where: Base-Base interactions energy: -792.504 where: short stacking energy: -325.388 Base-Backbone interact. energy: -1.030 local terms energy: -342.794354 where: bonds (distance) C4'-P energy: -63.218 bonds (distance) P-C4' energy: -56.107 flat angles C4'-P-C4' energy: -69.267 flat angles P-C4'-P energy: -55.120 tors. eta vs tors. theta energy: -99.082 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -1357.491032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.491032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.691032 (E_RNA) where: Base-Base interactions energy: -780.734 where: short stacking energy: -310.509 Base-Backbone interact. energy: -1.087 local terms energy: -321.870115 where: bonds (distance) C4'-P energy: -62.406 bonds (distance) P-C4' energy: -58.909 flat angles C4'-P-C4' energy: -67.029 flat angles P-C4'-P energy: -38.824 tors. eta vs tors. theta energy: -94.703 Dist. restrs. and SS energy: -253.800 (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: 301 Temperature: 1.200000 Total energy: -1350.292004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.292004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.692004 (E_RNA) where: Base-Base interactions energy: -760.908 where: short stacking energy: -315.565 Base-Backbone interact. energy: 0.174 local terms energy: -333.957256 where: bonds (distance) C4'-P energy: -66.307 bonds (distance) P-C4' energy: -62.774 flat angles C4'-P-C4' energy: -63.945 flat angles P-C4'-P energy: -43.051 tors. eta vs tors. theta energy: -97.880 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -1304.197364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.197364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.397364 (E_RNA) where: Base-Base interactions energy: -739.800 where: short stacking energy: -289.383 Base-Backbone interact. energy: -1.140 local terms energy: -309.457257 where: bonds (distance) C4'-P energy: -51.659 bonds (distance) P-C4' energy: -56.387 flat angles C4'-P-C4' energy: -69.140 flat angles P-C4'-P energy: -46.736 tors. eta vs tors. theta energy: -85.534 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -1238.109134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.109134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.709134 (E_RNA) where: Base-Base interactions energy: -695.424 where: short stacking energy: -270.698 Base-Backbone interact. energy: -1.694 local terms energy: -292.591536 where: bonds (distance) C4'-P energy: -50.993 bonds (distance) P-C4' energy: -59.992 flat angles C4'-P-C4' energy: -63.600 flat angles P-C4'-P energy: -29.926 tors. eta vs tors. theta energy: -88.081 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -1255.815225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.815225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.415225 (E_RNA) where: Base-Base interactions energy: -717.759 where: short stacking energy: -270.842 Base-Backbone interact. energy: 0.916 local terms energy: -290.573039 where: bonds (distance) C4'-P energy: -43.769 bonds (distance) P-C4' energy: -55.627 flat angles C4'-P-C4' energy: -56.741 flat angles P-C4'-P energy: -46.906 tors. eta vs tors. theta energy: -87.531 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1533.232929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.232929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.832929 (E_RNA) where: Base-Base interactions energy: -891.505 where: short stacking energy: -370.392 Base-Backbone interact. energy: -1.705 local terms energy: -382.622901 where: bonds (distance) C4'-P energy: -72.440 bonds (distance) P-C4' energy: -67.666 flat angles C4'-P-C4' energy: -75.262 flat angles P-C4'-P energy: -57.621 tors. eta vs tors. theta energy: -109.633 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -1491.354306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.354306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.554306 (E_RNA) where: Base-Base interactions energy: -853.543 where: short stacking energy: -360.951 Base-Backbone interact. energy: -2.199 local terms energy: -381.812607 where: bonds (distance) C4'-P energy: -68.807 bonds (distance) P-C4' energy: -71.372 flat angles C4'-P-C4' energy: -80.370 flat angles P-C4'-P energy: -48.316 tors. eta vs tors. theta energy: -112.949 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -1453.799339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.799339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.799339 (E_RNA) where: Base-Base interactions energy: -825.641 where: short stacking energy: -357.680 Base-Backbone interact. energy: -0.445 local terms energy: -375.713031 where: bonds (distance) C4'-P energy: -67.727 bonds (distance) P-C4' energy: -66.722 flat angles C4'-P-C4' energy: -75.703 flat angles P-C4'-P energy: -56.340 tors. eta vs tors. theta energy: -109.221 Dist. restrs. and SS energy: -252.000 (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: 10 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -1399.411365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.411365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.411365 (E_RNA) where: Base-Base interactions energy: -823.449 where: short stacking energy: -342.261 Base-Backbone interact. energy: -0.632 local terms energy: -323.330384 where: bonds (distance) C4'-P energy: -51.278 bonds (distance) P-C4' energy: -63.091 flat angles C4'-P-C4' energy: -69.772 flat angles P-C4'-P energy: -36.454 tors. eta vs tors. theta energy: -102.736 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -1405.942850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.942850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.942850 (E_RNA) where: Base-Base interactions energy: -812.323 where: short stacking energy: -342.489 Base-Backbone interact. energy: 2.614 local terms energy: -344.233982 where: bonds (distance) C4'-P energy: -60.199 bonds (distance) P-C4' energy: -69.829 flat angles C4'-P-C4' energy: -74.622 flat angles P-C4'-P energy: -38.426 tors. eta vs tors. theta energy: -101.157 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -1375.996710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.996710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.396710 (E_RNA) where: Base-Base interactions energy: -781.437 where: short stacking energy: -327.599 Base-Backbone interact. energy: -0.671 local terms energy: -338.288245 where: bonds (distance) C4'-P energy: -63.080 bonds (distance) P-C4' energy: -58.800 flat angles C4'-P-C4' energy: -66.301 flat angles P-C4'-P energy: -50.249 tors. eta vs tors. theta energy: -99.858 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -1350.229099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.229099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.029099 (E_RNA) where: Base-Base interactions energy: -786.452 where: short stacking energy: -323.809 Base-Backbone interact. energy: -0.144 local terms energy: -304.433530 where: bonds (distance) C4'-P energy: -45.382 bonds (distance) P-C4' energy: -46.932 flat angles C4'-P-C4' energy: -58.663 flat angles P-C4'-P energy: -49.560 tors. eta vs tors. theta energy: -103.896 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -1309.386350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.386350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.786350 (E_RNA) where: Base-Base interactions energy: -759.359 where: short stacking energy: -304.650 Base-Backbone interact. energy: -1.257 local terms energy: -293.169892 where: bonds (distance) C4'-P energy: -55.267 bonds (distance) P-C4' energy: -51.191 flat angles C4'-P-C4' energy: -67.048 flat angles P-C4'-P energy: -28.704 tors. eta vs tors. theta energy: -90.960 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -1276.091717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.091717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.491717 (E_RNA) where: Base-Base interactions energy: -715.813 where: short stacking energy: -285.020 Base-Backbone interact. energy: -1.182 local terms energy: -303.496309 where: bonds (distance) C4'-P energy: -53.838 bonds (distance) P-C4' energy: -54.467 flat angles C4'-P-C4' energy: -65.416 flat angles P-C4'-P energy: -41.251 tors. eta vs tors. theta energy: -88.524 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -1219.321095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.321095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.921095 (E_RNA) where: Base-Base interactions energy: -706.077 where: short stacking energy: -268.406 Base-Backbone interact. energy: -0.264 local terms energy: -264.580453 where: bonds (distance) C4'-P energy: -51.430 bonds (distance) P-C4' energy: -54.154 flat angles C4'-P-C4' energy: -60.371 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -74.687 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1548.320740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.320740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.920740 (E_RNA) where: Base-Base interactions energy: -932.911 where: short stacking energy: -368.879 Base-Backbone interact. energy: -0.814 local terms energy: -357.195082 where: bonds (distance) C4'-P energy: -59.150 bonds (distance) P-C4' energy: -58.741 flat angles C4'-P-C4' energy: -76.932 flat angles P-C4'-P energy: -53.944 tors. eta vs tors. theta energy: -108.427 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1496.141850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.141850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.741850 (E_RNA) where: Base-Base interactions energy: -866.546 where: short stacking energy: -343.897 Base-Backbone interact. energy: -0.772 local terms energy: -371.423853 where: bonds (distance) C4'-P energy: -68.723 bonds (distance) P-C4' energy: -61.913 flat angles C4'-P-C4' energy: -77.078 flat angles P-C4'-P energy: -57.627 tors. eta vs tors. theta energy: -106.082 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -1467.229850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.229850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.829850 (E_RNA) where: Base-Base interactions energy: -850.682 where: short stacking energy: -343.125 Base-Backbone interact. energy: -2.150 local terms energy: -356.998207 where: bonds (distance) C4'-P energy: -60.842 bonds (distance) P-C4' energy: -64.794 flat angles C4'-P-C4' energy: -72.964 flat angles P-C4'-P energy: -51.757 tors. eta vs tors. theta energy: -106.642 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -1401.250644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.250644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.650644 (E_RNA) where: Base-Base interactions energy: -813.830 where: short stacking energy: -326.571 Base-Backbone interact. energy: -0.641 local terms energy: -331.180241 where: bonds (distance) C4'-P energy: -49.987 bonds (distance) P-C4' energy: -68.558 flat angles C4'-P-C4' energy: -71.320 flat angles P-C4'-P energy: -42.985 tors. eta vs tors. theta energy: -98.329 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -1385.392578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.392578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.992578 (E_RNA) where: Base-Base interactions energy: -791.020 where: short stacking energy: -315.700 Base-Backbone interact. energy: -0.768 local terms energy: -336.203780 where: bonds (distance) C4'-P energy: -63.005 bonds (distance) P-C4' energy: -62.066 flat angles C4'-P-C4' energy: -72.759 flat angles P-C4'-P energy: -46.510 tors. eta vs tors. theta energy: -91.863 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -1383.115493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.115493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.515493 (E_RNA) where: Base-Base interactions energy: -805.112 where: short stacking energy: -340.550 Base-Backbone interact. energy: -0.250 local terms energy: -322.153091 where: bonds (distance) C4'-P energy: -45.232 bonds (distance) P-C4' energy: -60.116 flat angles C4'-P-C4' energy: -71.490 flat angles P-C4'-P energy: -45.216 tors. eta vs tors. theta energy: -100.099 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -1340.976930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.976930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.376930 (E_RNA) where: Base-Base interactions energy: -779.272 where: short stacking energy: -311.757 Base-Backbone interact. energy: -0.017 local terms energy: -306.087931 where: bonds (distance) C4'-P energy: -58.160 bonds (distance) P-C4' energy: -46.500 flat angles C4'-P-C4' energy: -62.723 flat angles P-C4'-P energy: -50.678 tors. eta vs tors. theta energy: -88.027 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -1310.117342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.117342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.117342 (E_RNA) where: Base-Base interactions energy: -743.579 where: short stacking energy: -291.284 Base-Backbone interact. energy: -0.621 local terms energy: -322.917318 where: bonds (distance) C4'-P energy: -62.593 bonds (distance) P-C4' energy: -59.398 flat angles C4'-P-C4' energy: -66.814 flat angles P-C4'-P energy: -40.153 tors. eta vs tors. theta energy: -93.959 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -1289.934360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.934360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.334360 (E_RNA) where: Base-Base interactions energy: -722.891 where: short stacking energy: -308.000 Base-Backbone interact. energy: -2.408 local terms energy: -309.035639 where: bonds (distance) C4'-P energy: -61.526 bonds (distance) P-C4' energy: -52.404 flat angles C4'-P-C4' energy: -74.143 flat angles P-C4'-P energy: -32.320 tors. eta vs tors. theta energy: -88.642 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -1199.656949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.656949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.856949 (E_RNA) where: Base-Base interactions energy: -684.406 where: short stacking energy: -276.677 Base-Backbone interact. energy: -0.953 local terms energy: -269.497754 where: bonds (distance) C4'-P energy: -45.437 bonds (distance) P-C4' energy: -41.795 flat angles C4'-P-C4' energy: -64.635 flat angles P-C4'-P energy: -34.159 tors. eta vs tors. theta energy: -83.472 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1529.989398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.989398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.589398 (E_RNA) where: Base-Base interactions energy: -875.973 where: short stacking energy: -365.948 Base-Backbone interact. energy: -3.735 local terms energy: -392.881001 where: bonds (distance) C4'-P energy: -70.323 bonds (distance) P-C4' energy: -70.427 flat angles C4'-P-C4' energy: -84.049 flat angles P-C4'-P energy: -56.300 tors. eta vs tors. theta energy: -111.783 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -1516.230915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.230915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.430915 (E_RNA) where: Base-Base interactions energy: -884.551 where: short stacking energy: -365.281 Base-Backbone interact. energy: 0.280 local terms energy: -378.159247 where: bonds (distance) C4'-P energy: -67.162 bonds (distance) P-C4' energy: -70.402 flat angles C4'-P-C4' energy: -77.539 flat angles P-C4'-P energy: -53.497 tors. eta vs tors. theta energy: -109.560 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -1448.277947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.277947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.077947 (E_RNA) where: Base-Base interactions energy: -838.624 where: short stacking energy: -346.223 Base-Backbone interact. energy: -0.910 local terms energy: -349.543314 where: bonds (distance) C4'-P energy: -60.735 bonds (distance) P-C4' energy: -69.103 flat angles C4'-P-C4' energy: -74.229 flat angles P-C4'-P energy: -45.049 tors. eta vs tors. theta energy: -100.427 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -1405.434058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.434058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.434058 (E_RNA) where: Base-Base interactions energy: -828.720 where: short stacking energy: -342.809 Base-Backbone interact. energy: -1.314 local terms energy: -323.400285 where: bonds (distance) C4'-P energy: -56.520 bonds (distance) P-C4' energy: -57.106 flat angles C4'-P-C4' energy: -70.268 flat angles P-C4'-P energy: -49.243 tors. eta vs tors. theta energy: -90.263 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -1384.284096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.284096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.084096 (E_RNA) where: Base-Base interactions energy: -819.525 where: short stacking energy: -332.419 Base-Backbone interact. energy: 0.059 local terms energy: -314.617849 where: bonds (distance) C4'-P energy: -51.740 bonds (distance) P-C4' energy: -58.359 flat angles C4'-P-C4' energy: -68.367 flat angles P-C4'-P energy: -37.031 tors. eta vs tors. theta energy: -99.120 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -1384.351234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.351234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.351234 (E_RNA) where: Base-Base interactions energy: -795.742 where: short stacking energy: -331.823 Base-Backbone interact. energy: -0.950 local terms energy: -335.659163 where: bonds (distance) C4'-P energy: -60.965 bonds (distance) P-C4' energy: -65.747 flat angles C4'-P-C4' energy: -66.440 flat angles P-C4'-P energy: -47.813 tors. eta vs tors. theta energy: -94.694 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -1323.812030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.812030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.212030 (E_RNA) where: Base-Base interactions energy: -749.530 where: short stacking energy: -312.688 Base-Backbone interact. energy: -0.538 local terms energy: -318.144476 where: bonds (distance) C4'-P energy: -41.292 bonds (distance) P-C4' energy: -71.152 flat angles C4'-P-C4' energy: -69.771 flat angles P-C4'-P energy: -39.311 tors. eta vs tors. theta energy: -96.618 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -1328.294428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.294428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.094428 (E_RNA) where: Base-Base interactions energy: -763.489 where: short stacking energy: -312.995 Base-Backbone interact. energy: -1.044 local terms energy: -313.561555 where: bonds (distance) C4'-P energy: -55.535 bonds (distance) P-C4' energy: -50.176 flat angles C4'-P-C4' energy: -71.254 flat angles P-C4'-P energy: -47.799 tors. eta vs tors. theta energy: -88.797 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -1298.833021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.833021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.833021 (E_RNA) where: Base-Base interactions energy: -725.436 where: short stacking energy: -296.982 Base-Backbone interact. energy: 0.162 local terms energy: -321.558371 where: bonds (distance) C4'-P energy: -58.712 bonds (distance) P-C4' energy: -61.339 flat angles C4'-P-C4' energy: -63.829 flat angles P-C4'-P energy: -45.449 tors. eta vs tors. theta energy: -92.230 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -1251.909643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.909643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.509643 (E_RNA) where: Base-Base interactions energy: -708.094 where: short stacking energy: -273.911 Base-Backbone interact. energy: -0.954 local terms energy: -294.462213 where: bonds (distance) C4'-P energy: -63.544 bonds (distance) P-C4' energy: -46.053 flat angles C4'-P-C4' energy: -63.577 flat angles P-C4'-P energy: -32.633 tors. eta vs tors. theta energy: -88.655 Dist. restrs. and SS energy: -248.400 (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: 3 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1516.453643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.453643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.253643 (E_RNA) where: Base-Base interactions energy: -873.563 where: short stacking energy: -351.865 Base-Backbone interact. energy: -1.520 local terms energy: -382.171213 where: bonds (distance) C4'-P energy: -66.922 bonds (distance) P-C4' energy: -65.103 flat angles C4'-P-C4' energy: -80.121 flat angles P-C4'-P energy: -58.774 tors. eta vs tors. theta energy: -111.250 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -1521.022450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.022450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.622450 (E_RNA) where: Base-Base interactions energy: -893.604 where: short stacking energy: -374.952 Base-Backbone interact. energy: -0.645 local terms energy: -369.372853 where: bonds (distance) C4'-P energy: -64.962 bonds (distance) P-C4' energy: -66.620 flat angles C4'-P-C4' energy: -75.328 flat angles P-C4'-P energy: -51.171 tors. eta vs tors. theta energy: -111.292 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -1447.320057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.320057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.520057 (E_RNA) where: Base-Base interactions energy: -831.850 where: short stacking energy: -319.159 Base-Backbone interact. energy: 1.275 local terms energy: -362.945711 where: bonds (distance) C4'-P energy: -69.365 bonds (distance) P-C4' energy: -61.635 flat angles C4'-P-C4' energy: -79.606 flat angles P-C4'-P energy: -55.086 tors. eta vs tors. theta energy: -97.254 Dist. restrs. and SS energy: -253.800 (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: 5 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -1442.302715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.302715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.902715 (E_RNA) where: Base-Base interactions energy: -829.978 where: short stacking energy: -344.014 Base-Backbone interact. energy: -1.435 local terms energy: -353.490268 where: bonds (distance) C4'-P energy: -60.390 bonds (distance) P-C4' energy: -63.127 flat angles C4'-P-C4' energy: -79.884 flat angles P-C4'-P energy: -48.738 tors. eta vs tors. theta energy: -101.351 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -1381.863041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.863041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.663041 (E_RNA) where: Base-Base interactions energy: -793.702 where: short stacking energy: -324.645 Base-Backbone interact. energy: -2.020 local terms energy: -326.940764 where: bonds (distance) C4'-P energy: -54.153 bonds (distance) P-C4' energy: -60.224 flat angles C4'-P-C4' energy: -70.333 flat angles P-C4'-P energy: -45.348 tors. eta vs tors. theta energy: -96.882 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -1340.377380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.377380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.977380 (E_RNA) where: Base-Base interactions energy: -775.067 where: short stacking energy: -305.479 Base-Backbone interact. energy: -0.671 local terms energy: -316.239894 where: bonds (distance) C4'-P energy: -65.270 bonds (distance) P-C4' energy: -48.471 flat angles C4'-P-C4' energy: -72.528 flat angles P-C4'-P energy: -42.845 tors. eta vs tors. theta energy: -87.126 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -1340.584300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.584300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.384300 (E_RNA) where: Base-Base interactions energy: -780.787 where: short stacking energy: -314.054 Base-Backbone interact. energy: -1.214 local terms energy: -317.383022 where: bonds (distance) C4'-P energy: -56.009 bonds (distance) P-C4' energy: -57.619 flat angles C4'-P-C4' energy: -74.630 flat angles P-C4'-P energy: -43.595 tors. eta vs tors. theta energy: -85.530 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -1303.709645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.709645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.509645 (E_RNA) where: Base-Base interactions energy: -741.262 where: short stacking energy: -303.716 Base-Backbone interact. energy: -1.229 local terms energy: -311.018688 where: bonds (distance) C4'-P energy: -56.532 bonds (distance) P-C4' energy: -65.782 flat angles C4'-P-C4' energy: -65.328 flat angles P-C4'-P energy: -33.814 tors. eta vs tors. theta energy: -89.563 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -1279.780174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.780174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.580174 (E_RNA) where: Base-Base interactions energy: -721.779 where: short stacking energy: -291.211 Base-Backbone interact. energy: -2.232 local terms energy: -296.568246 where: bonds (distance) C4'-P energy: -50.442 bonds (distance) P-C4' energy: -48.971 flat angles C4'-P-C4' energy: -66.090 flat angles P-C4'-P energy: -39.674 tors. eta vs tors. theta energy: -91.390 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -1245.305921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.305921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.505921 (E_RNA) where: Base-Base interactions energy: -696.345 where: short stacking energy: -271.938 Base-Backbone interact. energy: -0.256 local terms energy: -294.905192 where: bonds (distance) C4'-P energy: -44.817 bonds (distance) P-C4' energy: -68.179 flat angles C4'-P-C4' energy: -59.359 flat angles P-C4'-P energy: -46.926 tors. eta vs tors. theta energy: -75.625 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1506.322548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.322548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.322548 (E_RNA) where: Base-Base interactions energy: -872.447 where: short stacking energy: -350.024 Base-Backbone interact. energy: -1.551 local terms energy: -380.325012 where: bonds (distance) C4'-P energy: -67.640 bonds (distance) P-C4' energy: -69.190 flat angles C4'-P-C4' energy: -87.215 flat angles P-C4'-P energy: -52.545 tors. eta vs tors. theta energy: -103.735 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1514.059433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.059433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.659433 (E_RNA) where: Base-Base interactions energy: -887.121 where: short stacking energy: -365.005 Base-Backbone interact. energy: -0.004 local terms energy: -369.534198 where: bonds (distance) C4'-P energy: -63.603 bonds (distance) P-C4' energy: -70.153 flat angles C4'-P-C4' energy: -78.501 flat angles P-C4'-P energy: -49.746 tors. eta vs tors. theta energy: -107.531 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -1451.269748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.269748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.669748 (E_RNA) where: Base-Base interactions energy: -835.295 where: short stacking energy: -354.086 Base-Backbone interact. energy: -0.018 local terms energy: -360.357365 where: bonds (distance) C4'-P energy: -67.618 bonds (distance) P-C4' energy: -69.488 flat angles C4'-P-C4' energy: -70.930 flat angles P-C4'-P energy: -47.382 tors. eta vs tors. theta energy: -104.939 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -1422.233010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.233010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.833010 (E_RNA) where: Base-Base interactions energy: -809.947 where: short stacking energy: -351.199 Base-Backbone interact. energy: -2.763 local terms energy: -352.123004 where: bonds (distance) C4'-P energy: -60.889 bonds (distance) P-C4' energy: -59.837 flat angles C4'-P-C4' energy: -72.781 flat angles P-C4'-P energy: -57.402 tors. eta vs tors. theta energy: -101.214 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -1396.350219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.350219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.550219 (E_RNA) where: Base-Base interactions energy: -813.254 where: short stacking energy: -334.323 Base-Backbone interact. energy: -1.557 local terms energy: -327.739285 where: bonds (distance) C4'-P energy: -57.618 bonds (distance) P-C4' energy: -62.585 flat angles C4'-P-C4' energy: -62.653 flat angles P-C4'-P energy: -47.283 tors. eta vs tors. theta energy: -97.601 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -1362.536172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.536172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.736172 (E_RNA) where: Base-Base interactions energy: -766.077 where: short stacking energy: -316.754 Base-Backbone interact. energy: -0.532 local terms energy: -342.127466 where: bonds (distance) C4'-P energy: -59.763 bonds (distance) P-C4' energy: -60.971 flat angles C4'-P-C4' energy: -74.457 flat angles P-C4'-P energy: -56.251 tors. eta vs tors. theta energy: -90.685 Dist. restrs. and SS energy: -253.800 (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: 306 Temperature: 1.200000 Total energy: -1349.396054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.396054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.396054 (E_RNA) where: Base-Base interactions energy: -778.786 where: short stacking energy: -314.262 Base-Backbone interact. energy: -1.456 local terms energy: -317.154579 where: bonds (distance) C4'-P energy: -45.088 bonds (distance) P-C4' energy: -56.450 flat angles C4'-P-C4' energy: -73.853 flat angles P-C4'-P energy: -47.423 tors. eta vs tors. theta energy: -94.340 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -1295.487370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.487370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.887370 (E_RNA) where: Base-Base interactions energy: -744.727 where: short stacking energy: -294.693 Base-Backbone interact. energy: -0.826 local terms energy: -312.334033 where: bonds (distance) C4'-P energy: -61.038 bonds (distance) P-C4' energy: -51.705 flat angles C4'-P-C4' energy: -67.141 flat angles P-C4'-P energy: -42.613 tors. eta vs tors. theta energy: -89.838 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -1295.203773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.203773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.803773 (E_RNA) where: Base-Base interactions energy: -757.536 where: short stacking energy: -303.524 Base-Backbone interact. energy: -0.655 local terms energy: -279.612012 where: bonds (distance) C4'-P energy: -48.979 bonds (distance) P-C4' energy: -53.033 flat angles C4'-P-C4' energy: -65.745 flat angles P-C4'-P energy: -29.778 tors. eta vs tors. theta energy: -82.076 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -1233.386544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.386544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.186544 (E_RNA) where: Base-Base interactions energy: -706.200 where: short stacking energy: -278.310 Base-Backbone interact. energy: -1.458 local terms energy: -275.528323 where: bonds (distance) C4'-P energy: -50.126 bonds (distance) P-C4' energy: -52.532 flat angles C4'-P-C4' energy: -55.895 flat angles P-C4'-P energy: -40.681 tors. eta vs tors. theta energy: -76.294 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1515.000710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.000710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.800710 (E_RNA) where: Base-Base interactions energy: -888.918 where: short stacking energy: -362.007 Base-Backbone interact. energy: -0.745 local terms energy: -366.137450 where: bonds (distance) C4'-P energy: -70.940 bonds (distance) P-C4' energy: -65.499 flat angles C4'-P-C4' energy: -76.499 flat angles P-C4'-P energy: -49.340 tors. eta vs tors. theta energy: -103.861 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -1501.706465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.706465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.506465 (E_RNA) where: Base-Base interactions energy: -882.326 where: short stacking energy: -355.827 Base-Backbone interact. energy: -2.092 local terms energy: -358.088220 where: bonds (distance) C4'-P energy: -71.594 bonds (distance) P-C4' energy: -64.614 flat angles C4'-P-C4' energy: -70.267 flat angles P-C4'-P energy: -50.138 tors. eta vs tors. theta energy: -101.476 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -1445.718223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.718223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.118223 (E_RNA) where: Base-Base interactions energy: -832.845 where: short stacking energy: -337.051 Base-Backbone interact. energy: 4.942 local terms energy: -362.215200 where: bonds (distance) C4'-P energy: -69.154 bonds (distance) P-C4' energy: -57.186 flat angles C4'-P-C4' energy: -79.613 flat angles P-C4'-P energy: -55.662 tors. eta vs tors. theta energy: -100.599 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -1412.163377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.163377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.563377 (E_RNA) where: Base-Base interactions energy: -816.819 where: short stacking energy: -328.920 Base-Backbone interact. energy: 0.380 local terms energy: -340.124592 where: bonds (distance) C4'-P energy: -63.633 bonds (distance) P-C4' energy: -62.080 flat angles C4'-P-C4' energy: -68.669 flat angles P-C4'-P energy: -53.917 tors. eta vs tors. theta energy: -91.826 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -1401.614166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.614166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.014166 (E_RNA) where: Base-Base interactions energy: -796.289 where: short stacking energy: -336.798 Base-Backbone interact. energy: 3.002 local terms energy: -352.726988 where: bonds (distance) C4'-P energy: -68.405 bonds (distance) P-C4' energy: -57.474 flat angles C4'-P-C4' energy: -73.284 flat angles P-C4'-P energy: -47.204 tors. eta vs tors. theta energy: -106.360 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -1388.889633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.889633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.689633 (E_RNA) where: Base-Base interactions energy: -800.835 where: short stacking energy: -328.976 Base-Backbone interact. energy: -1.365 local terms energy: -336.489368 where: bonds (distance) C4'-P energy: -61.647 bonds (distance) P-C4' energy: -63.277 flat angles C4'-P-C4' energy: -66.067 flat angles P-C4'-P energy: -48.381 tors. eta vs tors. theta energy: -97.117 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -1349.435025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.435025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.835025 (E_RNA) where: Base-Base interactions energy: -781.269 where: short stacking energy: -314.454 Base-Backbone interact. energy: 2.839 local terms energy: -315.405095 where: bonds (distance) C4'-P energy: -53.447 bonds (distance) P-C4' energy: -55.416 flat angles C4'-P-C4' energy: -78.535 flat angles P-C4'-P energy: -35.781 tors. eta vs tors. theta energy: -92.226 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -1326.770891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.770891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.770891 (E_RNA) where: Base-Base interactions energy: -758.639 where: short stacking energy: -300.129 Base-Backbone interact. energy: -1.296 local terms energy: -314.836407 where: bonds (distance) C4'-P energy: -62.494 bonds (distance) P-C4' energy: -53.656 flat angles C4'-P-C4' energy: -71.898 flat angles P-C4'-P energy: -40.949 tors. eta vs tors. theta energy: -85.839 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -1266.915223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.915223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.915223 (E_RNA) where: Base-Base interactions energy: -701.093 where: short stacking energy: -280.991 Base-Backbone interact. energy: -1.269 local terms energy: -312.553909 where: bonds (distance) C4'-P energy: -69.301 bonds (distance) P-C4' energy: -50.172 flat angles C4'-P-C4' energy: -72.653 flat angles P-C4'-P energy: -38.153 tors. eta vs tors. theta energy: -82.276 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -1242.676919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.676919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.676919 (E_RNA) where: Base-Base interactions energy: -703.414 where: short stacking energy: -272.223 Base-Backbone interact. energy: -0.860 local terms energy: -286.403547 where: bonds (distance) C4'-P energy: -54.158 bonds (distance) P-C4' energy: -59.597 flat angles C4'-P-C4' energy: -60.083 flat angles P-C4'-P energy: -34.351 tors. eta vs tors. theta energy: -78.215 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1522.168196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.168196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.568196 (E_RNA) where: Base-Base interactions energy: -883.743 where: short stacking energy: -372.536 Base-Backbone interact. energy: -1.669 local terms energy: -381.155754 where: bonds (distance) C4'-P energy: -62.049 bonds (distance) P-C4' energy: -71.389 flat angles C4'-P-C4' energy: -79.723 flat angles P-C4'-P energy: -60.431 tors. eta vs tors. theta energy: -107.565 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1505.078401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.078401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.078401 (E_RNA) where: Base-Base interactions energy: -897.773 where: short stacking energy: -369.015 Base-Backbone interact. energy: -1.349 local terms energy: -353.956962 where: bonds (distance) C4'-P energy: -51.664 bonds (distance) P-C4' energy: -65.248 flat angles C4'-P-C4' energy: -75.465 flat angles P-C4'-P energy: -59.541 tors. eta vs tors. theta energy: -102.040 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -1474.270608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.270608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.670608 (E_RNA) where: Base-Base interactions energy: -834.573 where: short stacking energy: -337.564 Base-Backbone interact. energy: -0.581 local terms energy: -383.516151 where: bonds (distance) C4'-P energy: -73.178 bonds (distance) P-C4' energy: -67.663 flat angles C4'-P-C4' energy: -81.017 flat angles P-C4'-P energy: -53.774 tors. eta vs tors. theta energy: -107.884 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -1429.170106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.170106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.170106 (E_RNA) where: Base-Base interactions energy: -824.399 where: short stacking energy: -335.384 Base-Backbone interact. energy: -0.828 local terms energy: -351.943144 where: bonds (distance) C4'-P energy: -55.021 bonds (distance) P-C4' energy: -73.543 flat angles C4'-P-C4' energy: -77.815 flat angles P-C4'-P energy: -49.009 tors. eta vs tors. theta energy: -96.555 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -1426.023679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.023679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.823679 (E_RNA) where: Base-Base interactions energy: -821.950 where: short stacking energy: -346.726 Base-Backbone interact. energy: -0.832 local terms energy: -344.041525 where: bonds (distance) C4'-P energy: -63.703 bonds (distance) P-C4' energy: -59.573 flat angles C4'-P-C4' energy: -72.344 flat angles P-C4'-P energy: -46.356 tors. eta vs tors. theta energy: -102.066 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -1363.529497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.529497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.129497 (E_RNA) where: Base-Base interactions energy: -786.598 where: short stacking energy: -317.156 Base-Backbone interact. energy: -0.968 local terms energy: -318.563002 where: bonds (distance) C4'-P energy: -68.506 bonds (distance) P-C4' energy: -51.909 flat angles C4'-P-C4' energy: -66.798 flat angles P-C4'-P energy: -32.183 tors. eta vs tors. theta energy: -99.168 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -1355.405803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.405803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.205803 (E_RNA) where: Base-Base interactions energy: -777.877 where: short stacking energy: -308.932 Base-Backbone interact. energy: 0.580 local terms energy: -327.909182 where: bonds (distance) C4'-P energy: -59.688 bonds (distance) P-C4' energy: -57.777 flat angles C4'-P-C4' energy: -70.708 flat angles P-C4'-P energy: -46.949 tors. eta vs tors. theta energy: -92.786 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -1321.143140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.143140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.543140 (E_RNA) where: Base-Base interactions energy: -739.183 where: short stacking energy: -300.772 Base-Backbone interact. energy: -0.366 local terms energy: -325.993931 where: bonds (distance) C4'-P energy: -53.555 bonds (distance) P-C4' energy: -67.114 flat angles C4'-P-C4' energy: -65.388 flat angles P-C4'-P energy: -44.967 tors. eta vs tors. theta energy: -94.969 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -1284.987233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.987233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.987233 (E_RNA) where: Base-Base interactions energy: -728.888 where: short stacking energy: -300.797 Base-Backbone interact. energy: 3.257 local terms energy: -307.356507 where: bonds (distance) C4'-P energy: -57.486 bonds (distance) P-C4' energy: -62.586 flat angles C4'-P-C4' energy: -61.715 flat angles P-C4'-P energy: -43.009 tors. eta vs tors. theta energy: -82.560 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -1231.356762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.356762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.156762 (E_RNA) where: Base-Base interactions energy: -697.429 where: short stacking energy: -258.535 Base-Backbone interact. energy: 2.638 local terms energy: -286.365870 where: bonds (distance) C4'-P energy: -57.040 bonds (distance) P-C4' energy: -61.299 flat angles C4'-P-C4' energy: -58.260 flat angles P-C4'-P energy: -29.031 tors. eta vs tors. theta energy: -80.735 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1522.083448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.083448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.683448 (E_RNA) where: Base-Base interactions energy: -887.194 where: short stacking energy: -365.985 Base-Backbone interact. energy: -1.146 local terms energy: -376.343646 where: bonds (distance) C4'-P energy: -67.601 bonds (distance) P-C4' energy: -62.894 flat angles C4'-P-C4' energy: -77.438 flat angles P-C4'-P energy: -56.035 tors. eta vs tors. theta energy: -112.376 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -1500.504118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.504118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.104118 (E_RNA) where: Base-Base interactions energy: -877.752 where: short stacking energy: -357.165 Base-Backbone interact. energy: 1.810 local terms energy: -367.162264 where: bonds (distance) C4'-P energy: -59.636 bonds (distance) P-C4' energy: -65.585 flat angles C4'-P-C4' energy: -84.677 flat angles P-C4'-P energy: -53.981 tors. eta vs tors. theta energy: -103.283 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -1466.969242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.969242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.569242 (E_RNA) where: Base-Base interactions energy: -854.338 where: short stacking energy: -364.149 Base-Backbone interact. energy: -1.502 local terms energy: -353.729611 where: bonds (distance) C4'-P energy: -65.907 bonds (distance) P-C4' energy: -61.899 flat angles C4'-P-C4' energy: -65.315 flat angles P-C4'-P energy: -51.261 tors. eta vs tors. theta energy: -109.347 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -1426.190447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.190447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.790447 (E_RNA) where: Base-Base interactions energy: -832.710 where: short stacking energy: -328.231 Base-Backbone interact. energy: -1.050 local terms energy: -335.030658 where: bonds (distance) C4'-P energy: -51.537 bonds (distance) P-C4' energy: -66.992 flat angles C4'-P-C4' energy: -77.934 flat angles P-C4'-P energy: -41.872 tors. eta vs tors. theta energy: -96.696 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -1428.480513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.480513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.880513 (E_RNA) where: Base-Base interactions energy: -827.829 where: short stacking energy: -353.294 Base-Backbone interact. energy: -1.806 local terms energy: -343.245091 where: bonds (distance) C4'-P energy: -56.253 bonds (distance) P-C4' energy: -55.564 flat angles C4'-P-C4' energy: -74.328 flat angles P-C4'-P energy: -48.148 tors. eta vs tors. theta energy: -108.951 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -1359.516593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.516593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.916593 (E_RNA) where: Base-Base interactions energy: -787.510 where: short stacking energy: -317.114 Base-Backbone interact. energy: -2.255 local terms energy: -323.151386 where: bonds (distance) C4'-P energy: -52.862 bonds (distance) P-C4' energy: -56.746 flat angles C4'-P-C4' energy: -74.134 flat angles P-C4'-P energy: -43.207 tors. eta vs tors. theta energy: -96.202 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -1335.796360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.796360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.196360 (E_RNA) where: Base-Base interactions energy: -772.664 where: short stacking energy: -301.144 Base-Backbone interact. energy: -0.888 local terms energy: -306.644342 where: bonds (distance) C4'-P energy: -51.362 bonds (distance) P-C4' energy: -53.639 flat angles C4'-P-C4' energy: -68.142 flat angles P-C4'-P energy: -46.920 tors. eta vs tors. theta energy: -86.581 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -1327.381383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.381383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.581383 (E_RNA) where: Base-Base interactions energy: -759.688 where: short stacking energy: -313.763 Base-Backbone interact. energy: -1.561 local terms energy: -312.332675 where: bonds (distance) C4'-P energy: -56.407 bonds (distance) P-C4' energy: -51.370 flat angles C4'-P-C4' energy: -68.353 flat angles P-C4'-P energy: -44.418 tors. eta vs tors. theta energy: -91.785 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -1269.911818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.911818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.311818 (E_RNA) where: Base-Base interactions energy: -718.953 where: short stacking energy: -293.765 Base-Backbone interact. energy: -1.250 local terms energy: -294.109674 where: bonds (distance) C4'-P energy: -57.073 bonds (distance) P-C4' energy: -40.458 flat angles C4'-P-C4' energy: -75.263 flat angles P-C4'-P energy: -43.185 tors. eta vs tors. theta energy: -78.131 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -1224.366042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.366042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.766042 (E_RNA) where: Base-Base interactions energy: -695.573 where: short stacking energy: -280.707 Base-Backbone interact. energy: 1.139 local terms energy: -283.332621 where: bonds (distance) C4'-P energy: -58.201 bonds (distance) P-C4' energy: -43.861 flat angles C4'-P-C4' energy: -65.247 flat angles P-C4'-P energy: -42.996 tors. eta vs tors. theta energy: -73.027 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1521.152590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.152590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.752590 (E_RNA) where: Base-Base interactions energy: -900.783 where: short stacking energy: -358.764 Base-Backbone interact. energy: 4.329 local terms energy: -367.298766 where: bonds (distance) C4'-P energy: -64.131 bonds (distance) P-C4' energy: -67.315 flat angles C4'-P-C4' energy: -68.960 flat angles P-C4'-P energy: -60.294 tors. eta vs tors. theta energy: -106.599 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1498.232067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.232067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.032067 (E_RNA) where: Base-Base interactions energy: -866.266 where: short stacking energy: -346.814 Base-Backbone interact. energy: 3.046 local terms energy: -375.811553 where: bonds (distance) C4'-P energy: -64.444 bonds (distance) P-C4' energy: -71.711 flat angles C4'-P-C4' energy: -80.579 flat angles P-C4'-P energy: -54.213 tors. eta vs tors. theta energy: -104.864 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -1464.982548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.982548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.182548 (E_RNA) where: Base-Base interactions energy: -848.880 where: short stacking energy: -365.967 Base-Backbone interact. energy: -1.057 local terms energy: -361.245221 where: bonds (distance) C4'-P energy: -62.499 bonds (distance) P-C4' energy: -65.775 flat angles C4'-P-C4' energy: -74.493 flat angles P-C4'-P energy: -44.668 tors. eta vs tors. theta energy: -113.810 Dist. restrs. and SS energy: -253.800 (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: 10 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -1419.673302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.673302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.673302 (E_RNA) where: Base-Base interactions energy: -803.990 where: short stacking energy: -345.170 Base-Backbone interact. energy: -0.231 local terms energy: -363.452251 where: bonds (distance) C4'-P energy: -67.661 bonds (distance) P-C4' energy: -60.642 flat angles C4'-P-C4' energy: -79.617 flat angles P-C4'-P energy: -54.476 tors. eta vs tors. theta energy: -101.057 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -1418.396081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.396081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.796081 (E_RNA) where: Base-Base interactions energy: -820.890 where: short stacking energy: -346.588 Base-Backbone interact. energy: -0.275 local terms energy: -350.631555 where: bonds (distance) C4'-P energy: -43.963 bonds (distance) P-C4' energy: -66.211 flat angles C4'-P-C4' energy: -77.722 flat angles P-C4'-P energy: -59.438 tors. eta vs tors. theta energy: -103.298 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -1355.228922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.228922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.028922 (E_RNA) where: Base-Base interactions energy: -771.123 where: short stacking energy: -331.301 Base-Backbone interact. energy: -1.354 local terms energy: -323.551994 where: bonds (distance) C4'-P energy: -65.472 bonds (distance) P-C4' energy: -51.489 flat angles C4'-P-C4' energy: -67.532 flat angles P-C4'-P energy: -41.314 tors. eta vs tors. theta energy: -97.745 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -1352.981280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.981280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.581280 (E_RNA) where: Base-Base interactions energy: -790.598 where: short stacking energy: -337.401 Base-Backbone interact. energy: -0.222 local terms energy: -304.761253 where: bonds (distance) C4'-P energy: -41.438 bonds (distance) P-C4' energy: -57.902 flat angles C4'-P-C4' energy: -68.932 flat angles P-C4'-P energy: -36.496 tors. eta vs tors. theta energy: -99.993 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -1318.900490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.900490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.300490 (E_RNA) where: Base-Base interactions energy: -761.326 where: short stacking energy: -308.772 Base-Backbone interact. energy: -1.235 local terms energy: -300.739706 where: bonds (distance) C4'-P energy: -45.064 bonds (distance) P-C4' energy: -49.063 flat angles C4'-P-C4' energy: -67.312 flat angles P-C4'-P energy: -42.018 tors. eta vs tors. theta energy: -97.283 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -1253.823297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.823297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.023297 (E_RNA) where: Base-Base interactions energy: -691.822 where: short stacking energy: -266.453 Base-Backbone interact. energy: -0.316 local terms energy: -307.885376 where: bonds (distance) C4'-P energy: -59.728 bonds (distance) P-C4' energy: -53.452 flat angles C4'-P-C4' energy: -69.854 flat angles P-C4'-P energy: -45.504 tors. eta vs tors. theta energy: -79.347 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -1202.045460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.045460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.845460 (E_RNA) where: Base-Base interactions energy: -656.337 where: short stacking energy: -254.402 Base-Backbone interact. energy: -0.919 local terms energy: -294.589449 where: bonds (distance) C4'-P energy: -57.248 bonds (distance) P-C4' energy: -50.716 flat angles C4'-P-C4' energy: -68.462 flat angles P-C4'-P energy: -44.764 tors. eta vs tors. theta energy: -73.400 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1529.947242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.947242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.547242 (E_RNA) where: Base-Base interactions energy: -901.468 where: short stacking energy: -372.260 Base-Backbone interact. energy: -0.950 local terms energy: -370.129375 where: bonds (distance) C4'-P energy: -70.763 bonds (distance) P-C4' energy: -65.497 flat angles C4'-P-C4' energy: -78.639 flat angles P-C4'-P energy: -52.127 tors. eta vs tors. theta energy: -103.104 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1488.201674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.201674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.401674 (E_RNA) where: Base-Base interactions energy: -864.131 where: short stacking energy: -358.562 Base-Backbone interact. energy: -0.045 local terms energy: -370.226412 where: bonds (distance) C4'-P energy: -60.171 bonds (distance) P-C4' energy: -65.745 flat angles C4'-P-C4' energy: -81.262 flat angles P-C4'-P energy: -49.916 tors. eta vs tors. theta energy: -113.133 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -1453.845812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.845812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.645812 (E_RNA) where: Base-Base interactions energy: -833.475 where: short stacking energy: -341.215 Base-Backbone interact. energy: 0.807 local terms energy: -361.978234 where: bonds (distance) C4'-P energy: -57.294 bonds (distance) P-C4' energy: -72.331 flat angles C4'-P-C4' energy: -74.087 flat angles P-C4'-P energy: -51.137 tors. eta vs tors. theta energy: -107.129 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -1440.213990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.213990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.613990 (E_RNA) where: Base-Base interactions energy: -833.522 where: short stacking energy: -348.638 Base-Backbone interact. energy: -1.965 local terms energy: -349.127214 where: bonds (distance) C4'-P energy: -63.251 bonds (distance) P-C4' energy: -57.540 flat angles C4'-P-C4' energy: -78.199 flat angles P-C4'-P energy: -47.626 tors. eta vs tors. theta energy: -102.511 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -1409.773183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.773183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.773183 (E_RNA) where: Base-Base interactions energy: -838.079 where: short stacking energy: -348.108 Base-Backbone interact. energy: -0.297 local terms energy: -319.397705 where: bonds (distance) C4'-P energy: -50.258 bonds (distance) P-C4' energy: -55.168 flat angles C4'-P-C4' energy: -70.268 flat angles P-C4'-P energy: -46.578 tors. eta vs tors. theta energy: -97.126 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -1387.070000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.070000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.070000 (E_RNA) where: Base-Base interactions energy: -799.182 where: short stacking energy: -331.088 Base-Backbone interact. energy: -1.607 local terms energy: -334.281054 where: bonds (distance) C4'-P energy: -60.279 bonds (distance) P-C4' energy: -57.426 flat angles C4'-P-C4' energy: -71.816 flat angles P-C4'-P energy: -50.745 tors. eta vs tors. theta energy: -94.015 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -1347.066582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.066582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.866582 (E_RNA) where: Base-Base interactions energy: -780.683 where: short stacking energy: -307.235 Base-Backbone interact. energy: -1.434 local terms energy: -314.749992 where: bonds (distance) C4'-P energy: -55.751 bonds (distance) P-C4' energy: -47.284 flat angles C4'-P-C4' energy: -68.255 flat angles P-C4'-P energy: -55.806 tors. eta vs tors. theta energy: -87.654 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -1289.065054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.065054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.065054 (E_RNA) where: Base-Base interactions energy: -724.780 where: short stacking energy: -283.125 Base-Backbone interact. energy: -0.523 local terms energy: -311.761881 where: bonds (distance) C4'-P energy: -54.693 bonds (distance) P-C4' energy: -60.551 flat angles C4'-P-C4' energy: -63.653 flat angles P-C4'-P energy: -48.694 tors. eta vs tors. theta energy: -84.170 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -1299.260676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.260676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.060676 (E_RNA) where: Base-Base interactions energy: -743.524 where: short stacking energy: -287.809 Base-Backbone interact. energy: 1.618 local terms energy: -307.154598 where: bonds (distance) C4'-P energy: -61.372 bonds (distance) P-C4' energy: -53.722 flat angles C4'-P-C4' energy: -62.702 flat angles P-C4'-P energy: -47.240 tors. eta vs tors. theta energy: -82.119 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -1261.804443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.804443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.804443 (E_RNA) where: Base-Base interactions energy: -721.735 where: short stacking energy: -282.438 Base-Backbone interact. energy: -1.232 local terms energy: -286.837883 where: bonds (distance) C4'-P energy: -56.764 bonds (distance) P-C4' energy: -58.821 flat angles C4'-P-C4' energy: -64.758 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -79.557 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1530.067825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.067825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.467825 (E_RNA) where: Base-Base interactions energy: -890.300 where: short stacking energy: -366.658 Base-Backbone interact. energy: -1.229 local terms energy: -382.939299 where: bonds (distance) C4'-P energy: -63.794 bonds (distance) P-C4' energy: -74.962 flat angles C4'-P-C4' energy: -77.350 flat angles P-C4'-P energy: -51.180 tors. eta vs tors. theta energy: -115.654 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1506.564481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.564481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.364481 (E_RNA) where: Base-Base interactions energy: -902.022 where: short stacking energy: -354.433 Base-Backbone interact. energy: 1.059 local terms energy: -346.402024 where: bonds (distance) C4'-P energy: -56.466 bonds (distance) P-C4' energy: -60.107 flat angles C4'-P-C4' energy: -80.137 flat angles P-C4'-P energy: -45.962 tors. eta vs tors. theta energy: -103.730 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -1454.619282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.619282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.219282 (E_RNA) where: Base-Base interactions energy: -818.030 where: short stacking energy: -334.637 Base-Backbone interact. energy: -1.174 local terms energy: -378.015415 where: bonds (distance) C4'-P energy: -62.856 bonds (distance) P-C4' energy: -71.828 flat angles C4'-P-C4' energy: -84.052 flat angles P-C4'-P energy: -53.991 tors. eta vs tors. theta energy: -105.288 Dist. restrs. and SS energy: -257.400 (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: 5 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -1424.323985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.323985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.523985 (E_RNA) where: Base-Base interactions energy: -834.021 where: short stacking energy: -338.902 Base-Backbone interact. energy: -1.614 local terms energy: -343.888972 where: bonds (distance) C4'-P energy: -64.092 bonds (distance) P-C4' energy: -61.308 flat angles C4'-P-C4' energy: -75.268 flat angles P-C4'-P energy: -45.447 tors. eta vs tors. theta energy: -97.773 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -1390.485964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.485964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.285964 (E_RNA) where: Base-Base interactions energy: -794.595 where: short stacking energy: -339.971 Base-Backbone interact. energy: -1.080 local terms energy: -344.611725 where: bonds (distance) C4'-P energy: -63.912 bonds (distance) P-C4' energy: -60.220 flat angles C4'-P-C4' energy: -71.928 flat angles P-C4'-P energy: -44.201 tors. eta vs tors. theta energy: -104.352 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -1396.784574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.784574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.184574 (E_RNA) where: Base-Base interactions energy: -793.572 where: short stacking energy: -318.013 Base-Backbone interact. energy: 0.742 local terms energy: -348.355017 where: bonds (distance) C4'-P energy: -58.324 bonds (distance) P-C4' energy: -55.511 flat angles C4'-P-C4' energy: -74.379 flat angles P-C4'-P energy: -54.572 tors. eta vs tors. theta energy: -105.569 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -1367.659424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.659424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.459424 (E_RNA) where: Base-Base interactions energy: -776.503 where: short stacking energy: -312.861 Base-Backbone interact. energy: -0.370 local terms energy: -340.586500 where: bonds (distance) C4'-P energy: -64.660 bonds (distance) P-C4' energy: -47.278 flat angles C4'-P-C4' energy: -83.184 flat angles P-C4'-P energy: -47.844 tors. eta vs tors. theta energy: -97.621 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -1249.864029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.864029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.864029 (E_RNA) where: Base-Base interactions energy: -717.506 where: short stacking energy: -284.316 Base-Backbone interact. energy: 0.572 local terms energy: -289.930331 where: bonds (distance) C4'-P energy: -64.609 bonds (distance) P-C4' energy: -54.426 flat angles C4'-P-C4' energy: -57.029 flat angles P-C4'-P energy: -47.262 tors. eta vs tors. theta energy: -66.605 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -1297.848860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.848860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.448860 (E_RNA) where: Base-Base interactions energy: -766.462 where: short stacking energy: -315.117 Base-Backbone interact. energy: 0.576 local terms energy: -274.563281 where: bonds (distance) C4'-P energy: -42.811 bonds (distance) P-C4' energy: -44.377 flat angles C4'-P-C4' energy: -56.848 flat angles P-C4'-P energy: -38.877 tors. eta vs tors. theta energy: -91.650 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -1238.726570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.726570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.526570 (E_RNA) where: Base-Base interactions energy: -689.533 where: short stacking energy: -277.859 Base-Backbone interact. energy: -1.393 local terms energy: -297.601340 where: bonds (distance) C4'-P energy: -61.047 bonds (distance) P-C4' energy: -52.077 flat angles C4'-P-C4' energy: -59.163 flat angles P-C4'-P energy: -43.511 tors. eta vs tors. theta energy: -81.803 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1532.574316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.574316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.974316 (E_RNA) where: Base-Base interactions energy: -895.005 where: short stacking energy: -362.739 Base-Backbone interact. energy: -1.495 local terms energy: -380.474222 where: bonds (distance) C4'-P energy: -76.532 bonds (distance) P-C4' energy: -61.993 flat angles C4'-P-C4' energy: -78.645 flat angles P-C4'-P energy: -54.653 tors. eta vs tors. theta energy: -108.651 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -1488.556622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.556622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.956622 (E_RNA) where: Base-Base interactions energy: -867.855 where: short stacking energy: -362.872 Base-Backbone interact. energy: -0.229 local terms energy: -364.872645 where: bonds (distance) C4'-P energy: -65.120 bonds (distance) P-C4' energy: -59.087 flat angles C4'-P-C4' energy: -76.370 flat angles P-C4'-P energy: -50.884 tors. eta vs tors. theta energy: -113.412 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -1472.638904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.638904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.238904 (E_RNA) where: Base-Base interactions energy: -860.136 where: short stacking energy: -344.343 Base-Backbone interact. energy: -1.013 local terms energy: -363.090553 where: bonds (distance) C4'-P energy: -58.855 bonds (distance) P-C4' energy: -68.151 flat angles C4'-P-C4' energy: -81.763 flat angles P-C4'-P energy: -56.848 tors. eta vs tors. theta energy: -97.474 Dist. restrs. and SS energy: -248.400 (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: 5 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -1428.387726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.387726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.387726 (E_RNA) where: Base-Base interactions energy: -819.027 where: short stacking energy: -335.353 Base-Backbone interact. energy: -1.508 local terms energy: -355.852985 where: bonds (distance) C4'-P energy: -60.125 bonds (distance) P-C4' energy: -68.620 flat angles C4'-P-C4' energy: -70.903 flat angles P-C4'-P energy: -45.952 tors. eta vs tors. theta energy: -110.253 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -1405.887509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.887509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.487509 (E_RNA) where: Base-Base interactions energy: -808.654 where: short stacking energy: -329.547 Base-Backbone interact. energy: -0.782 local terms energy: -348.051604 where: bonds (distance) C4'-P energy: -64.523 bonds (distance) P-C4' energy: -62.067 flat angles C4'-P-C4' energy: -80.362 flat angles P-C4'-P energy: -44.244 tors. eta vs tors. theta energy: -96.856 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -1375.616190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.616190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.416190 (E_RNA) where: Base-Base interactions energy: -803.776 where: short stacking energy: -327.703 Base-Backbone interact. energy: -0.371 local terms energy: -330.269231 where: bonds (distance) C4'-P energy: -57.717 bonds (distance) P-C4' energy: -57.284 flat angles C4'-P-C4' energy: -72.772 flat angles P-C4'-P energy: -38.397 tors. eta vs tors. theta energy: -104.099 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -1311.303872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.303872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.703872 (E_RNA) where: Base-Base interactions energy: -740.103 where: short stacking energy: -303.878 Base-Backbone interact. energy: -0.219 local terms energy: -315.382341 where: bonds (distance) C4'-P energy: -54.171 bonds (distance) P-C4' energy: -66.521 flat angles C4'-P-C4' energy: -76.241 flat angles P-C4'-P energy: -39.010 tors. eta vs tors. theta energy: -79.439 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -1290.991667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.991667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.191667 (E_RNA) where: Base-Base interactions energy: -748.280 where: short stacking energy: -292.692 Base-Backbone interact. energy: -1.077 local terms energy: -287.834834 where: bonds (distance) C4'-P energy: -40.810 bonds (distance) P-C4' energy: -65.843 flat angles C4'-P-C4' energy: -58.623 flat angles P-C4'-P energy: -32.414 tors. eta vs tors. theta energy: -90.146 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -1275.593965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.593965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.593965 (E_RNA) where: Base-Base interactions energy: -746.209 where: short stacking energy: -293.422 Base-Backbone interact. energy: -2.211 local terms energy: -275.174203 where: bonds (distance) C4'-P energy: -42.461 bonds (distance) P-C4' energy: -44.775 flat angles C4'-P-C4' energy: -65.610 flat angles P-C4'-P energy: -39.595 tors. eta vs tors. theta energy: -82.734 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -1212.926603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.926603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.526603 (E_RNA) where: Base-Base interactions energy: -705.804 where: short stacking energy: -266.692 Base-Backbone interact. energy: -1.576 local terms energy: -257.145958 where: bonds (distance) C4'-P energy: -48.656 bonds (distance) P-C4' energy: -42.310 flat angles C4'-P-C4' energy: -59.081 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -80.751 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1516.962785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.962785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.362785 (E_RNA) where: Base-Base interactions energy: -879.166 where: short stacking energy: -370.936 Base-Backbone interact. energy: -0.659 local terms energy: -381.538458 where: bonds (distance) C4'-P energy: -72.151 bonds (distance) P-C4' energy: -74.680 flat angles C4'-P-C4' energy: -70.682 flat angles P-C4'-P energy: -44.662 tors. eta vs tors. theta energy: -119.364 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1500.450710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.450710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.250710 (E_RNA) where: Base-Base interactions energy: -878.211 where: short stacking energy: -355.333 Base-Backbone interact. energy: -0.481 local terms energy: -371.559058 where: bonds (distance) C4'-P energy: -69.219 bonds (distance) P-C4' energy: -64.910 flat angles C4'-P-C4' energy: -75.788 flat angles P-C4'-P energy: -53.111 tors. eta vs tors. theta energy: -108.531 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -1471.977416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.977416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.577416 (E_RNA) where: Base-Base interactions energy: -851.006 where: short stacking energy: -354.037 Base-Backbone interact. energy: -1.491 local terms energy: -371.080904 where: bonds (distance) C4'-P energy: -68.963 bonds (distance) P-C4' energy: -58.958 flat angles C4'-P-C4' energy: -81.560 flat angles P-C4'-P energy: -52.458 tors. eta vs tors. theta energy: -109.141 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -1442.115832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.115832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.315832 (E_RNA) where: Base-Base interactions energy: -843.394 where: short stacking energy: -344.278 Base-Backbone interact. energy: -1.845 local terms energy: -343.075918 where: bonds (distance) C4'-P energy: -74.592 bonds (distance) P-C4' energy: -64.988 flat angles C4'-P-C4' energy: -71.346 flat angles P-C4'-P energy: -35.784 tors. eta vs tors. theta energy: -96.366 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -1407.529064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.529064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.529064 (E_RNA) where: Base-Base interactions energy: -812.927 where: short stacking energy: -332.480 Base-Backbone interact. energy: -0.541 local terms energy: -342.061133 where: bonds (distance) C4'-P energy: -58.995 bonds (distance) P-C4' energy: -57.583 flat angles C4'-P-C4' energy: -71.119 flat angles P-C4'-P energy: -43.710 tors. eta vs tors. theta energy: -110.654 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -1387.410308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.410308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.210308 (E_RNA) where: Base-Base interactions energy: -797.777 where: short stacking energy: -333.082 Base-Backbone interact. energy: 0.492 local terms energy: -339.925232 where: bonds (distance) C4'-P energy: -61.497 bonds (distance) P-C4' energy: -61.478 flat angles C4'-P-C4' energy: -74.398 flat angles P-C4'-P energy: -42.214 tors. eta vs tors. theta energy: -100.339 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -1289.649362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.649362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.849362 (E_RNA) where: Base-Base interactions energy: -752.469 where: short stacking energy: -287.289 Base-Backbone interact. energy: -0.896 local terms energy: -282.484753 where: bonds (distance) C4'-P energy: -39.979 bonds (distance) P-C4' energy: -57.269 flat angles C4'-P-C4' energy: -59.481 flat angles P-C4'-P energy: -44.133 tors. eta vs tors. theta energy: -81.623 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -1322.868831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.868831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.268831 (E_RNA) where: Base-Base interactions energy: -762.679 where: short stacking energy: -310.791 Base-Backbone interact. energy: -0.419 local terms energy: -304.171003 where: bonds (distance) C4'-P energy: -55.271 bonds (distance) P-C4' energy: -59.813 flat angles C4'-P-C4' energy: -59.361 flat angles P-C4'-P energy: -42.199 tors. eta vs tors. theta energy: -87.526 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -1263.398524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.398524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.998524 (E_RNA) where: Base-Base interactions energy: -697.945 where: short stacking energy: -284.421 Base-Backbone interact. energy: -0.391 local terms energy: -307.662465 where: bonds (distance) C4'-P energy: -57.937 bonds (distance) P-C4' energy: -55.986 flat angles C4'-P-C4' energy: -68.334 flat angles P-C4'-P energy: -38.817 tors. eta vs tors. theta energy: -86.588 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -1260.694274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.694274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.094274 (E_RNA) where: Base-Base interactions energy: -718.963 where: short stacking energy: -283.152 Base-Backbone interact. energy: -1.678 local terms energy: -293.453658 where: bonds (distance) C4'-P energy: -53.876 bonds (distance) P-C4' energy: -46.543 flat angles C4'-P-C4' energy: -70.147 flat angles P-C4'-P energy: -43.034 tors. eta vs tors. theta energy: -79.855 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1497.759751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.759751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.559751 (E_RNA) where: Base-Base interactions energy: -857.830 where: short stacking energy: -364.206 Base-Backbone interact. energy: -1.030 local terms energy: -379.699306 where: bonds (distance) C4'-P energy: -71.455 bonds (distance) P-C4' energy: -68.336 flat angles C4'-P-C4' energy: -66.169 flat angles P-C4'-P energy: -62.017 tors. eta vs tors. theta energy: -111.721 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1513.683906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.683906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.883906 (E_RNA) where: Base-Base interactions energy: -887.200 where: short stacking energy: -353.487 Base-Backbone interact. energy: -0.417 local terms energy: -372.267310 where: bonds (distance) C4'-P energy: -62.616 bonds (distance) P-C4' energy: -64.792 flat angles C4'-P-C4' energy: -81.143 flat angles P-C4'-P energy: -53.128 tors. eta vs tors. theta energy: -110.589 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -1450.703891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.703891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.103891 (E_RNA) where: Base-Base interactions energy: -835.729 where: short stacking energy: -347.481 Base-Backbone interact. energy: -0.681 local terms energy: -358.693390 where: bonds (distance) C4'-P energy: -58.674 bonds (distance) P-C4' energy: -69.367 flat angles C4'-P-C4' energy: -75.888 flat angles P-C4'-P energy: -49.698 tors. eta vs tors. theta energy: -105.066 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -1431.378573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.378573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.578573 (E_RNA) where: Base-Base interactions energy: -846.741 where: short stacking energy: -331.423 Base-Backbone interact. energy: -0.775 local terms energy: -330.062250 where: bonds (distance) C4'-P energy: -49.205 bonds (distance) P-C4' energy: -53.248 flat angles C4'-P-C4' energy: -77.657 flat angles P-C4'-P energy: -48.240 tors. eta vs tors. theta energy: -101.712 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -1390.019310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.019310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.019310 (E_RNA) where: Base-Base interactions energy: -799.609 where: short stacking energy: -327.906 Base-Backbone interact. energy: 0.094 local terms energy: -338.504051 where: bonds (distance) C4'-P energy: -56.582 bonds (distance) P-C4' energy: -62.431 flat angles C4'-P-C4' energy: -69.734 flat angles P-C4'-P energy: -55.345 tors. eta vs tors. theta energy: -94.412 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -1381.820592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.820592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.020592 (E_RNA) where: Base-Base interactions energy: -801.927 where: short stacking energy: -340.336 Base-Backbone interact. energy: 0.244 local terms energy: -326.337247 where: bonds (distance) C4'-P energy: -66.181 bonds (distance) P-C4' energy: -51.574 flat angles C4'-P-C4' energy: -67.799 flat angles P-C4'-P energy: -45.294 tors. eta vs tors. theta energy: -95.490 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -1329.547036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.547036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.747036 (E_RNA) where: Base-Base interactions energy: -757.165 where: short stacking energy: -313.837 Base-Backbone interact. energy: 4.128 local terms energy: -322.709119 where: bonds (distance) C4'-P energy: -54.974 bonds (distance) P-C4' energy: -53.590 flat angles C4'-P-C4' energy: -71.502 flat angles P-C4'-P energy: -50.885 tors. eta vs tors. theta energy: -91.758 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -1305.302399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.302399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.302399 (E_RNA) where: Base-Base interactions energy: -746.632 where: short stacking energy: -308.180 Base-Backbone interact. energy: -1.742 local terms energy: -304.928927 where: bonds (distance) C4'-P energy: -46.161 bonds (distance) P-C4' energy: -69.367 flat angles C4'-P-C4' energy: -59.114 flat angles P-C4'-P energy: -38.957 tors. eta vs tors. theta energy: -91.330 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -1255.495558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.495558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.295558 (E_RNA) where: Base-Base interactions energy: -690.178 where: short stacking energy: -279.034 Base-Backbone interact. energy: -1.468 local terms energy: -313.649131 where: bonds (distance) C4'-P energy: -55.560 bonds (distance) P-C4' energy: -66.494 flat angles C4'-P-C4' energy: -65.223 flat angles P-C4'-P energy: -56.892 tors. eta vs tors. theta energy: -69.480 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -1279.634591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.634591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.434591 (E_RNA) where: Base-Base interactions energy: -721.674 where: short stacking energy: -293.627 Base-Backbone interact. energy: -1.282 local terms energy: -306.478877 where: bonds (distance) C4'-P energy: -59.882 bonds (distance) P-C4' energy: -56.461 flat angles C4'-P-C4' energy: -60.571 flat angles P-C4'-P energy: -43.423 tors. eta vs tors. theta energy: -86.142 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1528.621754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.621754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.221754 (E_RNA) where: Base-Base interactions energy: -907.828 where: short stacking energy: -355.389 Base-Backbone interact. energy: 0.530 local terms energy: -363.924061 where: bonds (distance) C4'-P energy: -69.206 bonds (distance) P-C4' energy: -60.778 flat angles C4'-P-C4' energy: -74.826 flat angles P-C4'-P energy: -53.771 tors. eta vs tors. theta energy: -105.343 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1481.079622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.079622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.879622 (E_RNA) where: Base-Base interactions energy: -853.351 where: short stacking energy: -357.561 Base-Backbone interact. energy: -1.294 local terms energy: -376.235212 where: bonds (distance) C4'-P energy: -72.525 bonds (distance) P-C4' energy: -61.453 flat angles C4'-P-C4' energy: -82.933 flat angles P-C4'-P energy: -51.194 tors. eta vs tors. theta energy: -108.130 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -1441.410090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.410090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.010090 (E_RNA) where: Base-Base interactions energy: -831.852 where: short stacking energy: -326.446 Base-Backbone interact. energy: -2.003 local terms energy: -350.154649 where: bonds (distance) C4'-P energy: -57.638 bonds (distance) P-C4' energy: -61.413 flat angles C4'-P-C4' energy: -72.740 flat angles P-C4'-P energy: -57.264 tors. eta vs tors. theta energy: -101.099 Dist. restrs. and SS energy: -257.400 (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: 5 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -1427.318884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.318884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.918884 (E_RNA) where: Base-Base interactions energy: -823.043 where: short stacking energy: -332.827 Base-Backbone interact. energy: -0.675 local terms energy: -346.200946 where: bonds (distance) C4'-P energy: -58.397 bonds (distance) P-C4' energy: -69.491 flat angles C4'-P-C4' energy: -76.230 flat angles P-C4'-P energy: -42.035 tors. eta vs tors. theta energy: -100.047 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -1415.318685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.318685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.318685 (E_RNA) where: Base-Base interactions energy: -818.863 where: short stacking energy: -330.497 Base-Backbone interact. energy: -0.950 local terms energy: -343.505104 where: bonds (distance) C4'-P energy: -65.229 bonds (distance) P-C4' energy: -57.734 flat angles C4'-P-C4' energy: -68.547 flat angles P-C4'-P energy: -51.480 tors. eta vs tors. theta energy: -100.515 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -1362.652463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.652463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.452463 (E_RNA) where: Base-Base interactions energy: -794.396 where: short stacking energy: -339.148 Base-Backbone interact. energy: 0.770 local terms energy: -318.826887 where: bonds (distance) C4'-P energy: -58.175 bonds (distance) P-C4' energy: -64.979 flat angles C4'-P-C4' energy: -67.381 flat angles P-C4'-P energy: -37.762 tors. eta vs tors. theta energy: -90.530 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -1328.035246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.035246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.035246 (E_RNA) where: Base-Base interactions energy: -759.118 where: short stacking energy: -308.208 Base-Backbone interact. energy: -0.926 local terms energy: -315.990922 where: bonds (distance) C4'-P energy: -50.404 bonds (distance) P-C4' energy: -57.293 flat angles C4'-P-C4' energy: -65.245 flat angles P-C4'-P energy: -52.132 tors. eta vs tors. theta energy: -90.917 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -1319.742760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.742760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.142760 (E_RNA) where: Base-Base interactions energy: -736.479 where: short stacking energy: -298.403 Base-Backbone interact. energy: -0.262 local terms energy: -327.401870 where: bonds (distance) C4'-P energy: -60.877 bonds (distance) P-C4' energy: -69.592 flat angles C4'-P-C4' energy: -59.658 flat angles P-C4'-P energy: -46.862 tors. eta vs tors. theta energy: -90.412 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -1248.378038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.378038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.378038 (E_RNA) where: Base-Base interactions energy: -711.125 where: short stacking energy: -281.689 Base-Backbone interact. energy: 0.365 local terms energy: -294.617288 where: bonds (distance) C4'-P energy: -53.002 bonds (distance) P-C4' energy: -44.787 flat angles C4'-P-C4' energy: -63.693 flat angles P-C4'-P energy: -42.998 tors. eta vs tors. theta energy: -90.138 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -1249.821617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.821617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.821617 (E_RNA) where: Base-Base interactions energy: -713.038 where: short stacking energy: -280.441 Base-Backbone interact. energy: -0.718 local terms energy: -284.066090 where: bonds (distance) C4'-P energy: -41.457 bonds (distance) P-C4' energy: -57.445 flat angles C4'-P-C4' energy: -65.218 flat angles P-C4'-P energy: -37.468 tors. eta vs tors. theta energy: -82.479 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1520.380855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.380855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.980855 (E_RNA) where: Base-Base interactions energy: -891.112 where: short stacking energy: -363.822 Base-Backbone interact. energy: 0.021 local terms energy: -371.889048 where: bonds (distance) C4'-P energy: -74.685 bonds (distance) P-C4' energy: -69.993 flat angles C4'-P-C4' energy: -78.390 flat angles P-C4'-P energy: -48.972 tors. eta vs tors. theta energy: -99.849 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1496.582152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.582152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.982152 (E_RNA) where: Base-Base interactions energy: -856.606 where: short stacking energy: -360.204 Base-Backbone interact. energy: -0.931 local terms energy: -383.445006 where: bonds (distance) C4'-P energy: -66.768 bonds (distance) P-C4' energy: -64.785 flat angles C4'-P-C4' energy: -81.830 flat angles P-C4'-P energy: -62.117 tors. eta vs tors. theta energy: -107.945 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -1446.300343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.300343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.900343 (E_RNA) where: Base-Base interactions energy: -837.881 where: short stacking energy: -345.261 Base-Backbone interact. energy: -0.241 local terms energy: -350.778962 where: bonds (distance) C4'-P energy: -51.185 bonds (distance) P-C4' energy: -64.156 flat angles C4'-P-C4' energy: -79.882 flat angles P-C4'-P energy: -51.846 tors. eta vs tors. theta energy: -103.710 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -1404.965162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.965162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.165162 (E_RNA) where: Base-Base interactions energy: -807.191 where: short stacking energy: -320.766 Base-Backbone interact. energy: 0.938 local terms energy: -344.912048 where: bonds (distance) C4'-P energy: -58.114 bonds (distance) P-C4' energy: -62.398 flat angles C4'-P-C4' energy: -72.557 flat angles P-C4'-P energy: -51.321 tors. eta vs tors. theta energy: -100.521 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -1427.228231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.228231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.628231 (E_RNA) where: Base-Base interactions energy: -829.470 where: short stacking energy: -340.143 Base-Backbone interact. energy: -0.667 local terms energy: -341.490852 where: bonds (distance) C4'-P energy: -62.239 bonds (distance) P-C4' energy: -58.641 flat angles C4'-P-C4' energy: -70.303 flat angles P-C4'-P energy: -45.237 tors. eta vs tors. theta energy: -105.071 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -1386.606631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.606631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.606631 (E_RNA) where: Base-Base interactions energy: -809.567 where: short stacking energy: -344.663 Base-Backbone interact. energy: -0.690 local terms energy: -324.349849 where: bonds (distance) C4'-P energy: -40.620 bonds (distance) P-C4' energy: -60.598 flat angles C4'-P-C4' energy: -66.293 flat angles P-C4'-P energy: -51.365 tors. eta vs tors. theta energy: -105.473 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -1322.913624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.913624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.913624 (E_RNA) where: Base-Base interactions energy: -776.922 where: short stacking energy: -314.710 Base-Backbone interact. energy: -1.675 local terms energy: -292.316178 where: bonds (distance) C4'-P energy: -54.683 bonds (distance) P-C4' energy: -49.208 flat angles C4'-P-C4' energy: -59.640 flat angles P-C4'-P energy: -41.442 tors. eta vs tors. theta energy: -87.343 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -1291.398615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.398615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.598615 (E_RNA) where: Base-Base interactions energy: -725.920 where: short stacking energy: -289.880 Base-Backbone interact. energy: -0.620 local terms energy: -311.058574 where: bonds (distance) C4'-P energy: -66.986 bonds (distance) P-C4' energy: -54.672 flat angles C4'-P-C4' energy: -69.011 flat angles P-C4'-P energy: -42.270 tors. eta vs tors. theta energy: -78.119 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -1280.822328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.822328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.022328 (E_RNA) where: Base-Base interactions energy: -736.894 where: short stacking energy: -291.553 Base-Backbone interact. energy: -0.514 local terms energy: -289.614066 where: bonds (distance) C4'-P energy: -61.116 bonds (distance) P-C4' energy: -43.553 flat angles C4'-P-C4' energy: -63.837 flat angles P-C4'-P energy: -43.500 tors. eta vs tors. theta energy: -77.608 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -1225.030698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.030698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.830698 (E_RNA) where: Base-Base interactions energy: -698.162 where: short stacking energy: -293.510 Base-Backbone interact. energy: 1.133 local terms energy: -277.801790 where: bonds (distance) C4'-P energy: -61.722 bonds (distance) P-C4' energy: -51.709 flat angles C4'-P-C4' energy: -60.045 flat angles P-C4'-P energy: -33.146 tors. eta vs tors. theta energy: -71.180 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1518.994064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.994064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.794064 (E_RNA) where: Base-Base interactions energy: -888.462 where: short stacking energy: -346.561 Base-Backbone interact. energy: 0.218 local terms energy: -371.549558 where: bonds (distance) C4'-P energy: -68.309 bonds (distance) P-C4' energy: -68.370 flat angles C4'-P-C4' energy: -78.943 flat angles P-C4'-P energy: -48.051 tors. eta vs tors. theta energy: -107.876 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -1506.821415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.821415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.221415 (E_RNA) where: Base-Base interactions energy: -880.705 where: short stacking energy: -362.188 Base-Backbone interact. energy: -0.957 local terms energy: -369.559494 where: bonds (distance) C4'-P energy: -64.467 bonds (distance) P-C4' energy: -49.807 flat angles C4'-P-C4' energy: -81.726 flat angles P-C4'-P energy: -55.320 tors. eta vs tors. theta energy: -118.239 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -1445.013610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.013610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.413610 (E_RNA) where: Base-Base interactions energy: -854.055 where: short stacking energy: -342.183 Base-Backbone interact. energy: 2.016 local terms energy: -337.374304 where: bonds (distance) C4'-P energy: -60.877 bonds (distance) P-C4' energy: -51.898 flat angles C4'-P-C4' energy: -78.854 flat angles P-C4'-P energy: -44.376 tors. eta vs tors. theta energy: -101.369 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -1428.696184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.696184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.496184 (E_RNA) where: Base-Base interactions energy: -818.987 where: short stacking energy: -334.830 Base-Backbone interact. energy: -1.105 local terms energy: -358.403545 where: bonds (distance) C4'-P energy: -63.947 bonds (distance) P-C4' energy: -74.415 flat angles C4'-P-C4' energy: -69.819 flat angles P-C4'-P energy: -51.003 tors. eta vs tors. theta energy: -99.220 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -1388.924615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.924615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.724615 (E_RNA) where: Base-Base interactions energy: -797.147 where: short stacking energy: -338.506 Base-Backbone interact. energy: -1.462 local terms energy: -340.115527 where: bonds (distance) C4'-P energy: -57.918 bonds (distance) P-C4' energy: -68.499 flat angles C4'-P-C4' energy: -73.117 flat angles P-C4'-P energy: -35.019 tors. eta vs tors. theta energy: -105.562 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -1402.353433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.353433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.753433 (E_RNA) where: Base-Base interactions energy: -811.883 where: short stacking energy: -337.511 Base-Backbone interact. energy: -0.704 local terms energy: -334.166571 where: bonds (distance) C4'-P energy: -62.867 bonds (distance) P-C4' energy: -56.026 flat angles C4'-P-C4' energy: -71.728 flat angles P-C4'-P energy: -40.449 tors. eta vs tors. theta energy: -103.096 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -1364.962887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.962887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.162887 (E_RNA) where: Base-Base interactions energy: -782.744 where: short stacking energy: -322.290 Base-Backbone interact. energy: -0.304 local terms energy: -328.115254 where: bonds (distance) C4'-P energy: -50.556 bonds (distance) P-C4' energy: -50.797 flat angles C4'-P-C4' energy: -77.632 flat angles P-C4'-P energy: -37.926 tors. eta vs tors. theta energy: -111.204 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -1311.098836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.098836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.098836 (E_RNA) where: Base-Base interactions energy: -758.103 where: short stacking energy: -300.611 Base-Backbone interact. energy: -0.508 local terms energy: -300.488277 where: bonds (distance) C4'-P energy: -56.981 bonds (distance) P-C4' energy: -44.636 flat angles C4'-P-C4' energy: -73.205 flat angles P-C4'-P energy: -40.811 tors. eta vs tors. theta energy: -84.855 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -1271.645615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.645615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.445615 (E_RNA) where: Base-Base interactions energy: -720.518 where: short stacking energy: -299.466 Base-Backbone interact. energy: -0.170 local terms energy: -300.758529 where: bonds (distance) C4'-P energy: -62.301 bonds (distance) P-C4' energy: -49.407 flat angles C4'-P-C4' energy: -60.553 flat angles P-C4'-P energy: -38.064 tors. eta vs tors. theta energy: -90.435 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -1198.671061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.671061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.871061 (E_RNA) where: Base-Base interactions energy: -659.810 where: short stacking energy: -281.310 Base-Backbone interact. energy: -0.384 local terms energy: -293.677093 where: bonds (distance) C4'-P energy: -57.529 bonds (distance) P-C4' energy: -57.832 flat angles C4'-P-C4' energy: -60.197 flat angles P-C4'-P energy: -40.313 tors. eta vs tors. theta energy: -77.806 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1511.926997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.926997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.126997 (E_RNA) where: Base-Base interactions energy: -880.239 where: short stacking energy: -358.950 Base-Backbone interact. energy: -1.052 local terms energy: -376.836085 where: bonds (distance) C4'-P energy: -68.882 bonds (distance) P-C4' energy: -67.761 flat angles C4'-P-C4' energy: -78.638 flat angles P-C4'-P energy: -58.115 tors. eta vs tors. theta energy: -103.440 Dist. restrs. and SS energy: -253.800 (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: 319 Temperature: 0.950000 Total energy: -1473.769701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.769701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.369701 (E_RNA) where: Base-Base interactions energy: -847.478 where: short stacking energy: -346.045 Base-Backbone interact. energy: -0.558 local terms energy: -368.334328 where: bonds (distance) C4'-P energy: -62.579 bonds (distance) P-C4' energy: -62.913 flat angles C4'-P-C4' energy: -78.167 flat angles P-C4'-P energy: -57.689 tors. eta vs tors. theta energy: -106.986 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -1444.611060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.611060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.611060 (E_RNA) where: Base-Base interactions energy: -836.230 where: short stacking energy: -352.347 Base-Backbone interact. energy: -2.749 local terms energy: -353.631780 where: bonds (distance) C4'-P energy: -57.822 bonds (distance) P-C4' energy: -68.504 flat angles C4'-P-C4' energy: -67.026 flat angles P-C4'-P energy: -49.381 tors. eta vs tors. theta energy: -110.899 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -1419.437055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.437055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.037055 (E_RNA) where: Base-Base interactions energy: -793.935 where: short stacking energy: -338.135 Base-Backbone interact. energy: -1.527 local terms energy: -366.575713 where: bonds (distance) C4'-P energy: -61.636 bonds (distance) P-C4' energy: -67.840 flat angles C4'-P-C4' energy: -75.662 flat angles P-C4'-P energy: -51.068 tors. eta vs tors. theta energy: -110.370 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -1412.102184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.102184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.102184 (E_RNA) where: Base-Base interactions energy: -823.867 where: short stacking energy: -322.549 Base-Backbone interact. energy: -1.036 local terms energy: -335.199642 where: bonds (distance) C4'-P energy: -55.576 bonds (distance) P-C4' energy: -70.926 flat angles C4'-P-C4' energy: -58.272 flat angles P-C4'-P energy: -53.511 tors. eta vs tors. theta energy: -96.915 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -1385.169873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.169873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.569873 (E_RNA) where: Base-Base interactions energy: -806.192 where: short stacking energy: -319.782 Base-Backbone interact. energy: -0.866 local terms energy: -322.512031 where: bonds (distance) C4'-P energy: -48.777 bonds (distance) P-C4' energy: -57.933 flat angles C4'-P-C4' energy: -70.467 flat angles P-C4'-P energy: -46.634 tors. eta vs tors. theta energy: -98.702 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -1356.285803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.285803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.085803 (E_RNA) where: Base-Base interactions energy: -773.014 where: short stacking energy: -295.297 Base-Backbone interact. energy: -1.835 local terms energy: -322.236792 where: bonds (distance) C4'-P energy: -55.147 bonds (distance) P-C4' energy: -59.294 flat angles C4'-P-C4' energy: -70.945 flat angles P-C4'-P energy: -45.541 tors. eta vs tors. theta energy: -91.310 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -1327.441084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.441084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.641084 (E_RNA) where: Base-Base interactions energy: -771.819 where: short stacking energy: -311.799 Base-Backbone interact. energy: 1.625 local terms energy: -303.447068 where: bonds (distance) C4'-P energy: -55.166 bonds (distance) P-C4' energy: -42.170 flat angles C4'-P-C4' energy: -61.056 flat angles P-C4'-P energy: -46.829 tors. eta vs tors. theta energy: -98.225 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -1260.374647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.374647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.374647 (E_RNA) where: Base-Base interactions energy: -718.550 where: short stacking energy: -289.656 Base-Backbone interact. energy: -0.413 local terms energy: -289.411137 where: bonds (distance) C4'-P energy: -44.951 bonds (distance) P-C4' energy: -43.159 flat angles C4'-P-C4' energy: -70.265 flat angles P-C4'-P energy: -51.920 tors. eta vs tors. theta energy: -79.116 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -1231.115568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.115568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.915568 (E_RNA) where: Base-Base interactions energy: -715.634 where: short stacking energy: -280.036 Base-Backbone interact. energy: 0.661 local terms energy: -265.942120 where: bonds (distance) C4'-P energy: -54.624 bonds (distance) P-C4' energy: -51.455 flat angles C4'-P-C4' energy: -59.267 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -74.397 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1527.799323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.799323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.399323 (E_RNA) where: Base-Base interactions energy: -889.688 where: short stacking energy: -373.457 Base-Backbone interact. energy: -0.705 local terms energy: -380.006694 where: bonds (distance) C4'-P energy: -64.478 bonds (distance) P-C4' energy: -73.889 flat angles C4'-P-C4' energy: -77.479 flat angles P-C4'-P energy: -53.305 tors. eta vs tors. theta energy: -110.856 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1505.208796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.208796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.408796 (E_RNA) where: Base-Base interactions energy: -868.071 where: short stacking energy: -362.486 Base-Backbone interact. energy: 0.536 local terms energy: -383.874040 where: bonds (distance) C4'-P energy: -66.691 bonds (distance) P-C4' energy: -70.904 flat angles C4'-P-C4' energy: -74.683 flat angles P-C4'-P energy: -55.586 tors. eta vs tors. theta energy: -116.010 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -1465.002965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.002965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.402965 (E_RNA) where: Base-Base interactions energy: -841.347 where: short stacking energy: -345.061 Base-Backbone interact. energy: -0.672 local terms energy: -367.383318 where: bonds (distance) C4'-P energy: -65.963 bonds (distance) P-C4' energy: -67.997 flat angles C4'-P-C4' energy: -72.161 flat angles P-C4'-P energy: -58.646 tors. eta vs tors. theta energy: -102.617 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -1431.529252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.529252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.329252 (E_RNA) where: Base-Base interactions energy: -826.266 where: short stacking energy: -341.317 Base-Backbone interact. energy: 1.527 local terms energy: -347.590923 where: bonds (distance) C4'-P energy: -61.426 bonds (distance) P-C4' energy: -64.747 flat angles C4'-P-C4' energy: -63.576 flat angles P-C4'-P energy: -54.110 tors. eta vs tors. theta energy: -103.732 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -1362.578334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.578334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.978334 (E_RNA) where: Base-Base interactions energy: -768.153 where: short stacking energy: -316.408 Base-Backbone interact. energy: -2.743 local terms energy: -336.081977 where: bonds (distance) C4'-P energy: -54.096 bonds (distance) P-C4' energy: -61.082 flat angles C4'-P-C4' energy: -74.697 flat angles P-C4'-P energy: -54.117 tors. eta vs tors. theta energy: -92.090 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -1396.609299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.609299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.409299 (E_RNA) where: Base-Base interactions energy: -804.057 where: short stacking energy: -334.179 Base-Backbone interact. energy: -0.944 local terms energy: -341.408231 where: bonds (distance) C4'-P energy: -56.610 bonds (distance) P-C4' energy: -52.517 flat angles C4'-P-C4' energy: -77.860 flat angles P-C4'-P energy: -54.440 tors. eta vs tors. theta energy: -99.982 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -1338.827209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.827209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.227209 (E_RNA) where: Base-Base interactions energy: -769.542 where: short stacking energy: -319.465 Base-Backbone interact. energy: -1.507 local terms energy: -312.178197 where: bonds (distance) C4'-P energy: -52.723 bonds (distance) P-C4' energy: -63.933 flat angles C4'-P-C4' energy: -70.073 flat angles P-C4'-P energy: -40.715 tors. eta vs tors. theta energy: -84.734 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -1321.217879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.217879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.617879 (E_RNA) where: Base-Base interactions energy: -758.122 where: short stacking energy: -300.937 Base-Backbone interact. energy: -1.833 local terms energy: -305.662338 where: bonds (distance) C4'-P energy: -53.196 bonds (distance) P-C4' energy: -53.848 flat angles C4'-P-C4' energy: -62.363 flat angles P-C4'-P energy: -44.084 tors. eta vs tors. theta energy: -92.172 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -1264.773090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.773090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.773090 (E_RNA) where: Base-Base interactions energy: -715.126 where: short stacking energy: -293.200 Base-Backbone interact. energy: -0.953 local terms energy: -296.694153 where: bonds (distance) C4'-P energy: -56.681 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -58.327 flat angles P-C4'-P energy: -48.890 tors. eta vs tors. theta energy: -85.798 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -1233.175370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.175370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.775370 (E_RNA) where: Base-Base interactions energy: -695.468 where: short stacking energy: -270.901 Base-Backbone interact. energy: 0.717 local terms energy: -290.024002 where: bonds (distance) C4'-P energy: -53.549 bonds (distance) P-C4' energy: -60.797 flat angles C4'-P-C4' energy: -66.331 flat angles P-C4'-P energy: -39.321 tors. eta vs tors. theta energy: -70.026 Dist. restrs. and SS energy: -248.400 (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: 3 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1536.901925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.901925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.701925 (E_RNA) where: Base-Base interactions energy: -885.029 where: short stacking energy: -361.969 Base-Backbone interact. energy: -0.145 local terms energy: -392.528292 where: bonds (distance) C4'-P energy: -73.943 bonds (distance) P-C4' energy: -70.546 flat angles C4'-P-C4' energy: -76.292 flat angles P-C4'-P energy: -59.170 tors. eta vs tors. theta energy: -112.577 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1488.563096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.563096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.963096 (E_RNA) where: Base-Base interactions energy: -854.316 where: short stacking energy: -357.469 Base-Backbone interact. energy: 1.004 local terms energy: -379.650328 where: bonds (distance) C4'-P energy: -67.517 bonds (distance) P-C4' energy: -61.285 flat angles C4'-P-C4' energy: -80.021 flat angles P-C4'-P energy: -62.593 tors. eta vs tors. theta energy: -108.235 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -1479.807640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.807640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.207640 (E_RNA) where: Base-Base interactions energy: -859.157 where: short stacking energy: -360.452 Base-Backbone interact. energy: -0.741 local terms energy: -364.310244 where: bonds (distance) C4'-P energy: -59.881 bonds (distance) P-C4' energy: -68.138 flat angles C4'-P-C4' energy: -75.882 flat angles P-C4'-P energy: -53.317 tors. eta vs tors. theta energy: -107.092 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -1412.651501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.651501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.851501 (E_RNA) where: Base-Base interactions energy: -817.933 where: short stacking energy: -343.149 Base-Backbone interact. energy: -0.075 local terms energy: -340.843030 where: bonds (distance) C4'-P energy: -49.937 bonds (distance) P-C4' energy: -64.319 flat angles C4'-P-C4' energy: -78.659 flat angles P-C4'-P energy: -50.142 tors. eta vs tors. theta energy: -97.787 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -1395.213134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.213134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.213134 (E_RNA) where: Base-Base interactions energy: -797.334 where: short stacking energy: -330.428 Base-Backbone interact. energy: -0.387 local terms energy: -345.492394 where: bonds (distance) C4'-P energy: -56.790 bonds (distance) P-C4' energy: -64.257 flat angles C4'-P-C4' energy: -71.925 flat angles P-C4'-P energy: -52.233 tors. eta vs tors. theta energy: -100.287 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -1375.778227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.778227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.578227 (E_RNA) where: Base-Base interactions energy: -788.406 where: short stacking energy: -317.405 Base-Backbone interact. energy: -1.553 local terms energy: -335.619249 where: bonds (distance) C4'-P energy: -67.510 bonds (distance) P-C4' energy: -65.264 flat angles C4'-P-C4' energy: -66.677 flat angles P-C4'-P energy: -45.933 tors. eta vs tors. theta energy: -90.235 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -1344.885229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.885229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.285229 (E_RNA) where: Base-Base interactions energy: -749.403 where: short stacking energy: -312.294 Base-Backbone interact. energy: -0.038 local terms energy: -339.843725 where: bonds (distance) C4'-P energy: -62.611 bonds (distance) P-C4' energy: -52.714 flat angles C4'-P-C4' energy: -75.963 flat angles P-C4'-P energy: -50.161 tors. eta vs tors. theta energy: -98.394 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -1315.186715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.186715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.786715 (E_RNA) where: Base-Base interactions energy: -759.335 where: short stacking energy: -312.404 Base-Backbone interact. energy: 0.408 local terms energy: -298.860356 where: bonds (distance) C4'-P energy: -55.683 bonds (distance) P-C4' energy: -55.891 flat angles C4'-P-C4' energy: -61.954 flat angles P-C4'-P energy: -39.577 tors. eta vs tors. theta energy: -85.756 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -1251.807821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.807821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.207821 (E_RNA) where: Base-Base interactions energy: -711.531 where: short stacking energy: -291.765 Base-Backbone interact. energy: 0.256 local terms energy: -293.933385 where: bonds (distance) C4'-P energy: -54.204 bonds (distance) P-C4' energy: -50.073 flat angles C4'-P-C4' energy: -64.215 flat angles P-C4'-P energy: -44.183 tors. eta vs tors. theta energy: -81.258 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -1239.215228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.215228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.415228 (E_RNA) where: Base-Base interactions energy: -699.599 where: short stacking energy: -279.438 Base-Backbone interact. energy: -0.078 local terms energy: -285.738238 where: bonds (distance) C4'-P energy: -58.870 bonds (distance) P-C4' energy: -50.583 flat angles C4'-P-C4' energy: -57.691 flat angles P-C4'-P energy: -40.750 tors. eta vs tors. theta energy: -77.844 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1533.337930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.337930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.937930 (E_RNA) where: Base-Base interactions energy: -894.395 where: short stacking energy: -362.074 Base-Backbone interact. energy: -2.419 local terms energy: -379.123899 where: bonds (distance) C4'-P energy: -71.517 bonds (distance) P-C4' energy: -68.925 flat angles C4'-P-C4' energy: -73.969 flat angles P-C4'-P energy: -57.634 tors. eta vs tors. theta energy: -107.078 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1473.330921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.330921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.930921 (E_RNA) where: Base-Base interactions energy: -854.734 where: short stacking energy: -344.105 Base-Backbone interact. energy: -1.638 local terms energy: -359.559230 where: bonds (distance) C4'-P energy: -67.555 bonds (distance) P-C4' energy: -64.603 flat angles C4'-P-C4' energy: -70.745 flat angles P-C4'-P energy: -54.197 tors. eta vs tors. theta energy: -102.460 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -1460.392990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.392990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.592990 (E_RNA) where: Base-Base interactions energy: -846.448 where: short stacking energy: -355.213 Base-Backbone interact. energy: -2.681 local terms energy: -357.464643 where: bonds (distance) C4'-P energy: -55.078 bonds (distance) P-C4' energy: -66.077 flat angles C4'-P-C4' energy: -70.879 flat angles P-C4'-P energy: -52.294 tors. eta vs tors. theta energy: -113.136 Dist. restrs. and SS energy: -253.800 (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: 5 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -1463.429698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.429698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.229698 (E_RNA) where: Base-Base interactions energy: -840.694 where: short stacking energy: -357.359 Base-Backbone interact. energy: -2.036 local terms energy: -361.499702 where: bonds (distance) C4'-P energy: -62.461 bonds (distance) P-C4' energy: -60.085 flat angles C4'-P-C4' energy: -75.502 flat angles P-C4'-P energy: -55.590 tors. eta vs tors. theta energy: -107.861 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -1398.898023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.898023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.098023 (E_RNA) where: Base-Base interactions energy: -807.786 where: short stacking energy: -332.299 Base-Backbone interact. energy: -0.599 local terms energy: -336.713086 where: bonds (distance) C4'-P energy: -64.036 bonds (distance) P-C4' energy: -57.773 flat angles C4'-P-C4' energy: -75.813 flat angles P-C4'-P energy: -44.230 tors. eta vs tors. theta energy: -94.861 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -1375.040395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.040395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.440395 (E_RNA) where: Base-Base interactions energy: -782.544 where: short stacking energy: -305.471 Base-Backbone interact. energy: -1.769 local terms energy: -335.127051 where: bonds (distance) C4'-P energy: -61.333 bonds (distance) P-C4' energy: -66.067 flat angles C4'-P-C4' energy: -78.809 flat angles P-C4'-P energy: -42.126 tors. eta vs tors. theta energy: -86.792 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -1342.035244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.035244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.635244 (E_RNA) where: Base-Base interactions energy: -770.244 where: short stacking energy: -327.332 Base-Backbone interact. energy: -1.103 local terms energy: -322.288168 where: bonds (distance) C4'-P energy: -49.815 bonds (distance) P-C4' energy: -54.407 flat angles C4'-P-C4' energy: -66.139 flat angles P-C4'-P energy: -48.367 tors. eta vs tors. theta energy: -103.559 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -1310.883155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.883155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.083155 (E_RNA) where: Base-Base interactions energy: -739.946 where: short stacking energy: -309.694 Base-Backbone interact. energy: -1.709 local terms energy: -315.428119 where: bonds (distance) C4'-P energy: -59.377 bonds (distance) P-C4' energy: -57.925 flat angles C4'-P-C4' energy: -71.335 flat angles P-C4'-P energy: -34.952 tors. eta vs tors. theta energy: -91.839 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -1302.796157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.796157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.796157 (E_RNA) where: Base-Base interactions energy: -755.444 where: short stacking energy: -310.873 Base-Backbone interact. energy: 1.266 local terms energy: -296.618219 where: bonds (distance) C4'-P energy: -54.822 bonds (distance) P-C4' energy: -46.642 flat angles C4'-P-C4' energy: -66.662 flat angles P-C4'-P energy: -41.225 tors. eta vs tors. theta energy: -87.267 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -1244.333267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.333267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.733267 (E_RNA) where: Base-Base interactions energy: -692.993 where: short stacking energy: -267.296 Base-Backbone interact. energy: -1.006 local terms energy: -294.734385 where: bonds (distance) C4'-P energy: -59.302 bonds (distance) P-C4' energy: -57.658 flat angles C4'-P-C4' energy: -61.186 flat angles P-C4'-P energy: -42.665 tors. eta vs tors. theta energy: -73.922 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1525.360574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.360574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.960574 (E_RNA) where: Base-Base interactions energy: -894.074 where: short stacking energy: -380.540 Base-Backbone interact. energy: -0.025 local terms energy: -373.861060 where: bonds (distance) C4'-P energy: -65.455 bonds (distance) P-C4' energy: -66.017 flat angles C4'-P-C4' energy: -81.670 flat angles P-C4'-P energy: -48.392 tors. eta vs tors. theta energy: -112.328 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1501.804089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.804089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.404089 (E_RNA) where: Base-Base interactions energy: -875.904 where: short stacking energy: -363.056 Base-Backbone interact. energy: 1.057 local terms energy: -369.557482 where: bonds (distance) C4'-P energy: -64.050 bonds (distance) P-C4' energy: -65.946 flat angles C4'-P-C4' energy: -72.880 flat angles P-C4'-P energy: -55.287 tors. eta vs tors. theta energy: -111.395 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -1442.062207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.062207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.662207 (E_RNA) where: Base-Base interactions energy: -845.326 where: short stacking energy: -353.382 Base-Backbone interact. energy: 1.809 local terms energy: -341.145589 where: bonds (distance) C4'-P energy: -64.067 bonds (distance) P-C4' energy: -64.168 flat angles C4'-P-C4' energy: -65.878 flat angles P-C4'-P energy: -41.522 tors. eta vs tors. theta energy: -105.511 Dist. restrs. and SS energy: -257.400 (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: 5 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -1466.434391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.434391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.834391 (E_RNA) where: Base-Base interactions energy: -843.139 where: short stacking energy: -354.304 Base-Backbone interact. energy: -0.160 local terms energy: -367.535552 where: bonds (distance) C4'-P energy: -60.493 bonds (distance) P-C4' energy: -65.765 flat angles C4'-P-C4' energy: -75.164 flat angles P-C4'-P energy: -61.537 tors. eta vs tors. theta energy: -104.575 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -1411.395779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.395779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.595779 (E_RNA) where: Base-Base interactions energy: -803.601 where: short stacking energy: -320.220 Base-Backbone interact. energy: -0.974 local terms energy: -353.020184 where: bonds (distance) C4'-P energy: -59.347 bonds (distance) P-C4' energy: -59.199 flat angles C4'-P-C4' energy: -72.092 flat angles P-C4'-P energy: -58.058 tors. eta vs tors. theta energy: -104.324 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -1380.164440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.164440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.364440 (E_RNA) where: Base-Base interactions energy: -792.002 where: short stacking energy: -323.209 Base-Backbone interact. energy: -2.419 local terms energy: -331.942955 where: bonds (distance) C4'-P energy: -52.664 bonds (distance) P-C4' energy: -62.979 flat angles C4'-P-C4' energy: -77.250 flat angles P-C4'-P energy: -50.850 tors. eta vs tors. theta energy: -88.200 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -1365.976937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.976937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.776937 (E_RNA) where: Base-Base interactions energy: -802.814 where: short stacking energy: -321.757 Base-Backbone interact. energy: 1.688 local terms energy: -305.650241 where: bonds (distance) C4'-P energy: -47.547 bonds (distance) P-C4' energy: -55.991 flat angles C4'-P-C4' energy: -63.577 flat angles P-C4'-P energy: -49.642 tors. eta vs tors. theta energy: -88.894 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -1331.146689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.146689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.346689 (E_RNA) where: Base-Base interactions energy: -777.881 where: short stacking energy: -312.316 Base-Backbone interact. energy: 1.342 local terms energy: -300.807554 where: bonds (distance) C4'-P energy: -57.587 bonds (distance) P-C4' energy: -45.996 flat angles C4'-P-C4' energy: -62.218 flat angles P-C4'-P energy: -43.103 tors. eta vs tors. theta energy: -91.904 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -1294.718630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.718630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.718630 (E_RNA) where: Base-Base interactions energy: -712.863 where: short stacking energy: -284.402 Base-Backbone interact. energy: -0.536 local terms energy: -329.319873 where: bonds (distance) C4'-P energy: -64.085 bonds (distance) P-C4' energy: -65.591 flat angles C4'-P-C4' energy: -63.024 flat angles P-C4'-P energy: -52.254 tors. eta vs tors. theta energy: -84.366 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -1244.158011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.158011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.958011 (E_RNA) where: Base-Base interactions energy: -710.606 where: short stacking energy: -288.892 Base-Backbone interact. energy: 1.085 local terms energy: -293.437558 where: bonds (distance) C4'-P energy: -57.522 bonds (distance) P-C4' energy: -38.228 flat angles C4'-P-C4' energy: -67.595 flat angles P-C4'-P energy: -54.924 tors. eta vs tors. theta energy: -75.169 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1530.524617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.524617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.924617 (E_RNA) where: Base-Base interactions energy: -896.259 where: short stacking energy: -364.425 Base-Backbone interact. energy: 0.541 local terms energy: -379.205959 where: bonds (distance) C4'-P energy: -66.622 bonds (distance) P-C4' energy: -66.880 flat angles C4'-P-C4' energy: -82.283 flat angles P-C4'-P energy: -53.330 tors. eta vs tors. theta energy: -110.091 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1493.906885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.906885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.706885 (E_RNA) where: Base-Base interactions energy: -861.445 where: short stacking energy: -362.522 Base-Backbone interact. energy: -1.127 local terms energy: -372.134116 where: bonds (distance) C4'-P energy: -69.870 bonds (distance) P-C4' energy: -59.716 flat angles C4'-P-C4' energy: -79.769 flat angles P-C4'-P energy: -51.198 tors. eta vs tors. theta energy: -111.582 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -1465.624356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.624356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.024356 (E_RNA) where: Base-Base interactions energy: -857.089 where: short stacking energy: -342.146 Base-Backbone interact. energy: -0.378 local terms energy: -352.556612 where: bonds (distance) C4'-P energy: -65.360 bonds (distance) P-C4' energy: -63.554 flat angles C4'-P-C4' energy: -72.774 flat angles P-C4'-P energy: -50.414 tors. eta vs tors. theta energy: -100.456 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -1430.092069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.092069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.092069 (E_RNA) where: Base-Base interactions energy: -845.761 where: short stacking energy: -355.535 Base-Backbone interact. energy: -0.774 local terms energy: -331.556557 where: bonds (distance) C4'-P energy: -52.860 bonds (distance) P-C4' energy: -59.596 flat angles C4'-P-C4' energy: -71.646 flat angles P-C4'-P energy: -44.975 tors. eta vs tors. theta energy: -102.478 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -1424.068061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.068061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.668061 (E_RNA) where: Base-Base interactions energy: -834.954 where: short stacking energy: -310.665 Base-Backbone interact. energy: -2.343 local terms energy: -329.371128 where: bonds (distance) C4'-P energy: -54.054 bonds (distance) P-C4' energy: -61.855 flat angles C4'-P-C4' energy: -67.891 flat angles P-C4'-P energy: -49.344 tors. eta vs tors. theta energy: -96.227 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -1396.821613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.821613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.421613 (E_RNA) where: Base-Base interactions energy: -778.738 where: short stacking energy: -324.177 Base-Backbone interact. energy: -1.585 local terms energy: -359.097900 where: bonds (distance) C4'-P energy: -65.874 bonds (distance) P-C4' energy: -62.170 flat angles C4'-P-C4' energy: -75.243 flat angles P-C4'-P energy: -55.893 tors. eta vs tors. theta energy: -99.919 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -1355.351283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.351283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.351283 (E_RNA) where: Base-Base interactions energy: -789.166 where: short stacking energy: -311.978 Base-Backbone interact. energy: 2.162 local terms energy: -316.347184 where: bonds (distance) C4'-P energy: -57.879 bonds (distance) P-C4' energy: -60.749 flat angles C4'-P-C4' energy: -60.589 flat angles P-C4'-P energy: -48.425 tors. eta vs tors. theta energy: -88.705 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -1283.983336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.983336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.583336 (E_RNA) where: Base-Base interactions energy: -741.280 where: short stacking energy: -291.474 Base-Backbone interact. energy: 0.784 local terms energy: -286.086996 where: bonds (distance) C4'-P energy: -54.278 bonds (distance) P-C4' energy: -50.148 flat angles C4'-P-C4' energy: -49.932 flat angles P-C4'-P energy: -45.436 tors. eta vs tors. theta energy: -86.293 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -1282.260525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.260525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.860525 (E_RNA) where: Base-Base interactions energy: -732.694 where: short stacking energy: -279.132 Base-Backbone interact. energy: -0.716 local terms energy: -291.451200 where: bonds (distance) C4'-P energy: -43.419 bonds (distance) P-C4' energy: -57.628 flat angles C4'-P-C4' energy: -56.464 flat angles P-C4'-P energy: -44.762 tors. eta vs tors. theta energy: -89.178 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -1246.389397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.389397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.589397 (E_RNA) where: Base-Base interactions energy: -720.336 where: short stacking energy: -291.786 Base-Backbone interact. energy: -1.241 local terms energy: -271.011909 where: bonds (distance) C4'-P energy: -44.201 bonds (distance) P-C4' energy: -43.076 flat angles C4'-P-C4' energy: -62.080 flat angles P-C4'-P energy: -39.288 tors. eta vs tors. theta energy: -82.367 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1511.070745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.070745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.670745 (E_RNA) where: Base-Base interactions energy: -874.743 where: short stacking energy: -364.287 Base-Backbone interact. energy: -1.686 local terms energy: -377.241089 where: bonds (distance) C4'-P energy: -73.476 bonds (distance) P-C4' energy: -59.988 flat angles C4'-P-C4' energy: -81.088 flat angles P-C4'-P energy: -51.834 tors. eta vs tors. theta energy: -110.855 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1474.721423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.721423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.321423 (E_RNA) where: Base-Base interactions energy: -860.991 where: short stacking energy: -348.583 Base-Backbone interact. energy: -2.545 local terms energy: -353.785362 where: bonds (distance) C4'-P energy: -64.951 bonds (distance) P-C4' energy: -62.248 flat angles C4'-P-C4' energy: -71.727 flat angles P-C4'-P energy: -48.645 tors. eta vs tors. theta energy: -106.214 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -1462.025165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.025165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.625165 (E_RNA) where: Base-Base interactions energy: -861.689 where: short stacking energy: -354.876 Base-Backbone interact. energy: 0.186 local terms energy: -343.122721 where: bonds (distance) C4'-P energy: -66.087 bonds (distance) P-C4' energy: -55.031 flat angles C4'-P-C4' energy: -69.059 flat angles P-C4'-P energy: -43.525 tors. eta vs tors. theta energy: -109.421 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -1412.473622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.473622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.873622 (E_RNA) where: Base-Base interactions energy: -821.126 where: short stacking energy: -324.485 Base-Backbone interact. energy: -2.236 local terms energy: -333.511387 where: bonds (distance) C4'-P energy: -60.388 bonds (distance) P-C4' energy: -52.485 flat angles C4'-P-C4' energy: -76.473 flat angles P-C4'-P energy: -51.011 tors. eta vs tors. theta energy: -93.155 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -1398.231405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.231405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.431405 (E_RNA) where: Base-Base interactions energy: -816.983 where: short stacking energy: -337.050 Base-Backbone interact. energy: 0.499 local terms energy: -327.947754 where: bonds (distance) C4'-P energy: -52.766 bonds (distance) P-C4' energy: -49.072 flat angles C4'-P-C4' energy: -74.410 flat angles P-C4'-P energy: -50.579 tors. eta vs tors. theta energy: -101.121 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -1388.708592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.708592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.108592 (E_RNA) where: Base-Base interactions energy: -820.120 where: short stacking energy: -318.666 Base-Backbone interact. energy: -2.753 local terms energy: -310.236017 where: bonds (distance) C4'-P energy: -54.977 bonds (distance) P-C4' energy: -48.546 flat angles C4'-P-C4' energy: -66.845 flat angles P-C4'-P energy: -39.431 tors. eta vs tors. theta energy: -100.437 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -1344.164196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.164196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.164196 (E_RNA) where: Base-Base interactions energy: -770.654 where: short stacking energy: -307.220 Base-Backbone interact. energy: -2.083 local terms energy: -319.427230 where: bonds (distance) C4'-P energy: -62.262 bonds (distance) P-C4' energy: -56.622 flat angles C4'-P-C4' energy: -64.125 flat angles P-C4'-P energy: -43.764 tors. eta vs tors. theta energy: -92.655 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -1320.576990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.576990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.376990 (E_RNA) where: Base-Base interactions energy: -759.236 where: short stacking energy: -297.461 Base-Backbone interact. energy: -0.953 local terms energy: -310.187180 where: bonds (distance) C4'-P energy: -60.600 bonds (distance) P-C4' energy: -51.777 flat angles C4'-P-C4' energy: -64.604 flat angles P-C4'-P energy: -47.531 tors. eta vs tors. theta energy: -85.674 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -1283.646932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.646932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.846932 (E_RNA) where: Base-Base interactions energy: -726.677 where: short stacking energy: -290.770 Base-Backbone interact. energy: -0.562 local terms energy: -302.607655 where: bonds (distance) C4'-P energy: -49.774 bonds (distance) P-C4' energy: -45.090 flat angles C4'-P-C4' energy: -68.435 flat angles P-C4'-P energy: -53.134 tors. eta vs tors. theta energy: -86.175 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -1250.680584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.680584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.280584 (E_RNA) where: Base-Base interactions energy: -717.220 where: short stacking energy: -296.200 Base-Backbone interact. energy: 0.443 local terms energy: -276.504354 where: bonds (distance) C4'-P energy: -45.825 bonds (distance) P-C4' energy: -55.497 flat angles C4'-P-C4' energy: -72.220 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -77.010 Dist. restrs. and SS energy: -257.400 (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: 3 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1520.319718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.319718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.919718 (E_RNA) where: Base-Base interactions energy: -887.373 where: short stacking energy: -359.694 Base-Backbone interact. energy: 1.100 local terms energy: -376.646849 where: bonds (distance) C4'-P energy: -71.679 bonds (distance) P-C4' energy: -73.166 flat angles C4'-P-C4' energy: -72.405 flat angles P-C4'-P energy: -47.114 tors. eta vs tors. theta energy: -112.283 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1495.929227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.929227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.529227 (E_RNA) where: Base-Base interactions energy: -879.074 where: short stacking energy: -347.720 Base-Backbone interact. energy: 0.333 local terms energy: -359.787874 where: bonds (distance) C4'-P energy: -57.538 bonds (distance) P-C4' energy: -70.998 flat angles C4'-P-C4' energy: -74.489 flat angles P-C4'-P energy: -58.261 tors. eta vs tors. theta energy: -98.502 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -1482.990646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.990646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.990646 (E_RNA) where: Base-Base interactions energy: -861.999 where: short stacking energy: -363.986 Base-Backbone interact. energy: -0.733 local terms energy: -368.257912 where: bonds (distance) C4'-P energy: -63.001 bonds (distance) P-C4' energy: -69.099 flat angles C4'-P-C4' energy: -72.301 flat angles P-C4'-P energy: -53.377 tors. eta vs tors. theta energy: -110.480 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -1384.173755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.173755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.573755 (E_RNA) where: Base-Base interactions energy: -804.119 where: short stacking energy: -325.753 Base-Backbone interact. energy: 0.393 local terms energy: -324.847906 where: bonds (distance) C4'-P energy: -42.899 bonds (distance) P-C4' energy: -62.597 flat angles C4'-P-C4' energy: -80.217 flat angles P-C4'-P energy: -51.112 tors. eta vs tors. theta energy: -88.023 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -1379.689127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.689127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.289127 (E_RNA) where: Base-Base interactions energy: -769.530 where: short stacking energy: -319.577 Base-Backbone interact. energy: -1.220 local terms energy: -351.538618 where: bonds (distance) C4'-P energy: -69.909 bonds (distance) P-C4' energy: -65.646 flat angles C4'-P-C4' energy: -67.853 flat angles P-C4'-P energy: -52.308 tors. eta vs tors. theta energy: -95.822 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -1384.980545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.980545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.180545 (E_RNA) where: Base-Base interactions energy: -794.732 where: short stacking energy: -328.614 Base-Backbone interact. energy: 0.769 local terms energy: -337.218131 where: bonds (distance) C4'-P energy: -57.973 bonds (distance) P-C4' energy: -51.441 flat angles C4'-P-C4' energy: -71.221 flat angles P-C4'-P energy: -53.802 tors. eta vs tors. theta energy: -102.780 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -1346.300600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.300600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.500600 (E_RNA) where: Base-Base interactions energy: -779.019 where: short stacking energy: -324.582 Base-Backbone interact. energy: 2.012 local terms energy: -315.493118 where: bonds (distance) C4'-P energy: -54.010 bonds (distance) P-C4' energy: -55.028 flat angles C4'-P-C4' energy: -70.131 flat angles P-C4'-P energy: -37.554 tors. eta vs tors. theta energy: -98.770 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -1304.267219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.267219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.067219 (E_RNA) where: Base-Base interactions energy: -722.475 where: short stacking energy: -296.962 Base-Backbone interact. energy: 0.950 local terms energy: -323.541869 where: bonds (distance) C4'-P energy: -70.734 bonds (distance) P-C4' energy: -53.129 flat angles C4'-P-C4' energy: -66.395 flat angles P-C4'-P energy: -45.207 tors. eta vs tors. theta energy: -88.077 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -1259.640930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.640930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.440930 (E_RNA) where: Base-Base interactions energy: -721.422 where: short stacking energy: -271.139 Base-Backbone interact. energy: -1.468 local terms energy: -286.550942 where: bonds (distance) C4'-P energy: -52.532 bonds (distance) P-C4' energy: -54.419 flat angles C4'-P-C4' energy: -69.980 flat angles P-C4'-P energy: -37.776 tors. eta vs tors. theta energy: -71.844 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -1230.712857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.712857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.712857 (E_RNA) where: Base-Base interactions energy: -706.803 where: short stacking energy: -287.899 Base-Backbone interact. energy: -1.470 local terms energy: -270.439520 where: bonds (distance) C4'-P energy: -52.578 bonds (distance) P-C4' energy: -37.321 flat angles C4'-P-C4' energy: -58.983 flat angles P-C4'-P energy: -37.894 tors. eta vs tors. theta energy: -83.662 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1521.794081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.794081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.394081 (E_RNA) where: Base-Base interactions energy: -892.519 where: short stacking energy: -380.741 Base-Backbone interact. energy: 0.166 local terms energy: -372.041626 where: bonds (distance) C4'-P energy: -67.517 bonds (distance) P-C4' energy: -64.544 flat angles C4'-P-C4' energy: -74.861 flat angles P-C4'-P energy: -50.752 tors. eta vs tors. theta energy: -114.367 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1516.235555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.235555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.835555 (E_RNA) where: Base-Base interactions energy: -876.906 where: short stacking energy: -371.233 Base-Backbone interact. energy: -1.714 local terms energy: -380.215743 where: bonds (distance) C4'-P energy: -57.117 bonds (distance) P-C4' energy: -73.878 flat angles C4'-P-C4' energy: -87.178 flat angles P-C4'-P energy: -55.245 tors. eta vs tors. theta energy: -106.798 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -1493.232009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.232009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.632009 (E_RNA) where: Base-Base interactions energy: -867.141 where: short stacking energy: -361.363 Base-Backbone interact. energy: 0.785 local terms energy: -371.276032 where: bonds (distance) C4'-P energy: -62.544 bonds (distance) P-C4' energy: -69.148 flat angles C4'-P-C4' energy: -76.185 flat angles P-C4'-P energy: -56.182 tors. eta vs tors. theta energy: -107.218 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -1410.098137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.098137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.698137 (E_RNA) where: Base-Base interactions energy: -815.461 where: short stacking energy: -328.096 Base-Backbone interact. energy: -1.734 local terms energy: -335.503056 where: bonds (distance) C4'-P energy: -62.563 bonds (distance) P-C4' energy: -72.414 flat angles C4'-P-C4' energy: -68.539 flat angles P-C4'-P energy: -42.147 tors. eta vs tors. theta energy: -89.839 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -1396.441002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.441002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.041002 (E_RNA) where: Base-Base interactions energy: -800.863 where: short stacking energy: -328.134 Base-Backbone interact. energy: 0.651 local terms energy: -338.828300 where: bonds (distance) C4'-P energy: -53.853 bonds (distance) P-C4' energy: -64.838 flat angles C4'-P-C4' energy: -80.296 flat angles P-C4'-P energy: -43.712 tors. eta vs tors. theta energy: -96.130 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -1391.184612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.184612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.984612 (E_RNA) where: Base-Base interactions energy: -795.583 where: short stacking energy: -340.500 Base-Backbone interact. energy: -1.918 local terms energy: -334.483692 where: bonds (distance) C4'-P energy: -55.867 bonds (distance) P-C4' energy: -57.805 flat angles C4'-P-C4' energy: -76.054 flat angles P-C4'-P energy: -39.999 tors. eta vs tors. theta energy: -104.758 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -1342.257806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.257806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.057806 (E_RNA) where: Base-Base interactions energy: -771.541 where: short stacking energy: -330.283 Base-Backbone interact. energy: -3.168 local terms energy: -317.349058 where: bonds (distance) C4'-P energy: -61.491 bonds (distance) P-C4' energy: -59.834 flat angles C4'-P-C4' energy: -69.326 flat angles P-C4'-P energy: -39.188 tors. eta vs tors. theta energy: -87.510 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -1307.441859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.441859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.641859 (E_RNA) where: Base-Base interactions energy: -767.290 where: short stacking energy: -297.856 Base-Backbone interact. energy: 3.484 local terms energy: -298.835875 where: bonds (distance) C4'-P energy: -61.361 bonds (distance) P-C4' energy: -41.805 flat angles C4'-P-C4' energy: -65.186 flat angles P-C4'-P energy: -41.885 tors. eta vs tors. theta energy: -88.598 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -1263.738889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.738889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.138889 (E_RNA) where: Base-Base interactions energy: -709.460 where: short stacking energy: -294.758 Base-Backbone interact. energy: -1.440 local terms energy: -297.238874 where: bonds (distance) C4'-P energy: -57.256 bonds (distance) P-C4' energy: -57.867 flat angles C4'-P-C4' energy: -62.206 flat angles P-C4'-P energy: -42.211 tors. eta vs tors. theta energy: -77.699 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -1233.101161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.101161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.501161 (E_RNA) where: Base-Base interactions energy: -725.778 where: short stacking energy: -292.091 Base-Backbone interact. energy: 0.128 local terms energy: -260.850728 where: bonds (distance) C4'-P energy: -56.062 bonds (distance) P-C4' energy: -39.492 flat angles C4'-P-C4' energy: -54.897 flat angles P-C4'-P energy: -39.041 tors. eta vs tors. theta energy: -71.358 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1535.463149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.463149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.063149 (E_RNA) where: Base-Base interactions energy: -879.326 where: short stacking energy: -370.239 Base-Backbone interact. energy: 0.199 local terms energy: -398.936129 where: bonds (distance) C4'-P energy: -76.696 bonds (distance) P-C4' energy: -70.693 flat angles C4'-P-C4' energy: -83.929 flat angles P-C4'-P energy: -58.568 tors. eta vs tors. theta energy: -109.051 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1480.126333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.126333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.726333 (E_RNA) where: Base-Base interactions energy: -864.349 where: short stacking energy: -353.901 Base-Backbone interact. energy: -1.394 local terms energy: -365.983371 where: bonds (distance) C4'-P energy: -74.620 bonds (distance) P-C4' energy: -53.473 flat angles C4'-P-C4' energy: -79.954 flat angles P-C4'-P energy: -55.521 tors. eta vs tors. theta energy: -102.415 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -1466.256228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.256228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.856228 (E_RNA) where: Base-Base interactions energy: -850.199 where: short stacking energy: -355.288 Base-Backbone interact. energy: -0.590 local terms energy: -358.066496 where: bonds (distance) C4'-P energy: -56.293 bonds (distance) P-C4' energy: -61.026 flat angles C4'-P-C4' energy: -73.479 flat angles P-C4'-P energy: -53.275 tors. eta vs tors. theta energy: -113.993 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -1404.130109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.130109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.530109 (E_RNA) where: Base-Base interactions energy: -828.054 where: short stacking energy: -331.068 Base-Backbone interact. energy: -3.684 local terms energy: -316.792305 where: bonds (distance) C4'-P energy: -63.157 bonds (distance) P-C4' energy: -63.235 flat angles C4'-P-C4' energy: -65.695 flat angles P-C4'-P energy: -31.239 tors. eta vs tors. theta energy: -93.467 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -1387.283114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.283114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.083114 (E_RNA) where: Base-Base interactions energy: -786.713 where: short stacking energy: -323.815 Base-Backbone interact. energy: -0.267 local terms energy: -350.103322 where: bonds (distance) C4'-P energy: -62.402 bonds (distance) P-C4' energy: -66.957 flat angles C4'-P-C4' energy: -70.261 flat angles P-C4'-P energy: -51.523 tors. eta vs tors. theta energy: -98.960 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -1399.164344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.164344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.364344 (E_RNA) where: Base-Base interactions energy: -809.577 where: short stacking energy: -328.110 Base-Backbone interact. energy: -1.103 local terms energy: -334.684590 where: bonds (distance) C4'-P energy: -57.721 bonds (distance) P-C4' energy: -61.520 flat angles C4'-P-C4' energy: -63.706 flat angles P-C4'-P energy: -47.612 tors. eta vs tors. theta energy: -104.125 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -1307.497786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.497786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.497786 (E_RNA) where: Base-Base interactions energy: -751.595 where: short stacking energy: -295.622 Base-Backbone interact. energy: -1.258 local terms energy: -302.644582 where: bonds (distance) C4'-P energy: -61.928 bonds (distance) P-C4' energy: -64.979 flat angles C4'-P-C4' energy: -57.261 flat angles P-C4'-P energy: -32.220 tors. eta vs tors. theta energy: -86.257 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -1285.848697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.848697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.648697 (E_RNA) where: Base-Base interactions energy: -724.130 where: short stacking energy: -290.369 Base-Backbone interact. energy: 0.473 local terms energy: -311.991840 where: bonds (distance) C4'-P energy: -60.384 bonds (distance) P-C4' energy: -53.964 flat angles C4'-P-C4' energy: -70.525 flat angles P-C4'-P energy: -45.621 tors. eta vs tors. theta energy: -81.498 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -1284.030140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.030140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.230140 (E_RNA) where: Base-Base interactions energy: -723.399 where: short stacking energy: -294.658 Base-Backbone interact. energy: -1.505 local terms energy: -305.326343 where: bonds (distance) C4'-P energy: -57.606 bonds (distance) P-C4' energy: -49.757 flat angles C4'-P-C4' energy: -62.298 flat angles P-C4'-P energy: -46.510 tors. eta vs tors. theta energy: -89.155 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -1214.028671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.028671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.828671 (E_RNA) where: Base-Base interactions energy: -697.275 where: short stacking energy: -273.005 Base-Backbone interact. energy: 0.900 local terms energy: -267.454208 where: bonds (distance) C4'-P energy: -47.325 bonds (distance) P-C4' energy: -50.009 flat angles C4'-P-C4' energy: -65.016 flat angles P-C4'-P energy: -33.143 tors. eta vs tors. theta energy: -71.961 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1516.620181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.620181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.020181 (E_RNA) where: Base-Base interactions energy: -885.879 where: short stacking energy: -374.190 Base-Backbone interact. energy: -1.442 local terms energy: -373.699189 where: bonds (distance) C4'-P energy: -65.573 bonds (distance) P-C4' energy: -59.417 flat angles C4'-P-C4' energy: -81.804 flat angles P-C4'-P energy: -56.092 tors. eta vs tors. theta energy: -110.813 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1476.483628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.483628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.883628 (E_RNA) where: Base-Base interactions energy: -881.806 where: short stacking energy: -369.837 Base-Backbone interact. energy: -1.305 local terms energy: -337.772393 where: bonds (distance) C4'-P energy: -64.042 bonds (distance) P-C4' energy: -58.625 flat angles C4'-P-C4' energy: -65.199 flat angles P-C4'-P energy: -46.350 tors. eta vs tors. theta energy: -103.556 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -1477.758719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.758719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.758719 (E_RNA) where: Base-Base interactions energy: -858.489 where: short stacking energy: -344.857 Base-Backbone interact. energy: -0.637 local terms energy: -366.632571 where: bonds (distance) C4'-P energy: -64.979 bonds (distance) P-C4' energy: -59.834 flat angles C4'-P-C4' energy: -72.615 flat angles P-C4'-P energy: -53.075 tors. eta vs tors. theta energy: -116.130 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -1419.388179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.388179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.788179 (E_RNA) where: Base-Base interactions energy: -829.292 where: short stacking energy: -337.224 Base-Backbone interact. energy: 1.081 local terms energy: -335.577267 where: bonds (distance) C4'-P energy: -52.396 bonds (distance) P-C4' energy: -60.229 flat angles C4'-P-C4' energy: -73.834 flat angles P-C4'-P energy: -51.674 tors. eta vs tors. theta energy: -97.443 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -1371.622130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.622130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.822130 (E_RNA) where: Base-Base interactions energy: -793.237 where: short stacking energy: -315.247 Base-Backbone interact. energy: -1.771 local terms energy: -322.813401 where: bonds (distance) C4'-P energy: -52.879 bonds (distance) P-C4' energy: -66.469 flat angles C4'-P-C4' energy: -64.816 flat angles P-C4'-P energy: -46.704 tors. eta vs tors. theta energy: -91.945 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -1427.140530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.140530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.540530 (E_RNA) where: Base-Base interactions energy: -824.986 where: short stacking energy: -349.734 Base-Backbone interact. energy: 2.187 local terms energy: -348.741199 where: bonds (distance) C4'-P energy: -56.618 bonds (distance) P-C4' energy: -62.941 flat angles C4'-P-C4' energy: -69.592 flat angles P-C4'-P energy: -58.222 tors. eta vs tors. theta energy: -101.369 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -1280.668417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.668417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.868417 (E_RNA) where: Base-Base interactions energy: -738.007 where: short stacking energy: -301.559 Base-Backbone interact. energy: 0.474 local terms energy: -289.335382 where: bonds (distance) C4'-P energy: -52.666 bonds (distance) P-C4' energy: -59.119 flat angles C4'-P-C4' energy: -57.872 flat angles P-C4'-P energy: -37.936 tors. eta vs tors. theta energy: -81.742 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -1320.790372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.790372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.790372 (E_RNA) where: Base-Base interactions energy: -750.008 where: short stacking energy: -295.687 Base-Backbone interact. energy: -1.334 local terms energy: -317.448063 where: bonds (distance) C4'-P energy: -61.936 bonds (distance) P-C4' energy: -61.998 flat angles C4'-P-C4' energy: -69.105 flat angles P-C4'-P energy: -29.429 tors. eta vs tors. theta energy: -94.981 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -1296.096289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.096289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.496289 (E_RNA) where: Base-Base interactions energy: -761.887 where: short stacking energy: -305.735 Base-Backbone interact. energy: -0.392 local terms energy: -278.217262 where: bonds (distance) C4'-P energy: -42.634 bonds (distance) P-C4' energy: -54.311 flat angles C4'-P-C4' energy: -53.496 flat angles P-C4'-P energy: -37.807 tors. eta vs tors. theta energy: -89.969 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -1248.705473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.705473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.905473 (E_RNA) where: Base-Base interactions energy: -715.338 where: short stacking energy: -261.036 Base-Backbone interact. energy: -2.411 local terms energy: -277.155955 where: bonds (distance) C4'-P energy: -44.460 bonds (distance) P-C4' energy: -53.727 flat angles C4'-P-C4' energy: -64.770 flat angles P-C4'-P energy: -39.555 tors. eta vs tors. theta energy: -74.644 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1509.760468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.760468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.160468 (E_RNA) where: Base-Base interactions energy: -867.769 where: short stacking energy: -359.485 Base-Backbone interact. energy: 0.064 local terms energy: -386.456143 where: bonds (distance) C4'-P energy: -64.812 bonds (distance) P-C4' energy: -74.802 flat angles C4'-P-C4' energy: -79.107 flat angles P-C4'-P energy: -52.391 tors. eta vs tors. theta energy: -115.344 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1490.630289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.630289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.430289 (E_RNA) where: Base-Base interactions energy: -864.892 where: short stacking energy: -352.129 Base-Backbone interact. energy: -2.230 local terms energy: -364.307721 where: bonds (distance) C4'-P energy: -60.459 bonds (distance) P-C4' energy: -73.049 flat angles C4'-P-C4' energy: -79.329 flat angles P-C4'-P energy: -42.539 tors. eta vs tors. theta energy: -108.933 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -1443.039727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.039727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.639727 (E_RNA) where: Base-Base interactions energy: -855.434 where: short stacking energy: -344.022 Base-Backbone interact. energy: -1.172 local terms energy: -329.033631 where: bonds (distance) C4'-P energy: -52.013 bonds (distance) P-C4' energy: -52.257 flat angles C4'-P-C4' energy: -77.834 flat angles P-C4'-P energy: -50.900 tors. eta vs tors. theta energy: -96.029 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -1460.537006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.537006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.937006 (E_RNA) where: Base-Base interactions energy: -847.605 where: short stacking energy: -338.578 Base-Backbone interact. energy: -0.130 local terms energy: -357.202139 where: bonds (distance) C4'-P energy: -65.598 bonds (distance) P-C4' energy: -62.618 flat angles C4'-P-C4' energy: -73.574 flat angles P-C4'-P energy: -52.031 tors. eta vs tors. theta energy: -103.381 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -1412.804531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.804531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.404531 (E_RNA) where: Base-Base interactions energy: -821.383 where: short stacking energy: -336.826 Base-Backbone interact. energy: -1.320 local terms energy: -332.701405 where: bonds (distance) C4'-P energy: -56.550 bonds (distance) P-C4' energy: -62.428 flat angles C4'-P-C4' energy: -74.295 flat angles P-C4'-P energy: -38.321 tors. eta vs tors. theta energy: -101.108 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -1394.074323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.074323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.674323 (E_RNA) where: Base-Base interactions energy: -810.163 where: short stacking energy: -342.052 Base-Backbone interact. energy: 3.045 local terms energy: -338.555710 where: bonds (distance) C4'-P energy: -56.226 bonds (distance) P-C4' energy: -59.987 flat angles C4'-P-C4' energy: -75.258 flat angles P-C4'-P energy: -45.588 tors. eta vs tors. theta energy: -101.496 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -1404.638572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.638572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.238572 (E_RNA) where: Base-Base interactions energy: -815.201 where: short stacking energy: -339.666 Base-Backbone interact. energy: -0.250 local terms energy: -340.787490 where: bonds (distance) C4'-P energy: -70.562 bonds (distance) P-C4' energy: -56.987 flat angles C4'-P-C4' energy: -72.223 flat angles P-C4'-P energy: -38.771 tors. eta vs tors. theta energy: -102.245 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -1273.649374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.649374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.049374 (E_RNA) where: Base-Base interactions energy: -733.182 where: short stacking energy: -304.568 Base-Backbone interact. energy: -0.550 local terms energy: -293.317628 where: bonds (distance) C4'-P energy: -68.027 bonds (distance) P-C4' energy: -43.508 flat angles C4'-P-C4' energy: -52.917 flat angles P-C4'-P energy: -42.841 tors. eta vs tors. theta energy: -86.025 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -1297.769742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.769742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.969742 (E_RNA) where: Base-Base interactions energy: -733.049 where: short stacking energy: -300.454 Base-Backbone interact. energy: 3.174 local terms energy: -314.094579 where: bonds (distance) C4'-P energy: -51.070 bonds (distance) P-C4' energy: -61.873 flat angles C4'-P-C4' energy: -71.946 flat angles P-C4'-P energy: -45.435 tors. eta vs tors. theta energy: -83.771 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -1253.355302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.355302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.155302 (E_RNA) where: Base-Base interactions energy: -709.046 where: short stacking energy: -286.455 Base-Backbone interact. energy: -1.047 local terms energy: -293.062283 where: bonds (distance) C4'-P energy: -57.894 bonds (distance) P-C4' energy: -43.421 flat angles C4'-P-C4' energy: -63.610 flat angles P-C4'-P energy: -49.695 tors. eta vs tors. theta energy: -78.442 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1532.045725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.045725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.845725 (E_RNA) where: Base-Base interactions energy: -904.067 where: short stacking energy: -376.177 Base-Backbone interact. energy: -1.271 local terms energy: -367.507412 where: bonds (distance) C4'-P energy: -59.909 bonds (distance) P-C4' energy: -67.692 flat angles C4'-P-C4' energy: -77.953 flat angles P-C4'-P energy: -53.907 tors. eta vs tors. theta energy: -108.047 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1490.916972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.916972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.516972 (E_RNA) where: Base-Base interactions energy: -861.980 where: short stacking energy: -344.966 Base-Backbone interact. energy: -2.675 local terms energy: -368.861943 where: bonds (distance) C4'-P energy: -67.736 bonds (distance) P-C4' energy: -64.603 flat angles C4'-P-C4' energy: -84.187 flat angles P-C4'-P energy: -52.873 tors. eta vs tors. theta energy: -99.463 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -1473.065737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.065737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.465737 (E_RNA) where: Base-Base interactions energy: -856.344 where: short stacking energy: -358.161 Base-Backbone interact. energy: 0.567 local terms energy: -361.688776 where: bonds (distance) C4'-P energy: -56.934 bonds (distance) P-C4' energy: -57.460 flat angles C4'-P-C4' energy: -78.604 flat angles P-C4'-P energy: -57.465 tors. eta vs tors. theta energy: -111.224 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -1467.549250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.549250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.149250 (E_RNA) where: Base-Base interactions energy: -832.111 where: short stacking energy: -344.644 Base-Backbone interact. energy: -0.956 local terms energy: -377.082284 where: bonds (distance) C4'-P energy: -62.174 bonds (distance) P-C4' energy: -68.692 flat angles C4'-P-C4' energy: -81.755 flat angles P-C4'-P energy: -54.767 tors. eta vs tors. theta energy: -109.694 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -1427.514983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.514983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.714983 (E_RNA) where: Base-Base interactions energy: -847.618 where: short stacking energy: -345.701 Base-Backbone interact. energy: 0.116 local terms energy: -326.212711 where: bonds (distance) C4'-P energy: -52.492 bonds (distance) P-C4' energy: -54.392 flat angles C4'-P-C4' energy: -75.218 flat angles P-C4'-P energy: -41.875 tors. eta vs tors. theta energy: -102.236 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -1394.450384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.450384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.050384 (E_RNA) where: Base-Base interactions energy: -813.095 where: short stacking energy: -315.377 Base-Backbone interact. energy: 0.128 local terms energy: -324.083292 where: bonds (distance) C4'-P energy: -57.471 bonds (distance) P-C4' energy: -54.888 flat angles C4'-P-C4' energy: -69.761 flat angles P-C4'-P energy: -48.838 tors. eta vs tors. theta energy: -93.125 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -1360.897340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.897340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.497340 (E_RNA) where: Base-Base interactions energy: -762.871 where: short stacking energy: -316.222 Base-Backbone interact. energy: -0.401 local terms energy: -340.225886 where: bonds (distance) C4'-P energy: -65.357 bonds (distance) P-C4' energy: -56.139 flat angles C4'-P-C4' energy: -68.773 flat angles P-C4'-P energy: -51.091 tors. eta vs tors. theta energy: -98.866 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -1309.112342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.112342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.312342 (E_RNA) where: Base-Base interactions energy: -747.839 where: short stacking energy: -301.660 Base-Backbone interact. energy: -0.938 local terms energy: -306.535327 where: bonds (distance) C4'-P energy: -51.009 bonds (distance) P-C4' energy: -47.784 flat angles C4'-P-C4' energy: -65.824 flat angles P-C4'-P energy: -46.777 tors. eta vs tors. theta energy: -95.141 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -1249.277789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.277789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.477789 (E_RNA) where: Base-Base interactions energy: -728.462 where: short stacking energy: -285.015 Base-Backbone interact. energy: 0.810 local terms energy: -267.826124 where: bonds (distance) C4'-P energy: -46.315 bonds (distance) P-C4' energy: -41.720 flat angles C4'-P-C4' energy: -67.962 flat angles P-C4'-P energy: -36.368 tors. eta vs tors. theta energy: -75.461 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -1259.312593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.312593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.712593 (E_RNA) where: Base-Base interactions energy: -728.173 where: short stacking energy: -292.286 Base-Backbone interact. energy: 2.201 local terms energy: -277.740391 where: bonds (distance) C4'-P energy: -61.681 bonds (distance) P-C4' energy: -41.758 flat angles C4'-P-C4' energy: -54.689 flat angles P-C4'-P energy: -34.965 tors. eta vs tors. theta energy: -84.647 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1537.405005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.405005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.005005 (E_RNA) where: Base-Base interactions energy: -901.440 where: short stacking energy: -366.189 Base-Backbone interact. energy: -0.398 local terms energy: -378.166837 where: bonds (distance) C4'-P energy: -68.793 bonds (distance) P-C4' energy: -71.107 flat angles C4'-P-C4' energy: -81.663 flat angles P-C4'-P energy: -42.307 tors. eta vs tors. theta energy: -114.297 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1504.861500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.861500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.461500 (E_RNA) where: Base-Base interactions energy: -883.822 where: short stacking energy: -356.845 Base-Backbone interact. energy: -1.093 local terms energy: -362.545884 where: bonds (distance) C4'-P energy: -66.809 bonds (distance) P-C4' energy: -70.235 flat angles C4'-P-C4' energy: -74.546 flat angles P-C4'-P energy: -56.021 tors. eta vs tors. theta energy: -94.935 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -1472.008321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.008321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.808321 (E_RNA) where: Base-Base interactions energy: -859.674 where: short stacking energy: -361.407 Base-Backbone interact. energy: -2.216 local terms energy: -359.918745 where: bonds (distance) C4'-P energy: -56.776 bonds (distance) P-C4' energy: -68.019 flat angles C4'-P-C4' energy: -79.633 flat angles P-C4'-P energy: -48.492 tors. eta vs tors. theta energy: -106.999 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -1444.952819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.952819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.352819 (E_RNA) where: Base-Base interactions energy: -853.003 where: short stacking energy: -363.915 Base-Backbone interact. energy: -0.122 local terms energy: -336.228112 where: bonds (distance) C4'-P energy: -56.924 bonds (distance) P-C4' energy: -64.963 flat angles C4'-P-C4' energy: -76.786 flat angles P-C4'-P energy: -35.096 tors. eta vs tors. theta energy: -102.459 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -1442.716154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.716154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.916154 (E_RNA) where: Base-Base interactions energy: -840.504 where: short stacking energy: -327.321 Base-Backbone interact. energy: 0.743 local terms energy: -349.155034 where: bonds (distance) C4'-P energy: -60.270 bonds (distance) P-C4' energy: -66.513 flat angles C4'-P-C4' energy: -78.555 flat angles P-C4'-P energy: -41.156 tors. eta vs tors. theta energy: -102.661 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -1401.760497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.760497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.560497 (E_RNA) where: Base-Base interactions energy: -798.682 where: short stacking energy: -322.437 Base-Backbone interact. energy: -0.541 local terms energy: -343.337160 where: bonds (distance) C4'-P energy: -50.536 bonds (distance) P-C4' energy: -67.378 flat angles C4'-P-C4' energy: -74.529 flat angles P-C4'-P energy: -48.735 tors. eta vs tors. theta energy: -102.159 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -1355.133561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.133561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.333561 (E_RNA) where: Base-Base interactions energy: -774.813 where: short stacking energy: -329.467 Base-Backbone interact. energy: 1.045 local terms energy: -327.565852 where: bonds (distance) C4'-P energy: -61.100 bonds (distance) P-C4' energy: -59.075 flat angles C4'-P-C4' energy: -70.580 flat angles P-C4'-P energy: -42.687 tors. eta vs tors. theta energy: -94.124 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -1302.119097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.119097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.719097 (E_RNA) where: Base-Base interactions energy: -731.427 where: short stacking energy: -296.846 Base-Backbone interact. energy: -1.424 local terms energy: -311.868364 where: bonds (distance) C4'-P energy: -56.705 bonds (distance) P-C4' energy: -53.669 flat angles C4'-P-C4' energy: -65.294 flat angles P-C4'-P energy: -40.165 tors. eta vs tors. theta energy: -96.035 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -1278.661633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.661633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.861633 (E_RNA) where: Base-Base interactions energy: -731.550 where: short stacking energy: -291.027 Base-Backbone interact. energy: -0.825 local terms energy: -301.486135 where: bonds (distance) C4'-P energy: -51.284 bonds (distance) P-C4' energy: -59.618 flat angles C4'-P-C4' energy: -60.690 flat angles P-C4'-P energy: -40.143 tors. eta vs tors. theta energy: -89.750 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -1240.649405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.649405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.649405 (E_RNA) where: Base-Base interactions energy: -706.339 where: short stacking energy: -272.982 Base-Backbone interact. energy: 1.741 local terms energy: -284.051300 where: bonds (distance) C4'-P energy: -51.537 bonds (distance) P-C4' energy: -57.564 flat angles C4'-P-C4' energy: -69.210 flat angles P-C4'-P energy: -32.973 tors. eta vs tors. theta energy: -72.767 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1519.149476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.149476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.749476 (E_RNA) where: Base-Base interactions energy: -870.863 where: short stacking energy: -357.199 Base-Backbone interact. energy: 1.667 local terms energy: -392.553432 where: bonds (distance) C4'-P energy: -66.193 bonds (distance) P-C4' energy: -74.306 flat angles C4'-P-C4' energy: -81.974 flat angles P-C4'-P energy: -58.450 tors. eta vs tors. theta energy: -111.631 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1498.172696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.172696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.972696 (E_RNA) where: Base-Base interactions energy: -888.850 where: short stacking energy: -352.028 Base-Backbone interact. energy: -0.384 local terms energy: -358.738910 where: bonds (distance) C4'-P energy: -67.641 bonds (distance) P-C4' energy: -66.842 flat angles C4'-P-C4' energy: -72.794 flat angles P-C4'-P energy: -45.805 tors. eta vs tors. theta energy: -105.657 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -1465.924092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.924092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.924092 (E_RNA) where: Base-Base interactions energy: -849.990 where: short stacking energy: -344.081 Base-Backbone interact. energy: -0.575 local terms energy: -363.359136 where: bonds (distance) C4'-P energy: -56.898 bonds (distance) P-C4' energy: -68.428 flat angles C4'-P-C4' energy: -77.644 flat angles P-C4'-P energy: -52.279 tors. eta vs tors. theta energy: -108.111 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -1443.722961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.722961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.522961 (E_RNA) where: Base-Base interactions energy: -833.683 where: short stacking energy: -336.819 Base-Backbone interact. energy: 0.420 local terms energy: -360.259395 where: bonds (distance) C4'-P energy: -63.386 bonds (distance) P-C4' energy: -63.553 flat angles C4'-P-C4' energy: -76.417 flat angles P-C4'-P energy: -54.730 tors. eta vs tors. theta energy: -102.173 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -1414.286875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.286875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.686875 (E_RNA) where: Base-Base interactions energy: -826.649 where: short stacking energy: -333.738 Base-Backbone interact. energy: 0.392 local terms energy: -332.429781 where: bonds (distance) C4'-P energy: -64.523 bonds (distance) P-C4' energy: -50.040 flat angles C4'-P-C4' energy: -72.691 flat angles P-C4'-P energy: -46.758 tors. eta vs tors. theta energy: -98.418 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -1372.900770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.900770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.500770 (E_RNA) where: Base-Base interactions energy: -787.409 where: short stacking energy: -331.998 Base-Backbone interact. energy: -2.889 local terms energy: -325.203368 where: bonds (distance) C4'-P energy: -61.315 bonds (distance) P-C4' energy: -56.787 flat angles C4'-P-C4' energy: -72.119 flat angles P-C4'-P energy: -38.004 tors. eta vs tors. theta energy: -96.979 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -1336.869862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.869862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.469862 (E_RNA) where: Base-Base interactions energy: -753.692 where: short stacking energy: -315.130 Base-Backbone interact. energy: 2.543 local terms energy: -328.320587 where: bonds (distance) C4'-P energy: -56.436 bonds (distance) P-C4' energy: -55.479 flat angles C4'-P-C4' energy: -71.594 flat angles P-C4'-P energy: -46.504 tors. eta vs tors. theta energy: -98.306 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -1328.579513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.579513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.779513 (E_RNA) where: Base-Base interactions energy: -762.639 where: short stacking energy: -321.000 Base-Backbone interact. energy: -0.394 local terms energy: -311.746989 where: bonds (distance) C4'-P energy: -64.344 bonds (distance) P-C4' energy: -52.004 flat angles C4'-P-C4' energy: -62.805 flat angles P-C4'-P energy: -34.723 tors. eta vs tors. theta energy: -97.870 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -1301.870060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.870060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.670060 (E_RNA) where: Base-Base interactions energy: -714.564 where: short stacking energy: -292.445 Base-Backbone interact. energy: -0.999 local terms energy: -336.106696 where: bonds (distance) C4'-P energy: -69.937 bonds (distance) P-C4' energy: -58.769 flat angles C4'-P-C4' energy: -70.064 flat angles P-C4'-P energy: -47.170 tors. eta vs tors. theta energy: -90.166 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -1213.994796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.994796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.794796 (E_RNA) where: Base-Base interactions energy: -690.956 where: short stacking energy: -265.720 Base-Backbone interact. energy: 1.448 local terms energy: -274.286775 where: bonds (distance) C4'-P energy: -44.938 bonds (distance) P-C4' energy: -66.482 flat angles C4'-P-C4' energy: -54.327 flat angles P-C4'-P energy: -30.802 tors. eta vs tors. theta energy: -77.737 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1503.793939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.793939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.993939 (E_RNA) where: Base-Base interactions energy: -877.216 where: short stacking energy: -376.217 Base-Backbone interact. energy: 0.500 local terms energy: -373.277937 where: bonds (distance) C4'-P energy: -62.207 bonds (distance) P-C4' energy: -64.201 flat angles C4'-P-C4' energy: -82.796 flat angles P-C4'-P energy: -53.624 tors. eta vs tors. theta energy: -110.450 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1503.752331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.752331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.152331 (E_RNA) where: Base-Base interactions energy: -870.927 where: short stacking energy: -361.164 Base-Backbone interact. energy: -0.247 local terms energy: -376.978773 where: bonds (distance) C4'-P energy: -71.367 bonds (distance) P-C4' energy: -62.671 flat angles C4'-P-C4' energy: -83.894 flat angles P-C4'-P energy: -50.782 tors. eta vs tors. theta energy: -108.265 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -1468.060423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.060423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.660423 (E_RNA) where: Base-Base interactions energy: -839.599 where: short stacking energy: -360.320 Base-Backbone interact. energy: 2.396 local terms energy: -373.457305 where: bonds (distance) C4'-P energy: -69.752 bonds (distance) P-C4' energy: -63.867 flat angles C4'-P-C4' energy: -72.695 flat angles P-C4'-P energy: -56.498 tors. eta vs tors. theta energy: -110.645 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -1429.377028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.377028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.577028 (E_RNA) where: Base-Base interactions energy: -814.411 where: short stacking energy: -339.706 Base-Backbone interact. energy: -0.538 local terms energy: -360.627614 where: bonds (distance) C4'-P energy: -71.930 bonds (distance) P-C4' energy: -66.022 flat angles C4'-P-C4' energy: -77.818 flat angles P-C4'-P energy: -51.635 tors. eta vs tors. theta energy: -93.222 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -1423.547797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.547797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.147797 (E_RNA) where: Base-Base interactions energy: -814.272 where: short stacking energy: -328.596 Base-Backbone interact. energy: 1.055 local terms energy: -352.931062 where: bonds (distance) C4'-P energy: -59.682 bonds (distance) P-C4' energy: -59.446 flat angles C4'-P-C4' energy: -81.970 flat angles P-C4'-P energy: -47.071 tors. eta vs tors. theta energy: -104.761 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -1365.133225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.133225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.733225 (E_RNA) where: Base-Base interactions energy: -781.950 where: short stacking energy: -331.964 Base-Backbone interact. energy: 0.388 local terms energy: -326.171250 where: bonds (distance) C4'-P energy: -45.833 bonds (distance) P-C4' energy: -48.243 flat angles C4'-P-C4' energy: -71.534 flat angles P-C4'-P energy: -56.986 tors. eta vs tors. theta energy: -103.575 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -1338.348541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.348541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.748541 (E_RNA) where: Base-Base interactions energy: -774.248 where: short stacking energy: -319.065 Base-Backbone interact. energy: 1.514 local terms energy: -310.014790 where: bonds (distance) C4'-P energy: -53.911 bonds (distance) P-C4' energy: -49.506 flat angles C4'-P-C4' energy: -70.530 flat angles P-C4'-P energy: -41.147 tors. eta vs tors. theta energy: -94.921 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -1317.953306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.953306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.953306 (E_RNA) where: Base-Base interactions energy: -751.947 where: short stacking energy: -298.129 Base-Backbone interact. energy: -0.415 local terms energy: -322.591443 where: bonds (distance) C4'-P energy: -70.869 bonds (distance) P-C4' energy: -66.350 flat angles C4'-P-C4' energy: -65.293 flat angles P-C4'-P energy: -31.762 tors. eta vs tors. theta energy: -88.318 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -1275.706599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.706599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.506599 (E_RNA) where: Base-Base interactions energy: -746.546 where: short stacking energy: -301.761 Base-Backbone interact. energy: 1.109 local terms energy: -280.069604 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -41.571 flat angles C4'-P-C4' energy: -65.555 flat angles P-C4'-P energy: -41.715 tors. eta vs tors. theta energy: -85.431 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -1205.524726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.524726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.924726 (E_RNA) where: Base-Base interactions energy: -681.400 where: short stacking energy: -260.519 Base-Backbone interact. energy: 1.217 local terms energy: -269.741266 where: bonds (distance) C4'-P energy: -47.564 bonds (distance) P-C4' energy: -65.101 flat angles C4'-P-C4' energy: -54.046 flat angles P-C4'-P energy: -43.428 tors. eta vs tors. theta energy: -59.603 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1511.961360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.961360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.761360 (E_RNA) where: Base-Base interactions energy: -878.465 where: short stacking energy: -365.004 Base-Backbone interact. energy: -1.024 local terms energy: -373.271976 where: bonds (distance) C4'-P energy: -52.706 bonds (distance) P-C4' energy: -67.292 flat angles C4'-P-C4' energy: -78.692 flat angles P-C4'-P energy: -56.516 tors. eta vs tors. theta energy: -118.067 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1512.206833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.206833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.606833 (E_RNA) where: Base-Base interactions energy: -880.988 where: short stacking energy: -364.327 Base-Backbone interact. energy: -2.009 local terms energy: -373.609640 where: bonds (distance) C4'-P energy: -67.467 bonds (distance) P-C4' energy: -66.385 flat angles C4'-P-C4' energy: -73.285 flat angles P-C4'-P energy: -53.998 tors. eta vs tors. theta energy: -112.474 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -1491.718961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.718961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.318961 (E_RNA) where: Base-Base interactions energy: -871.491 where: short stacking energy: -351.710 Base-Backbone interact. energy: -1.630 local terms energy: -361.197050 where: bonds (distance) C4'-P energy: -56.285 bonds (distance) P-C4' energy: -67.389 flat angles C4'-P-C4' energy: -77.337 flat angles P-C4'-P energy: -53.393 tors. eta vs tors. theta energy: -106.793 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -1464.329304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.329304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.129304 (E_RNA) where: Base-Base interactions energy: -850.868 where: short stacking energy: -352.016 Base-Backbone interact. energy: -0.825 local terms energy: -353.436982 where: bonds (distance) C4'-P energy: -50.351 bonds (distance) P-C4' energy: -72.701 flat angles C4'-P-C4' energy: -73.690 flat angles P-C4'-P energy: -45.724 tors. eta vs tors. theta energy: -110.971 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -1397.153017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.153017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.553017 (E_RNA) where: Base-Base interactions energy: -809.861 where: short stacking energy: -324.631 Base-Backbone interact. energy: -0.435 local terms energy: -331.256594 where: bonds (distance) C4'-P energy: -51.340 bonds (distance) P-C4' energy: -68.301 flat angles C4'-P-C4' energy: -62.892 flat angles P-C4'-P energy: -46.823 tors. eta vs tors. theta energy: -101.901 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -1380.593644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.593644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.393644 (E_RNA) where: Base-Base interactions energy: -808.452 where: short stacking energy: -336.789 Base-Backbone interact. energy: 0.676 local terms energy: -322.617543 where: bonds (distance) C4'-P energy: -56.473 bonds (distance) P-C4' energy: -49.583 flat angles C4'-P-C4' energy: -74.606 flat angles P-C4'-P energy: -46.064 tors. eta vs tors. theta energy: -95.892 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -1332.354708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.354708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.954708 (E_RNA) where: Base-Base interactions energy: -769.593 where: short stacking energy: -321.158 Base-Backbone interact. energy: -1.318 local terms energy: -313.044020 where: bonds (distance) C4'-P energy: -53.641 bonds (distance) P-C4' energy: -59.147 flat angles C4'-P-C4' energy: -68.284 flat angles P-C4'-P energy: -45.625 tors. eta vs tors. theta energy: -86.348 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -1314.874169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.874169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.874169 (E_RNA) where: Base-Base interactions energy: -746.836 where: short stacking energy: -303.900 Base-Backbone interact. energy: -0.931 local terms energy: -324.107673 where: bonds (distance) C4'-P energy: -65.504 bonds (distance) P-C4' energy: -63.869 flat angles C4'-P-C4' energy: -64.150 flat angles P-C4'-P energy: -42.102 tors. eta vs tors. theta energy: -88.483 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -1270.387093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.387093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.787093 (E_RNA) where: Base-Base interactions energy: -738.665 where: short stacking energy: -284.546 Base-Backbone interact. energy: 0.060 local terms energy: -285.182172 where: bonds (distance) C4'-P energy: -52.295 bonds (distance) P-C4' energy: -49.029 flat angles C4'-P-C4' energy: -55.992 flat angles P-C4'-P energy: -39.437 tors. eta vs tors. theta energy: -88.428 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -1237.608943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.608943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.808943 (E_RNA) where: Base-Base interactions energy: -722.474 where: short stacking energy: -287.435 Base-Backbone interact. energy: -0.232 local terms energy: -270.103587 where: bonds (distance) C4'-P energy: -40.908 bonds (distance) P-C4' energy: -44.081 flat angles C4'-P-C4' energy: -61.223 flat angles P-C4'-P energy: -41.410 tors. eta vs tors. theta energy: -82.482 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1505.951465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.951465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.151465 (E_RNA) where: Base-Base interactions energy: -888.774 where: short stacking energy: -364.968 Base-Backbone interact. energy: 0.356 local terms energy: -363.733182 where: bonds (distance) C4'-P energy: -62.884 bonds (distance) P-C4' energy: -63.746 flat angles C4'-P-C4' energy: -73.380 flat angles P-C4'-P energy: -52.499 tors. eta vs tors. theta energy: -111.224 Dist. restrs. and SS energy: -253.800 (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: 5 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -1498.939461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.939461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.739461 (E_RNA) where: Base-Base interactions energy: -870.477 where: short stacking energy: -359.067 Base-Backbone interact. energy: -1.440 local terms energy: -367.822704 where: bonds (distance) C4'-P energy: -60.594 bonds (distance) P-C4' energy: -72.600 flat angles C4'-P-C4' energy: -78.186 flat angles P-C4'-P energy: -47.708 tors. eta vs tors. theta energy: -108.734 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -1490.288651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.288651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.888651 (E_RNA) where: Base-Base interactions energy: -881.905 where: short stacking energy: -358.139 Base-Backbone interact. energy: -0.620 local terms energy: -350.364203 where: bonds (distance) C4'-P energy: -58.053 bonds (distance) P-C4' energy: -60.787 flat angles C4'-P-C4' energy: -73.277 flat angles P-C4'-P energy: -52.172 tors. eta vs tors. theta energy: -106.075 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -1447.525045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.525045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.325045 (E_RNA) where: Base-Base interactions energy: -837.130 where: short stacking energy: -332.717 Base-Backbone interact. energy: 2.620 local terms energy: -353.815170 where: bonds (distance) C4'-P energy: -56.956 bonds (distance) P-C4' energy: -63.311 flat angles C4'-P-C4' energy: -79.687 flat angles P-C4'-P energy: -48.403 tors. eta vs tors. theta energy: -105.458 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -1404.557236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.557236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.557236 (E_RNA) where: Base-Base interactions energy: -809.677 where: short stacking energy: -340.477 Base-Backbone interact. energy: -1.799 local terms energy: -341.080631 where: bonds (distance) C4'-P energy: -50.724 bonds (distance) P-C4' energy: -64.371 flat angles C4'-P-C4' energy: -79.259 flat angles P-C4'-P energy: -49.916 tors. eta vs tors. theta energy: -96.811 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -1383.339094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.339094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.139094 (E_RNA) where: Base-Base interactions energy: -797.223 where: short stacking energy: -321.714 Base-Backbone interact. energy: -0.994 local terms energy: -334.922374 where: bonds (distance) C4'-P energy: -54.605 bonds (distance) P-C4' energy: -58.569 flat angles C4'-P-C4' energy: -71.204 flat angles P-C4'-P energy: -52.101 tors. eta vs tors. theta energy: -98.443 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -1350.527271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.527271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.327271 (E_RNA) where: Base-Base interactions energy: -772.462 where: short stacking energy: -317.362 Base-Backbone interact. energy: -1.640 local terms energy: -326.225191 where: bonds (distance) C4'-P energy: -60.424 bonds (distance) P-C4' energy: -55.019 flat angles C4'-P-C4' energy: -73.335 flat angles P-C4'-P energy: -44.676 tors. eta vs tors. theta energy: -92.771 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -1300.582784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.582784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.582784 (E_RNA) where: Base-Base interactions energy: -745.403 where: short stacking energy: -314.474 Base-Backbone interact. energy: 3.564 local terms energy: -315.743880 where: bonds (distance) C4'-P energy: -55.541 bonds (distance) P-C4' energy: -60.041 flat angles C4'-P-C4' energy: -71.133 flat angles P-C4'-P energy: -46.052 tors. eta vs tors. theta energy: -82.977 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -1240.244176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.244176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.844176 (E_RNA) where: Base-Base interactions energy: -702.099 where: short stacking energy: -297.336 Base-Backbone interact. energy: 1.686 local terms energy: -291.431020 where: bonds (distance) C4'-P energy: -50.810 bonds (distance) P-C4' energy: -51.793 flat angles C4'-P-C4' energy: -58.702 flat angles P-C4'-P energy: -47.520 tors. eta vs tors. theta energy: -82.607 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -1255.528062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.528062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.928062 (E_RNA) where: Base-Base interactions energy: -704.193 where: short stacking energy: -295.762 Base-Backbone interact. energy: -0.224 local terms energy: -295.510661 where: bonds (distance) C4'-P energy: -53.802 bonds (distance) P-C4' energy: -48.907 flat angles C4'-P-C4' energy: -61.580 flat angles P-C4'-P energy: -42.432 tors. eta vs tors. theta energy: -88.790 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1536.221298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.221298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.821298 (E_RNA) where: Base-Base interactions energy: -887.294 where: short stacking energy: -360.495 Base-Backbone interact. energy: -1.609 local terms energy: -389.917664 where: bonds (distance) C4'-P energy: -60.842 bonds (distance) P-C4' energy: -76.124 flat angles C4'-P-C4' energy: -76.938 flat angles P-C4'-P energy: -65.274 tors. eta vs tors. theta energy: -110.740 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -1504.197198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.197198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.997198 (E_RNA) where: Base-Base interactions energy: -887.941 where: short stacking energy: -364.908 Base-Backbone interact. energy: 0.628 local terms energy: -366.683891 where: bonds (distance) C4'-P energy: -55.342 bonds (distance) P-C4' energy: -68.975 flat angles C4'-P-C4' energy: -82.538 flat angles P-C4'-P energy: -50.174 tors. eta vs tors. theta energy: -109.655 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -1467.010067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.010067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.610067 (E_RNA) where: Base-Base interactions energy: -849.655 where: short stacking energy: -349.590 Base-Backbone interact. energy: -0.197 local terms energy: -359.758512 where: bonds (distance) C4'-P energy: -64.655 bonds (distance) P-C4' energy: -65.569 flat angles C4'-P-C4' energy: -78.202 flat angles P-C4'-P energy: -46.612 tors. eta vs tors. theta energy: -104.721 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -1461.411058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.411058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.211058 (E_RNA) where: Base-Base interactions energy: -858.987 where: short stacking energy: -348.544 Base-Backbone interact. energy: -1.322 local terms energy: -350.902170 where: bonds (distance) C4'-P energy: -67.207 bonds (distance) P-C4' energy: -46.962 flat angles C4'-P-C4' energy: -80.215 flat angles P-C4'-P energy: -49.938 tors. eta vs tors. theta energy: -106.579 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -1410.756261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.756261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.956261 (E_RNA) where: Base-Base interactions energy: -818.734 where: short stacking energy: -337.666 Base-Backbone interact. energy: -0.665 local terms energy: -337.557798 where: bonds (distance) C4'-P energy: -69.029 bonds (distance) P-C4' energy: -58.093 flat angles C4'-P-C4' energy: -69.485 flat angles P-C4'-P energy: -43.851 tors. eta vs tors. theta energy: -97.100 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -1382.181665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.181665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.181665 (E_RNA) where: Base-Base interactions energy: -813.650 where: short stacking energy: -323.499 Base-Backbone interact. energy: -2.692 local terms energy: -313.839601 where: bonds (distance) C4'-P energy: -59.520 bonds (distance) P-C4' energy: -51.507 flat angles C4'-P-C4' energy: -63.613 flat angles P-C4'-P energy: -44.425 tors. eta vs tors. theta energy: -94.775 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -1345.942042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.942042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.342042 (E_RNA) where: Base-Base interactions energy: -760.651 where: short stacking energy: -310.805 Base-Backbone interact. energy: 0.006 local terms energy: -329.696659 where: bonds (distance) C4'-P energy: -58.331 bonds (distance) P-C4' energy: -61.613 flat angles C4'-P-C4' energy: -69.737 flat angles P-C4'-P energy: -46.509 tors. eta vs tors. theta energy: -93.506 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -1322.056607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.056607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.656607 (E_RNA) where: Base-Base interactions energy: -755.507 where: short stacking energy: -293.814 Base-Backbone interact. energy: -1.245 local terms energy: -307.905011 where: bonds (distance) C4'-P energy: -50.772 bonds (distance) P-C4' energy: -63.030 flat angles C4'-P-C4' energy: -69.982 flat angles P-C4'-P energy: -43.084 tors. eta vs tors. theta energy: -81.036 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -1237.723289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.723289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.523289 (E_RNA) where: Base-Base interactions energy: -703.042 where: short stacking energy: -283.334 Base-Backbone interact. energy: -1.247 local terms energy: -283.234398 where: bonds (distance) C4'-P energy: -45.177 bonds (distance) P-C4' energy: -56.023 flat angles C4'-P-C4' energy: -61.692 flat angles P-C4'-P energy: -46.473 tors. eta vs tors. theta energy: -73.869 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -1262.363763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.363763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.963763 (E_RNA) where: Base-Base interactions energy: -721.845 where: short stacking energy: -270.527 Base-Backbone interact. energy: 2.085 local terms energy: -294.203636 where: bonds (distance) C4'-P energy: -62.535 bonds (distance) P-C4' energy: -50.396 flat angles C4'-P-C4' energy: -63.982 flat angles P-C4'-P energy: -38.203 tors. eta vs tors. theta energy: -79.086 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1526.591433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.591433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.391433 (E_RNA) where: Base-Base interactions energy: -906.730 where: short stacking energy: -370.777 Base-Backbone interact. energy: -0.521 local terms energy: -360.140512 where: bonds (distance) C4'-P energy: -62.639 bonds (distance) P-C4' energy: -60.476 flat angles C4'-P-C4' energy: -69.118 flat angles P-C4'-P energy: -54.628 tors. eta vs tors. theta energy: -113.280 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1507.930611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.930611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.530611 (E_RNA) where: Base-Base interactions energy: -873.351 where: short stacking energy: -360.565 Base-Backbone interact. energy: -2.102 local terms energy: -375.078005 where: bonds (distance) C4'-P energy: -71.418 bonds (distance) P-C4' energy: -69.784 flat angles C4'-P-C4' energy: -79.354 flat angles P-C4'-P energy: -48.847 tors. eta vs tors. theta energy: -105.675 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -1459.835304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.835304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.035304 (E_RNA) where: Base-Base interactions energy: -844.585 where: short stacking energy: -351.631 Base-Backbone interact. energy: -0.915 local terms energy: -360.534876 where: bonds (distance) C4'-P energy: -56.526 bonds (distance) P-C4' energy: -61.830 flat angles C4'-P-C4' energy: -79.528 flat angles P-C4'-P energy: -51.219 tors. eta vs tors. theta energy: -111.432 Dist. restrs. and SS energy: -253.800 (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: 5 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -1439.037105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.037105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.437105 (E_RNA) where: Base-Base interactions energy: -827.422 where: short stacking energy: -334.526 Base-Backbone interact. energy: -0.252 local terms energy: -355.763010 where: bonds (distance) C4'-P energy: -61.566 bonds (distance) P-C4' energy: -64.536 flat angles C4'-P-C4' energy: -75.055 flat angles P-C4'-P energy: -50.448 tors. eta vs tors. theta energy: -104.158 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -1406.465724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.465724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.065724 (E_RNA) where: Base-Base interactions energy: -815.525 where: short stacking energy: -331.758 Base-Backbone interact. energy: -0.747 local terms energy: -332.793814 where: bonds (distance) C4'-P energy: -62.247 bonds (distance) P-C4' energy: -56.290 flat angles C4'-P-C4' energy: -72.472 flat angles P-C4'-P energy: -42.684 tors. eta vs tors. theta energy: -99.101 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -1367.055885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.055885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.855885 (E_RNA) where: Base-Base interactions energy: -788.233 where: short stacking energy: -337.748 Base-Backbone interact. energy: 1.786 local terms energy: -330.408233 where: bonds (distance) C4'-P energy: -46.188 bonds (distance) P-C4' energy: -59.026 flat angles C4'-P-C4' energy: -72.037 flat angles P-C4'-P energy: -48.501 tors. eta vs tors. theta energy: -104.656 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -1336.513124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.513124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.913124 (E_RNA) where: Base-Base interactions energy: -774.529 where: short stacking energy: -326.441 Base-Backbone interact. energy: -0.520 local terms energy: -305.864339 where: bonds (distance) C4'-P energy: -51.398 bonds (distance) P-C4' energy: -44.782 flat angles C4'-P-C4' energy: -70.605 flat angles P-C4'-P energy: -39.617 tors. eta vs tors. theta energy: -99.463 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -1316.808172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.808172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.208172 (E_RNA) where: Base-Base interactions energy: -740.687 where: short stacking energy: -282.106 Base-Backbone interact. energy: 2.541 local terms energy: -323.061477 where: bonds (distance) C4'-P energy: -49.579 bonds (distance) P-C4' energy: -62.990 flat angles C4'-P-C4' energy: -78.460 flat angles P-C4'-P energy: -39.355 tors. eta vs tors. theta energy: -92.678 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -1309.475893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.475893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.475893 (E_RNA) where: Base-Base interactions energy: -744.481 where: short stacking energy: -310.995 Base-Backbone interact. energy: 3.964 local terms energy: -316.958980 where: bonds (distance) C4'-P energy: -52.089 bonds (distance) P-C4' energy: -57.653 flat angles C4'-P-C4' energy: -75.521 flat angles P-C4'-P energy: -36.196 tors. eta vs tors. theta energy: -95.500 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -1234.122257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.122257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.522257 (E_RNA) where: Base-Base interactions energy: -702.390 where: short stacking energy: -274.847 Base-Backbone interact. energy: -0.701 local terms energy: -275.431774 where: bonds (distance) C4'-P energy: -48.340 bonds (distance) P-C4' energy: -52.925 flat angles C4'-P-C4' energy: -57.910 flat angles P-C4'-P energy: -36.500 tors. eta vs tors. theta energy: -79.757 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1537.586251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.586251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.386251 (E_RNA) where: Base-Base interactions energy: -913.101 where: short stacking energy: -361.428 Base-Backbone interact. energy: -1.295 local terms energy: -363.990689 where: bonds (distance) C4'-P energy: -63.361 bonds (distance) P-C4' energy: -71.546 flat angles C4'-P-C4' energy: -73.947 flat angles P-C4'-P energy: -51.559 tors. eta vs tors. theta energy: -103.577 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1490.963649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.963649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.763649 (E_RNA) where: Base-Base interactions energy: -861.667 where: short stacking energy: -350.339 Base-Backbone interact. energy: -1.949 local terms energy: -368.148147 where: bonds (distance) C4'-P energy: -71.141 bonds (distance) P-C4' energy: -66.374 flat angles C4'-P-C4' energy: -69.073 flat angles P-C4'-P energy: -46.741 tors. eta vs tors. theta energy: -114.819 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -1476.073728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.073728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.673728 (E_RNA) where: Base-Base interactions energy: -860.793 where: short stacking energy: -337.295 Base-Backbone interact. energy: -1.719 local terms energy: -356.161416 where: bonds (distance) C4'-P energy: -64.412 bonds (distance) P-C4' energy: -70.991 flat angles C4'-P-C4' energy: -72.287 flat angles P-C4'-P energy: -44.133 tors. eta vs tors. theta energy: -104.339 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -1424.948711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.948711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.748711 (E_RNA) where: Base-Base interactions energy: -818.101 where: short stacking energy: -333.096 Base-Backbone interact. energy: 2.777 local terms energy: -359.424393 where: bonds (distance) C4'-P energy: -61.947 bonds (distance) P-C4' energy: -66.878 flat angles C4'-P-C4' energy: -76.445 flat angles P-C4'-P energy: -50.485 tors. eta vs tors. theta energy: -103.669 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -1432.818367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.818367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.218367 (E_RNA) where: Base-Base interactions energy: -830.273 where: short stacking energy: -343.556 Base-Backbone interact. energy: -0.899 local terms energy: -346.046055 where: bonds (distance) C4'-P energy: -59.639 bonds (distance) P-C4' energy: -69.272 flat angles C4'-P-C4' energy: -72.195 flat angles P-C4'-P energy: -44.482 tors. eta vs tors. theta energy: -100.458 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -1357.059084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.059084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.459084 (E_RNA) where: Base-Base interactions energy: -796.102 where: short stacking energy: -321.040 Base-Backbone interact. energy: 3.607 local terms energy: -308.964464 where: bonds (distance) C4'-P energy: -52.613 bonds (distance) P-C4' energy: -46.436 flat angles C4'-P-C4' energy: -71.256 flat angles P-C4'-P energy: -48.568 tors. eta vs tors. theta energy: -90.093 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -1363.184998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.184998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.384998 (E_RNA) where: Base-Base interactions energy: -795.219 where: short stacking energy: -314.682 Base-Backbone interact. energy: -0.351 local terms energy: -313.814690 where: bonds (distance) C4'-P energy: -56.613 bonds (distance) P-C4' energy: -53.777 flat angles C4'-P-C4' energy: -74.563 flat angles P-C4'-P energy: -47.502 tors. eta vs tors. theta energy: -81.360 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -1331.076584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.076584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.876584 (E_RNA) where: Base-Base interactions energy: -759.713 where: short stacking energy: -318.305 Base-Backbone interact. energy: 1.823 local terms energy: -313.987077 where: bonds (distance) C4'-P energy: -52.005 bonds (distance) P-C4' energy: -53.120 flat angles C4'-P-C4' energy: -73.317 flat angles P-C4'-P energy: -44.363 tors. eta vs tors. theta energy: -91.182 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -1255.180514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.180514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.580514 (E_RNA) where: Base-Base interactions energy: -747.794 where: short stacking energy: -293.591 Base-Backbone interact. energy: 0.356 local terms energy: -261.142107 where: bonds (distance) C4'-P energy: -48.280 bonds (distance) P-C4' energy: -49.432 flat angles C4'-P-C4' energy: -46.926 flat angles P-C4'-P energy: -38.268 tors. eta vs tors. theta energy: -78.237 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -1226.171564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.171564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.171564 (E_RNA) where: Base-Base interactions energy: -703.860 where: short stacking energy: -278.100 Base-Backbone interact. energy: -0.327 local terms energy: -269.984746 where: bonds (distance) C4'-P energy: -56.174 bonds (distance) P-C4' energy: -50.596 flat angles C4'-P-C4' energy: -56.773 flat angles P-C4'-P energy: -31.153 tors. eta vs tors. theta energy: -75.289 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1528.034522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.034522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.234522 (E_RNA) where: Base-Base interactions energy: -905.356 where: short stacking energy: -360.618 Base-Backbone interact. energy: -0.275 local terms energy: -368.603766 where: bonds (distance) C4'-P energy: -65.422 bonds (distance) P-C4' energy: -71.597 flat angles C4'-P-C4' energy: -74.551 flat angles P-C4'-P energy: -51.675 tors. eta vs tors. theta energy: -105.359 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1499.549331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.549331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.549331 (E_RNA) where: Base-Base interactions energy: -862.379 where: short stacking energy: -362.153 Base-Backbone interact. energy: -0.536 local terms energy: -384.633901 where: bonds (distance) C4'-P energy: -75.318 bonds (distance) P-C4' energy: -68.816 flat angles C4'-P-C4' energy: -78.997 flat angles P-C4'-P energy: -45.858 tors. eta vs tors. theta energy: -115.645 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -1477.931327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.931327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.331327 (E_RNA) where: Base-Base interactions energy: -849.429 where: short stacking energy: -362.425 Base-Backbone interact. energy: -2.230 local terms energy: -370.671875 where: bonds (distance) C4'-P energy: -63.297 bonds (distance) P-C4' energy: -72.489 flat angles C4'-P-C4' energy: -76.338 flat angles P-C4'-P energy: -51.098 tors. eta vs tors. theta energy: -107.449 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -1423.836570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.836570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.236570 (E_RNA) where: Base-Base interactions energy: -831.533 where: short stacking energy: -347.321 Base-Backbone interact. energy: 0.549 local terms energy: -337.253200 where: bonds (distance) C4'-P energy: -60.590 bonds (distance) P-C4' energy: -55.081 flat angles C4'-P-C4' energy: -78.810 flat angles P-C4'-P energy: -43.101 tors. eta vs tors. theta energy: -99.670 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -1424.926340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.926340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.126340 (E_RNA) where: Base-Base interactions energy: -821.174 where: short stacking energy: -331.443 Base-Backbone interact. energy: -1.041 local terms energy: -348.911236 where: bonds (distance) C4'-P energy: -64.092 bonds (distance) P-C4' energy: -66.346 flat angles C4'-P-C4' energy: -72.846 flat angles P-C4'-P energy: -47.572 tors. eta vs tors. theta energy: -98.055 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -1359.459232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.459232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.659232 (E_RNA) where: Base-Base interactions energy: -783.333 where: short stacking energy: -307.768 Base-Backbone interact. energy: -0.373 local terms energy: -321.953136 where: bonds (distance) C4'-P energy: -61.065 bonds (distance) P-C4' energy: -53.550 flat angles C4'-P-C4' energy: -60.798 flat angles P-C4'-P energy: -55.297 tors. eta vs tors. theta energy: -91.243 Dist. restrs. and SS energy: -253.800 (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: 340 Temperature: 1.200000 Total energy: -1335.792338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.792338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.992338 (E_RNA) where: Base-Base interactions energy: -785.035 where: short stacking energy: -323.902 Base-Backbone interact. energy: -1.869 local terms energy: -295.088204 where: bonds (distance) C4'-P energy: -60.984 bonds (distance) P-C4' energy: -47.723 flat angles C4'-P-C4' energy: -61.879 flat angles P-C4'-P energy: -37.605 tors. eta vs tors. theta energy: -86.898 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -1346.856393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.856393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.056393 (E_RNA) where: Base-Base interactions energy: -777.081 where: short stacking energy: -302.311 Base-Backbone interact. energy: -0.978 local terms energy: -314.997354 where: bonds (distance) C4'-P energy: -56.101 bonds (distance) P-C4' energy: -60.043 flat angles C4'-P-C4' energy: -64.426 flat angles P-C4'-P energy: -40.640 tors. eta vs tors. theta energy: -93.787 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -1271.531774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.531774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.131774 (E_RNA) where: Base-Base interactions energy: -712.031 where: short stacking energy: -285.959 Base-Backbone interact. energy: -0.364 local terms energy: -310.736335 where: bonds (distance) C4'-P energy: -56.220 bonds (distance) P-C4' energy: -49.007 flat angles C4'-P-C4' energy: -65.784 flat angles P-C4'-P energy: -52.363 tors. eta vs tors. theta energy: -87.363 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -1215.018615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.018615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.818615 (E_RNA) where: Base-Base interactions energy: -704.095 where: short stacking energy: -275.699 Base-Backbone interact. energy: -2.926 local terms energy: -257.797772 where: bonds (distance) C4'-P energy: -50.791 bonds (distance) P-C4' energy: -39.182 flat angles C4'-P-C4' energy: -63.720 flat angles P-C4'-P energy: -29.216 tors. eta vs tors. theta energy: -74.888 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1523.113418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.113418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.913418 (E_RNA) where: Base-Base interactions energy: -875.008 where: short stacking energy: -355.557 Base-Backbone interact. energy: -0.356 local terms energy: -388.550131 where: bonds (distance) C4'-P energy: -71.381 bonds (distance) P-C4' energy: -79.060 flat angles C4'-P-C4' energy: -76.932 flat angles P-C4'-P energy: -46.663 tors. eta vs tors. theta energy: -114.513 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1465.672310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.672310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.872310 (E_RNA) where: Base-Base interactions energy: -833.275 where: short stacking energy: -339.751 Base-Backbone interact. energy: -1.484 local terms energy: -377.113066 where: bonds (distance) C4'-P energy: -68.601 bonds (distance) P-C4' energy: -74.979 flat angles C4'-P-C4' energy: -72.750 flat angles P-C4'-P energy: -56.632 tors. eta vs tors. theta energy: -104.151 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -1478.098879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.098879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.698879 (E_RNA) where: Base-Base interactions energy: -848.201 where: short stacking energy: -351.584 Base-Backbone interact. energy: -0.603 local terms energy: -371.895092 where: bonds (distance) C4'-P energy: -65.883 bonds (distance) P-C4' energy: -71.837 flat angles C4'-P-C4' energy: -69.091 flat angles P-C4'-P energy: -56.937 tors. eta vs tors. theta energy: -108.147 Dist. restrs. and SS energy: -257.400 (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: 5 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -1424.783908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.783908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.183908 (E_RNA) where: Base-Base interactions energy: -831.987 where: short stacking energy: -343.958 Base-Backbone interact. energy: -1.308 local terms energy: -335.889189 where: bonds (distance) C4'-P energy: -54.426 bonds (distance) P-C4' energy: -66.312 flat angles C4'-P-C4' energy: -64.687 flat angles P-C4'-P energy: -45.058 tors. eta vs tors. theta energy: -105.406 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -1413.685311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.685311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.285311 (E_RNA) where: Base-Base interactions energy: -799.488 where: short stacking energy: -328.102 Base-Backbone interact. energy: -1.958 local terms energy: -354.838328 where: bonds (distance) C4'-P energy: -68.503 bonds (distance) P-C4' energy: -52.681 flat angles C4'-P-C4' energy: -76.495 flat angles P-C4'-P energy: -55.902 tors. eta vs tors. theta energy: -101.257 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -1358.660023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.660023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.060023 (E_RNA) where: Base-Base interactions energy: -792.573 where: short stacking energy: -325.502 Base-Backbone interact. energy: -1.648 local terms energy: -308.838263 where: bonds (distance) C4'-P energy: -58.320 bonds (distance) P-C4' energy: -63.535 flat angles C4'-P-C4' energy: -59.790 flat angles P-C4'-P energy: -29.168 tors. eta vs tors. theta energy: -98.025 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -1314.516145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.516145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.316145 (E_RNA) where: Base-Base interactions energy: -760.072 where: short stacking energy: -315.875 Base-Backbone interact. energy: -0.612 local terms energy: -303.631994 where: bonds (distance) C4'-P energy: -48.667 bonds (distance) P-C4' energy: -54.103 flat angles C4'-P-C4' energy: -68.125 flat angles P-C4'-P energy: -39.463 tors. eta vs tors. theta energy: -93.273 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -1327.901616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.901616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.701616 (E_RNA) where: Base-Base interactions energy: -770.213 where: short stacking energy: -310.021 Base-Backbone interact. energy: -1.041 local terms energy: -306.448529 where: bonds (distance) C4'-P energy: -61.515 bonds (distance) P-C4' energy: -57.155 flat angles C4'-P-C4' energy: -55.546 flat angles P-C4'-P energy: -41.547 tors. eta vs tors. theta energy: -90.685 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -1252.458060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.458060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.058060 (E_RNA) where: Base-Base interactions energy: -705.552 where: short stacking energy: -281.155 Base-Backbone interact. energy: 0.055 local terms energy: -298.561260 where: bonds (distance) C4'-P energy: -68.706 bonds (distance) P-C4' energy: -52.701 flat angles C4'-P-C4' energy: -64.891 flat angles P-C4'-P energy: -34.297 tors. eta vs tors. theta energy: -77.966 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -1201.086891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.086891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.286891 (E_RNA) where: Base-Base interactions energy: -674.659 where: short stacking energy: -266.170 Base-Backbone interact. energy: -0.813 local terms energy: -271.815767 where: bonds (distance) C4'-P energy: -51.224 bonds (distance) P-C4' energy: -51.579 flat angles C4'-P-C4' energy: -64.209 flat angles P-C4'-P energy: -35.426 tors. eta vs tors. theta energy: -69.378 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1518.842989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.842989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.642989 (E_RNA) where: Base-Base interactions energy: -888.881 where: short stacking energy: -351.874 Base-Backbone interact. energy: 1.201 local terms energy: -371.963498 where: bonds (distance) C4'-P energy: -68.843 bonds (distance) P-C4' energy: -72.261 flat angles C4'-P-C4' energy: -76.617 flat angles P-C4'-P energy: -52.236 tors. eta vs tors. theta energy: -102.007 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1508.506692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.506692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.106692 (E_RNA) where: Base-Base interactions energy: -871.289 where: short stacking energy: -356.543 Base-Backbone interact. energy: 0.707 local terms energy: -380.524420 where: bonds (distance) C4'-P energy: -70.173 bonds (distance) P-C4' energy: -70.635 flat angles C4'-P-C4' energy: -76.881 flat angles P-C4'-P energy: -55.378 tors. eta vs tors. theta energy: -107.459 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -1445.375263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.375263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.375263 (E_RNA) where: Base-Base interactions energy: -831.433 where: short stacking energy: -356.787 Base-Backbone interact. energy: -2.419 local terms energy: -359.522720 where: bonds (distance) C4'-P energy: -66.706 bonds (distance) P-C4' energy: -69.446 flat angles C4'-P-C4' energy: -69.389 flat angles P-C4'-P energy: -50.275 tors. eta vs tors. theta energy: -103.706 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -1428.561353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.561353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.761353 (E_RNA) where: Base-Base interactions energy: -835.858 where: short stacking energy: -340.440 Base-Backbone interact. energy: -1.256 local terms energy: -337.647519 where: bonds (distance) C4'-P energy: -66.246 bonds (distance) P-C4' energy: -58.283 flat angles C4'-P-C4' energy: -71.277 flat angles P-C4'-P energy: -41.206 tors. eta vs tors. theta energy: -100.636 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -1421.153353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.153353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.553353 (E_RNA) where: Base-Base interactions energy: -825.247 where: short stacking energy: -344.756 Base-Backbone interact. energy: -1.555 local terms energy: -338.750635 where: bonds (distance) C4'-P energy: -60.716 bonds (distance) P-C4' energy: -52.078 flat angles C4'-P-C4' energy: -68.148 flat angles P-C4'-P energy: -49.124 tors. eta vs tors. theta energy: -108.684 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -1371.780063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.780063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.180063 (E_RNA) where: Base-Base interactions energy: -789.738 where: short stacking energy: -316.169 Base-Backbone interact. energy: 0.688 local terms energy: -327.130393 where: bonds (distance) C4'-P energy: -53.902 bonds (distance) P-C4' energy: -63.021 flat angles C4'-P-C4' energy: -69.380 flat angles P-C4'-P energy: -48.982 tors. eta vs tors. theta energy: -91.846 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -1325.745562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.745562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.945562 (E_RNA) where: Base-Base interactions energy: -753.766 where: short stacking energy: -313.919 Base-Backbone interact. energy: -1.096 local terms energy: -317.082906 where: bonds (distance) C4'-P energy: -59.745 bonds (distance) P-C4' energy: -50.219 flat angles C4'-P-C4' energy: -73.080 flat angles P-C4'-P energy: -40.502 tors. eta vs tors. theta energy: -93.538 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -1306.811572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.811572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.611572 (E_RNA) where: Base-Base interactions energy: -754.951 where: short stacking energy: -305.721 Base-Backbone interact. energy: 1.033 local terms energy: -302.693333 where: bonds (distance) C4'-P energy: -33.599 bonds (distance) P-C4' energy: -61.205 flat angles C4'-P-C4' energy: -66.650 flat angles P-C4'-P energy: -49.907 tors. eta vs tors. theta energy: -91.333 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -1297.132500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.132500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.532500 (E_RNA) where: Base-Base interactions energy: -741.088 where: short stacking energy: -296.403 Base-Backbone interact. energy: -1.283 local terms energy: -299.161498 where: bonds (distance) C4'-P energy: -51.612 bonds (distance) P-C4' energy: -68.193 flat angles C4'-P-C4' energy: -57.462 flat angles P-C4'-P energy: -38.141 tors. eta vs tors. theta energy: -83.753 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -1171.000602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.000602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.600602 (E_RNA) where: Base-Base interactions energy: -680.885 where: short stacking energy: -266.359 Base-Backbone interact. energy: -1.471 local terms energy: -249.244561 where: bonds (distance) C4'-P energy: -42.900 bonds (distance) P-C4' energy: -51.174 flat angles C4'-P-C4' energy: -53.359 flat angles P-C4'-P energy: -28.612 tors. eta vs tors. theta energy: -73.200 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1519.870760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.870760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.670760 (E_RNA) where: Base-Base interactions energy: -890.696 where: short stacking energy: -366.424 Base-Backbone interact. energy: 2.766 local terms energy: -372.740766 where: bonds (distance) C4'-P energy: -73.339 bonds (distance) P-C4' energy: -63.389 flat angles C4'-P-C4' energy: -81.750 flat angles P-C4'-P energy: -51.580 tors. eta vs tors. theta energy: -102.683 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1493.225476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.225476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.825476 (E_RNA) where: Base-Base interactions energy: -879.660 where: short stacking energy: -354.652 Base-Backbone interact. energy: -0.690 local terms energy: -355.476348 where: bonds (distance) C4'-P energy: -64.157 bonds (distance) P-C4' energy: -61.897 flat angles C4'-P-C4' energy: -75.321 flat angles P-C4'-P energy: -47.142 tors. eta vs tors. theta energy: -106.959 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -1457.047973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.047973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.447973 (E_RNA) where: Base-Base interactions energy: -848.256 where: short stacking energy: -351.053 Base-Backbone interact. energy: 0.905 local terms energy: -354.097273 where: bonds (distance) C4'-P energy: -67.551 bonds (distance) P-C4' energy: -61.113 flat angles C4'-P-C4' energy: -71.966 flat angles P-C4'-P energy: -44.322 tors. eta vs tors. theta energy: -109.146 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -1438.070753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.070753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.670753 (E_RNA) where: Base-Base interactions energy: -832.816 where: short stacking energy: -337.865 Base-Backbone interact. energy: -1.615 local terms energy: -346.240486 where: bonds (distance) C4'-P energy: -65.074 bonds (distance) P-C4' energy: -63.531 flat angles C4'-P-C4' energy: -68.701 flat angles P-C4'-P energy: -44.217 tors. eta vs tors. theta energy: -104.718 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -1366.320893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.320893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.520893 (E_RNA) where: Base-Base interactions energy: -807.478 where: short stacking energy: -324.670 Base-Backbone interact. energy: 0.027 local terms energy: -305.070125 where: bonds (distance) C4'-P energy: -51.178 bonds (distance) P-C4' energy: -61.690 flat angles C4'-P-C4' energy: -64.749 flat angles P-C4'-P energy: -34.838 tors. eta vs tors. theta energy: -92.616 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -1369.648851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.648851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.448851 (E_RNA) where: Base-Base interactions energy: -809.161 where: short stacking energy: -330.162 Base-Backbone interact. energy: -0.284 local terms energy: -310.004181 where: bonds (distance) C4'-P energy: -51.627 bonds (distance) P-C4' energy: -44.652 flat angles C4'-P-C4' energy: -75.907 flat angles P-C4'-P energy: -41.159 tors. eta vs tors. theta energy: -96.659 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -1331.656669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.656669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.656669 (E_RNA) where: Base-Base interactions energy: -777.696 where: short stacking energy: -317.978 Base-Backbone interact. energy: 2.519 local terms energy: -304.479816 where: bonds (distance) C4'-P energy: -52.468 bonds (distance) P-C4' energy: -66.364 flat angles C4'-P-C4' energy: -69.706 flat angles P-C4'-P energy: -31.763 tors. eta vs tors. theta energy: -84.179 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -1315.949663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.949663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.949663 (E_RNA) where: Base-Base interactions energy: -748.979 where: short stacking energy: -313.862 Base-Backbone interact. energy: -0.907 local terms energy: -314.064295 where: bonds (distance) C4'-P energy: -57.747 bonds (distance) P-C4' energy: -60.212 flat angles C4'-P-C4' energy: -58.425 flat angles P-C4'-P energy: -42.904 tors. eta vs tors. theta energy: -94.776 Dist. restrs. and SS energy: -252.000 (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: 343 Temperature: 1.300000 Total energy: -1294.407903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.407903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.207903 (E_RNA) where: Base-Base interactions energy: -745.669 where: short stacking energy: -296.451 Base-Backbone interact. energy: 2.360 local terms energy: -300.899393 where: bonds (distance) C4'-P energy: -51.573 bonds (distance) P-C4' energy: -58.152 flat angles C4'-P-C4' energy: -60.234 flat angles P-C4'-P energy: -42.719 tors. eta vs tors. theta energy: -88.220 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -1162.122392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.122392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.522392 (E_RNA) where: Base-Base interactions energy: -638.475 where: short stacking energy: -257.589 Base-Backbone interact. energy: -0.673 local terms energy: -276.373816 where: bonds (distance) C4'-P energy: -64.368 bonds (distance) P-C4' energy: -50.086 flat angles C4'-P-C4' energy: -62.879 flat angles P-C4'-P energy: -34.574 tors. eta vs tors. theta energy: -64.467 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1513.372819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.372819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.972819 (E_RNA) where: Base-Base interactions energy: -889.289 where: short stacking energy: -375.166 Base-Backbone interact. energy: 0.783 local terms energy: -367.466461 where: bonds (distance) C4'-P energy: -61.501 bonds (distance) P-C4' energy: -62.739 flat angles C4'-P-C4' energy: -80.132 flat angles P-C4'-P energy: -56.328 tors. eta vs tors. theta energy: -106.766 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1500.913932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.913932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.113932 (E_RNA) where: Base-Base interactions energy: -886.868 where: short stacking energy: -369.357 Base-Backbone interact. energy: -1.363 local terms energy: -358.882605 where: bonds (distance) C4'-P energy: -63.136 bonds (distance) P-C4' energy: -67.595 flat angles C4'-P-C4' energy: -70.796 flat angles P-C4'-P energy: -53.495 tors. eta vs tors. theta energy: -103.861 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -1451.673400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.673400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.473400 (E_RNA) where: Base-Base interactions energy: -846.340 where: short stacking energy: -357.858 Base-Backbone interact. energy: -0.479 local terms energy: -354.654380 where: bonds (distance) C4'-P energy: -49.494 bonds (distance) P-C4' energy: -65.916 flat angles C4'-P-C4' energy: -78.601 flat angles P-C4'-P energy: -54.738 tors. eta vs tors. theta energy: -105.906 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -1428.408039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.408039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.608039 (E_RNA) where: Base-Base interactions energy: -830.037 where: short stacking energy: -347.005 Base-Backbone interact. energy: -1.160 local terms energy: -343.411344 where: bonds (distance) C4'-P energy: -57.460 bonds (distance) P-C4' energy: -55.566 flat angles C4'-P-C4' energy: -73.245 flat angles P-C4'-P energy: -47.118 tors. eta vs tors. theta energy: -110.023 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -1424.244144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.244144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.844144 (E_RNA) where: Base-Base interactions energy: -819.257 where: short stacking energy: -338.474 Base-Backbone interact. energy: -3.431 local terms energy: -344.157081 where: bonds (distance) C4'-P energy: -57.598 bonds (distance) P-C4' energy: -55.230 flat angles C4'-P-C4' energy: -74.856 flat angles P-C4'-P energy: -52.600 tors. eta vs tors. theta energy: -103.873 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -1356.091160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.091160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.691160 (E_RNA) where: Base-Base interactions energy: -801.610 where: short stacking energy: -335.292 Base-Backbone interact. energy: -1.354 local terms energy: -295.727055 where: bonds (distance) C4'-P energy: -46.022 bonds (distance) P-C4' energy: -56.113 flat angles C4'-P-C4' energy: -66.823 flat angles P-C4'-P energy: -38.080 tors. eta vs tors. theta energy: -88.689 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -1337.064315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.064315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.064315 (E_RNA) where: Base-Base interactions energy: -760.129 where: short stacking energy: -293.931 Base-Backbone interact. energy: -0.916 local terms energy: -324.018876 where: bonds (distance) C4'-P energy: -58.781 bonds (distance) P-C4' energy: -70.086 flat angles C4'-P-C4' energy: -59.624 flat angles P-C4'-P energy: -43.540 tors. eta vs tors. theta energy: -91.988 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -1325.149933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.149933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.949933 (E_RNA) where: Base-Base interactions energy: -769.738 where: short stacking energy: -305.458 Base-Backbone interact. energy: -0.649 local terms energy: -313.563148 where: bonds (distance) C4'-P energy: -55.650 bonds (distance) P-C4' energy: -52.005 flat angles C4'-P-C4' energy: -64.139 flat angles P-C4'-P energy: -50.442 tors. eta vs tors. theta energy: -91.327 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -1292.476289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.476289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.676289 (E_RNA) where: Base-Base interactions energy: -734.184 where: short stacking energy: -308.026 Base-Backbone interact. energy: -0.040 local terms energy: -304.452152 where: bonds (distance) C4'-P energy: -63.932 bonds (distance) P-C4' energy: -46.799 flat angles C4'-P-C4' energy: -63.511 flat angles P-C4'-P energy: -43.537 tors. eta vs tors. theta energy: -86.673 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -1183.577617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.577617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.177617 (E_RNA) where: Base-Base interactions energy: -658.107 where: short stacking energy: -252.458 Base-Backbone interact. energy: 0.472 local terms energy: -277.541763 where: bonds (distance) C4'-P energy: -54.094 bonds (distance) P-C4' energy: -67.912 flat angles C4'-P-C4' energy: -62.851 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -66.440 Dist. restrs. and SS energy: -248.400 (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: 3 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1515.627357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.627357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.027357 (E_RNA) where: Base-Base interactions energy: -895.345 where: short stacking energy: -367.725 Base-Backbone interact. energy: -0.417 local terms energy: -364.265906 where: bonds (distance) C4'-P energy: -59.878 bonds (distance) P-C4' energy: -66.649 flat angles C4'-P-C4' energy: -74.613 flat angles P-C4'-P energy: -51.170 tors. eta vs tors. theta energy: -111.956 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1491.609222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.609222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.409222 (E_RNA) where: Base-Base interactions energy: -853.120 where: short stacking energy: -346.950 Base-Backbone interact. energy: -2.522 local terms energy: -376.767423 where: bonds (distance) C4'-P energy: -71.232 bonds (distance) P-C4' energy: -70.501 flat angles C4'-P-C4' energy: -80.909 flat angles P-C4'-P energy: -43.493 tors. eta vs tors. theta energy: -110.631 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -1469.476390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.476390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.076390 (E_RNA) where: Base-Base interactions energy: -848.469 where: short stacking energy: -341.089 Base-Backbone interact. energy: 1.543 local terms energy: -365.150698 where: bonds (distance) C4'-P energy: -67.148 bonds (distance) P-C4' energy: -65.124 flat angles C4'-P-C4' energy: -75.256 flat angles P-C4'-P energy: -57.215 tors. eta vs tors. theta energy: -100.408 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -1445.265968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.265968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.265968 (E_RNA) where: Base-Base interactions energy: -832.160 where: short stacking energy: -344.131 Base-Backbone interact. energy: -0.061 local terms energy: -361.045066 where: bonds (distance) C4'-P energy: -62.979 bonds (distance) P-C4' energy: -71.968 flat angles C4'-P-C4' energy: -71.476 flat angles P-C4'-P energy: -51.910 tors. eta vs tors. theta energy: -102.711 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -1375.598077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.598077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.398077 (E_RNA) where: Base-Base interactions energy: -791.538 where: short stacking energy: -326.292 Base-Backbone interact. energy: 1.116 local terms energy: -325.976774 where: bonds (distance) C4'-P energy: -60.145 bonds (distance) P-C4' energy: -60.097 flat angles C4'-P-C4' energy: -71.010 flat angles P-C4'-P energy: -48.409 tors. eta vs tors. theta energy: -86.315 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -1368.511367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.511367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.311367 (E_RNA) where: Base-Base interactions energy: -807.007 where: short stacking energy: -316.765 Base-Backbone interact. energy: 0.013 local terms energy: -302.317220 where: bonds (distance) C4'-P energy: -58.863 bonds (distance) P-C4' energy: -41.646 flat angles C4'-P-C4' energy: -69.519 flat angles P-C4'-P energy: -43.171 tors. eta vs tors. theta energy: -89.118 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -1397.172511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.172511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.772511 (E_RNA) where: Base-Base interactions energy: -802.663 where: short stacking energy: -340.630 Base-Backbone interact. energy: 0.320 local terms energy: -337.429450 where: bonds (distance) C4'-P energy: -57.421 bonds (distance) P-C4' energy: -52.315 flat angles C4'-P-C4' energy: -77.494 flat angles P-C4'-P energy: -50.157 tors. eta vs tors. theta energy: -100.042 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -1334.131599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.131599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.531599 (E_RNA) where: Base-Base interactions energy: -774.908 where: short stacking energy: -307.264 Base-Backbone interact. energy: -0.030 local terms energy: -303.593474 where: bonds (distance) C4'-P energy: -50.138 bonds (distance) P-C4' energy: -54.367 flat angles C4'-P-C4' energy: -67.178 flat angles P-C4'-P energy: -41.953 tors. eta vs tors. theta energy: -89.957 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -1310.336737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.336737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.536737 (E_RNA) where: Base-Base interactions energy: -727.863 where: short stacking energy: -303.203 Base-Backbone interact. energy: -0.857 local terms energy: -327.816775 where: bonds (distance) C4'-P energy: -57.654 bonds (distance) P-C4' energy: -64.888 flat angles C4'-P-C4' energy: -62.640 flat angles P-C4'-P energy: -51.451 tors. eta vs tors. theta energy: -91.184 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -1228.257672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.257672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.657672 (E_RNA) where: Base-Base interactions energy: -698.402 where: short stacking energy: -272.037 Base-Backbone interact. energy: -0.348 local terms energy: -282.906994 where: bonds (distance) C4'-P energy: -54.373 bonds (distance) P-C4' energy: -45.242 flat angles C4'-P-C4' energy: -62.268 flat angles P-C4'-P energy: -43.724 tors. eta vs tors. theta energy: -77.300 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1531.387313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.387313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.787313 (E_RNA) where: Base-Base interactions energy: -895.322 where: short stacking energy: -376.780 Base-Backbone interact. energy: -1.061 local terms energy: -379.404441 where: bonds (distance) C4'-P energy: -64.678 bonds (distance) P-C4' energy: -68.106 flat angles C4'-P-C4' energy: -76.259 flat angles P-C4'-P energy: -55.870 tors. eta vs tors. theta energy: -114.491 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1478.604922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.604922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.404922 (E_RNA) where: Base-Base interactions energy: -852.943 where: short stacking energy: -340.917 Base-Backbone interact. energy: -1.422 local terms energy: -365.039811 where: bonds (distance) C4'-P energy: -64.584 bonds (distance) P-C4' energy: -71.375 flat angles C4'-P-C4' energy: -77.743 flat angles P-C4'-P energy: -50.762 tors. eta vs tors. theta energy: -100.576 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -1448.809255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.809255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.609255 (E_RNA) where: Base-Base interactions energy: -829.997 where: short stacking energy: -338.512 Base-Backbone interact. energy: 0.609 local terms energy: -360.221485 where: bonds (distance) C4'-P energy: -65.386 bonds (distance) P-C4' energy: -72.162 flat angles C4'-P-C4' energy: -74.776 flat angles P-C4'-P energy: -50.068 tors. eta vs tors. theta energy: -97.830 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -1434.980105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.980105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.380105 (E_RNA) where: Base-Base interactions energy: -823.534 where: short stacking energy: -332.455 Base-Backbone interact. energy: -0.713 local terms energy: -355.133386 where: bonds (distance) C4'-P energy: -63.588 bonds (distance) P-C4' energy: -61.767 flat angles C4'-P-C4' energy: -72.598 flat angles P-C4'-P energy: -48.665 tors. eta vs tors. theta energy: -108.515 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -1421.673534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.673534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.873534 (E_RNA) where: Base-Base interactions energy: -825.019 where: short stacking energy: -356.004 Base-Backbone interact. energy: -1.159 local terms energy: -341.695655 where: bonds (distance) C4'-P energy: -54.438 bonds (distance) P-C4' energy: -71.205 flat angles C4'-P-C4' energy: -79.819 flat angles P-C4'-P energy: -33.116 tors. eta vs tors. theta energy: -103.119 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -1369.038286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.038286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.438286 (E_RNA) where: Base-Base interactions energy: -800.835 where: short stacking energy: -330.206 Base-Backbone interact. energy: -0.570 local terms energy: -312.033339 where: bonds (distance) C4'-P energy: -41.785 bonds (distance) P-C4' energy: -66.240 flat angles C4'-P-C4' energy: -64.216 flat angles P-C4'-P energy: -44.853 tors. eta vs tors. theta energy: -94.939 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -1366.004951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.004951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.804951 (E_RNA) where: Base-Base interactions energy: -796.763 where: short stacking energy: -315.264 Base-Backbone interact. energy: -0.544 local terms energy: -309.497581 where: bonds (distance) C4'-P energy: -57.384 bonds (distance) P-C4' energy: -45.720 flat angles C4'-P-C4' energy: -74.761 flat angles P-C4'-P energy: -33.798 tors. eta vs tors. theta energy: -97.835 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -1314.497059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.497059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.697059 (E_RNA) where: Base-Base interactions energy: -747.964 where: short stacking energy: -315.086 Base-Backbone interact. energy: -1.383 local terms energy: -311.350034 where: bonds (distance) C4'-P energy: -52.971 bonds (distance) P-C4' energy: -55.943 flat angles C4'-P-C4' energy: -68.655 flat angles P-C4'-P energy: -44.382 tors. eta vs tors. theta energy: -89.399 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -1285.182557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.182557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.182557 (E_RNA) where: Base-Base interactions energy: -729.171 where: short stacking energy: -294.769 Base-Backbone interact. energy: 0.719 local terms energy: -304.730561 where: bonds (distance) C4'-P energy: -54.168 bonds (distance) P-C4' energy: -58.311 flat angles C4'-P-C4' energy: -66.947 flat angles P-C4'-P energy: -39.825 tors. eta vs tors. theta energy: -85.479 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -1222.269606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.269606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.469606 (E_RNA) where: Base-Base interactions energy: -681.795 where: short stacking energy: -272.037 Base-Backbone interact. energy: 1.214 local terms energy: -287.888037 where: bonds (distance) C4'-P energy: -55.101 bonds (distance) P-C4' energy: -50.569 flat angles C4'-P-C4' energy: -59.608 flat angles P-C4'-P energy: -42.454 tors. eta vs tors. theta energy: -80.157 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1526.714537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.714537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.514537 (E_RNA) where: Base-Base interactions energy: -898.957 where: short stacking energy: -373.455 Base-Backbone interact. energy: -1.778 local terms energy: -366.779156 where: bonds (distance) C4'-P energy: -70.204 bonds (distance) P-C4' energy: -64.214 flat angles C4'-P-C4' energy: -71.365 flat angles P-C4'-P energy: -51.989 tors. eta vs tors. theta energy: -109.007 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1482.732242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.732242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.932242 (E_RNA) where: Base-Base interactions energy: -854.384 where: short stacking energy: -349.151 Base-Backbone interact. energy: -0.269 local terms energy: -374.279449 where: bonds (distance) C4'-P energy: -69.740 bonds (distance) P-C4' energy: -64.374 flat angles C4'-P-C4' energy: -80.196 flat angles P-C4'-P energy: -55.648 tors. eta vs tors. theta energy: -104.322 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -1451.065652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.065652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.465652 (E_RNA) where: Base-Base interactions energy: -838.801 where: short stacking energy: -340.536 Base-Backbone interact. energy: -0.992 local terms energy: -355.673418 where: bonds (distance) C4'-P energy: -57.948 bonds (distance) P-C4' energy: -67.639 flat angles C4'-P-C4' energy: -75.073 flat angles P-C4'-P energy: -52.644 tors. eta vs tors. theta energy: -102.369 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -1409.518238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.518238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.918238 (E_RNA) where: Base-Base interactions energy: -820.449 where: short stacking energy: -335.694 Base-Backbone interact. energy: -0.704 local terms energy: -332.765954 where: bonds (distance) C4'-P energy: -54.471 bonds (distance) P-C4' energy: -65.937 flat angles C4'-P-C4' energy: -70.932 flat angles P-C4'-P energy: -41.814 tors. eta vs tors. theta energy: -99.613 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -1422.296038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.296038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.496038 (E_RNA) where: Base-Base interactions energy: -828.578 where: short stacking energy: -322.802 Base-Backbone interact. energy: -1.951 local terms energy: -337.967920 where: bonds (distance) C4'-P energy: -63.079 bonds (distance) P-C4' energy: -58.312 flat angles C4'-P-C4' energy: -76.314 flat angles P-C4'-P energy: -43.645 tors. eta vs tors. theta energy: -96.618 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -1396.209365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.209365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.809365 (E_RNA) where: Base-Base interactions energy: -804.142 where: short stacking energy: -325.275 Base-Backbone interact. energy: 0.050 local terms energy: -343.717490 where: bonds (distance) C4'-P energy: -62.773 bonds (distance) P-C4' energy: -64.683 flat angles C4'-P-C4' energy: -75.468 flat angles P-C4'-P energy: -40.775 tors. eta vs tors. theta energy: -100.018 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -1353.680209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.680209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.480209 (E_RNA) where: Base-Base interactions energy: -766.080 where: short stacking energy: -328.460 Base-Backbone interact. energy: -0.540 local terms energy: -336.860624 where: bonds (distance) C4'-P energy: -60.768 bonds (distance) P-C4' energy: -61.943 flat angles C4'-P-C4' energy: -73.088 flat angles P-C4'-P energy: -40.205 tors. eta vs tors. theta energy: -100.857 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -1310.533474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.533474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.533474 (E_RNA) where: Base-Base interactions energy: -743.754 where: short stacking energy: -304.535 Base-Backbone interact. energy: 0.066 local terms energy: -314.845057 where: bonds (distance) C4'-P energy: -63.626 bonds (distance) P-C4' energy: -53.447 flat angles C4'-P-C4' energy: -68.033 flat angles P-C4'-P energy: -38.522 tors. eta vs tors. theta energy: -91.217 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -1289.363366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.363366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.763366 (E_RNA) where: Base-Base interactions energy: -740.219 where: short stacking energy: -294.676 Base-Backbone interact. energy: -0.744 local terms energy: -292.800365 where: bonds (distance) C4'-P energy: -59.422 bonds (distance) P-C4' energy: -57.499 flat angles C4'-P-C4' energy: -60.918 flat angles P-C4'-P energy: -36.783 tors. eta vs tors. theta energy: -78.178 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -1222.605425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.605425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.005425 (E_RNA) where: Base-Base interactions energy: -674.415 where: short stacking energy: -260.357 Base-Backbone interact. energy: 1.585 local terms energy: -294.174978 where: bonds (distance) C4'-P energy: -56.451 bonds (distance) P-C4' energy: -69.524 flat angles C4'-P-C4' energy: -59.397 flat angles P-C4'-P energy: -35.387 tors. eta vs tors. theta energy: -73.416 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1507.254379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.254379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.454379 (E_RNA) where: Base-Base interactions energy: -874.433 where: short stacking energy: -364.186 Base-Backbone interact. energy: -2.343 local terms energy: -376.678943 where: bonds (distance) C4'-P energy: -67.935 bonds (distance) P-C4' energy: -69.033 flat angles C4'-P-C4' energy: -77.057 flat angles P-C4'-P energy: -56.183 tors. eta vs tors. theta energy: -106.472 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1496.419373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.419373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.219373 (E_RNA) where: Base-Base interactions energy: -855.773 where: short stacking energy: -358.862 Base-Backbone interact. energy: -2.211 local terms energy: -379.235909 where: bonds (distance) C4'-P energy: -64.581 bonds (distance) P-C4' energy: -61.920 flat angles C4'-P-C4' energy: -80.537 flat angles P-C4'-P energy: -59.425 tors. eta vs tors. theta energy: -112.773 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -1446.201825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.201825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.001825 (E_RNA) where: Base-Base interactions energy: -833.406 where: short stacking energy: -336.956 Base-Backbone interact. energy: -1.969 local terms energy: -351.626222 where: bonds (distance) C4'-P energy: -54.757 bonds (distance) P-C4' energy: -59.550 flat angles C4'-P-C4' energy: -78.251 flat angles P-C4'-P energy: -56.865 tors. eta vs tors. theta energy: -102.202 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -1435.691792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.691792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.291792 (E_RNA) where: Base-Base interactions energy: -822.118 where: short stacking energy: -338.261 Base-Backbone interact. energy: -3.078 local terms energy: -353.096330 where: bonds (distance) C4'-P energy: -58.658 bonds (distance) P-C4' energy: -73.100 flat angles C4'-P-C4' energy: -66.668 flat angles P-C4'-P energy: -47.356 tors. eta vs tors. theta energy: -107.314 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -1425.888149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.888149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.288149 (E_RNA) where: Base-Base interactions energy: -818.816 where: short stacking energy: -331.445 Base-Backbone interact. energy: -0.737 local terms energy: -359.735757 where: bonds (distance) C4'-P energy: -70.394 bonds (distance) P-C4' energy: -65.333 flat angles C4'-P-C4' energy: -70.232 flat angles P-C4'-P energy: -52.728 tors. eta vs tors. theta energy: -101.049 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -1393.635971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.635971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.435971 (E_RNA) where: Base-Base interactions energy: -805.236 where: short stacking energy: -338.686 Base-Backbone interact. energy: -0.380 local terms energy: -337.820389 where: bonds (distance) C4'-P energy: -44.454 bonds (distance) P-C4' energy: -62.734 flat angles C4'-P-C4' energy: -78.539 flat angles P-C4'-P energy: -48.259 tors. eta vs tors. theta energy: -103.835 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -1323.955396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.955396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.555396 (E_RNA) where: Base-Base interactions energy: -734.620 where: short stacking energy: -301.936 Base-Backbone interact. energy: -0.620 local terms energy: -331.315186 where: bonds (distance) C4'-P energy: -62.539 bonds (distance) P-C4' energy: -64.693 flat angles C4'-P-C4' energy: -71.512 flat angles P-C4'-P energy: -48.789 tors. eta vs tors. theta energy: -83.782 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -1297.633474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.633474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.633474 (E_RNA) where: Base-Base interactions energy: -752.403 where: short stacking energy: -303.494 Base-Backbone interact. energy: -0.414 local terms energy: -292.815845 where: bonds (distance) C4'-P energy: -50.636 bonds (distance) P-C4' energy: -50.383 flat angles C4'-P-C4' energy: -54.159 flat angles P-C4'-P energy: -44.145 tors. eta vs tors. theta energy: -93.494 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -1252.664433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.664433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.264433 (E_RNA) where: Base-Base interactions energy: -702.485 where: short stacking energy: -283.861 Base-Backbone interact. energy: 1.993 local terms energy: -303.771834 where: bonds (distance) C4'-P energy: -52.030 bonds (distance) P-C4' energy: -59.721 flat angles C4'-P-C4' energy: -61.151 flat angles P-C4'-P energy: -45.168 tors. eta vs tors. theta energy: -85.702 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -1271.415979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.415979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.215979 (E_RNA) where: Base-Base interactions energy: -729.906 where: short stacking energy: -278.680 Base-Backbone interact. energy: -1.426 local terms energy: -289.884598 where: bonds (distance) C4'-P energy: -47.928 bonds (distance) P-C4' energy: -54.080 flat angles C4'-P-C4' energy: -62.098 flat angles P-C4'-P energy: -45.636 tors. eta vs tors. theta energy: -80.142 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1512.526991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.526991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.726991 (E_RNA) where: Base-Base interactions energy: -880.990 where: short stacking energy: -363.118 Base-Backbone interact. energy: 0.004 local terms energy: -377.740406 where: bonds (distance) C4'-P energy: -61.113 bonds (distance) P-C4' energy: -70.113 flat angles C4'-P-C4' energy: -79.297 flat angles P-C4'-P energy: -56.485 tors. eta vs tors. theta energy: -110.732 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1473.324978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.324978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.724978 (E_RNA) where: Base-Base interactions energy: -856.039 where: short stacking energy: -355.246 Base-Backbone interact. energy: -0.574 local terms energy: -361.111756 where: bonds (distance) C4'-P energy: -65.907 bonds (distance) P-C4' energy: -63.530 flat angles C4'-P-C4' energy: -73.023 flat angles P-C4'-P energy: -55.040 tors. eta vs tors. theta energy: -103.611 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -1459.755196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.755196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.555196 (E_RNA) where: Base-Base interactions energy: -832.436 where: short stacking energy: -342.383 Base-Backbone interact. energy: -2.329 local terms energy: -374.790003 where: bonds (distance) C4'-P energy: -60.344 bonds (distance) P-C4' energy: -67.727 flat angles C4'-P-C4' energy: -87.098 flat angles P-C4'-P energy: -53.408 tors. eta vs tors. theta energy: -106.214 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -1442.564147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.564147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.364147 (E_RNA) where: Base-Base interactions energy: -850.084 where: short stacking energy: -337.654 Base-Backbone interact. energy: -0.082 local terms energy: -333.197464 where: bonds (distance) C4'-P energy: -61.817 bonds (distance) P-C4' energy: -51.228 flat angles C4'-P-C4' energy: -72.249 flat angles P-C4'-P energy: -44.548 tors. eta vs tors. theta energy: -103.356 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -1397.512744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.512744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.312744 (E_RNA) where: Base-Base interactions energy: -802.206 where: short stacking energy: -328.432 Base-Backbone interact. energy: -1.506 local terms energy: -343.601115 where: bonds (distance) C4'-P energy: -59.830 bonds (distance) P-C4' energy: -56.771 flat angles C4'-P-C4' energy: -69.569 flat angles P-C4'-P energy: -58.211 tors. eta vs tors. theta energy: -99.220 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -1411.662326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.662326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.062326 (E_RNA) where: Base-Base interactions energy: -810.178 where: short stacking energy: -346.271 Base-Backbone interact. energy: -0.546 local terms energy: -345.337862 where: bonds (distance) C4'-P energy: -50.349 bonds (distance) P-C4' energy: -68.555 flat angles C4'-P-C4' energy: -69.936 flat angles P-C4'-P energy: -50.352 tors. eta vs tors. theta energy: -106.146 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -1338.308779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.308779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.108779 (E_RNA) where: Base-Base interactions energy: -774.950 where: short stacking energy: -314.055 Base-Backbone interact. energy: -0.830 local terms energy: -312.329332 where: bonds (distance) C4'-P energy: -41.812 bonds (distance) P-C4' energy: -60.389 flat angles C4'-P-C4' energy: -74.628 flat angles P-C4'-P energy: -46.132 tors. eta vs tors. theta energy: -89.369 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -1285.286512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.286512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.886512 (E_RNA) where: Base-Base interactions energy: -733.871 where: short stacking energy: -305.584 Base-Backbone interact. energy: -1.116 local terms energy: -301.899159 where: bonds (distance) C4'-P energy: -43.185 bonds (distance) P-C4' energy: -57.579 flat angles C4'-P-C4' energy: -65.459 flat angles P-C4'-P energy: -46.507 tors. eta vs tors. theta energy: -89.170 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -1287.761862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.761862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.361862 (E_RNA) where: Base-Base interactions energy: -740.044 where: short stacking energy: -302.451 Base-Backbone interact. energy: 0.488 local terms energy: -299.805754 where: bonds (distance) C4'-P energy: -45.835 bonds (distance) P-C4' energy: -51.287 flat angles C4'-P-C4' energy: -61.826 flat angles P-C4'-P energy: -47.681 tors. eta vs tors. theta energy: -93.176 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -1225.932325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.932325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.932325 (E_RNA) where: Base-Base interactions energy: -694.038 where: short stacking energy: -279.320 Base-Backbone interact. energy: 0.914 local terms energy: -289.808464 where: bonds (distance) C4'-P energy: -61.797 bonds (distance) P-C4' energy: -46.413 flat angles C4'-P-C4' energy: -69.411 flat angles P-C4'-P energy: -35.334 tors. eta vs tors. theta energy: -76.853 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1502.091022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.091022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.691022 (E_RNA) where: Base-Base interactions energy: -877.830 where: short stacking energy: -363.542 Base-Backbone interact. energy: -1.315 local terms energy: -365.545886 where: bonds (distance) C4'-P energy: -56.117 bonds (distance) P-C4' energy: -70.595 flat angles C4'-P-C4' energy: -77.329 flat angles P-C4'-P energy: -50.858 tors. eta vs tors. theta energy: -110.646 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1497.207995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.207995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.607995 (E_RNA) where: Base-Base interactions energy: -862.735 where: short stacking energy: -359.749 Base-Backbone interact. energy: -0.447 local terms energy: -378.426133 where: bonds (distance) C4'-P energy: -79.440 bonds (distance) P-C4' energy: -59.899 flat angles C4'-P-C4' energy: -74.949 flat angles P-C4'-P energy: -54.241 tors. eta vs tors. theta energy: -109.896 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -1439.107312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.107312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.707312 (E_RNA) where: Base-Base interactions energy: -836.063 where: short stacking energy: -349.532 Base-Backbone interact. energy: -0.246 local terms energy: -345.397892 where: bonds (distance) C4'-P energy: -75.869 bonds (distance) P-C4' energy: -48.730 flat angles C4'-P-C4' energy: -81.238 flat angles P-C4'-P energy: -47.938 tors. eta vs tors. theta energy: -91.623 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -1448.319600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.319600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.719600 (E_RNA) where: Base-Base interactions energy: -844.442 where: short stacking energy: -354.027 Base-Backbone interact. energy: 1.416 local terms energy: -349.693305 where: bonds (distance) C4'-P energy: -56.097 bonds (distance) P-C4' energy: -65.173 flat angles C4'-P-C4' energy: -66.707 flat angles P-C4'-P energy: -54.717 tors. eta vs tors. theta energy: -107.000 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -1416.380188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.380188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.580188 (E_RNA) where: Base-Base interactions energy: -815.646 where: short stacking energy: -333.829 Base-Backbone interact. energy: -1.417 local terms energy: -345.517531 where: bonds (distance) C4'-P energy: -61.235 bonds (distance) P-C4' energy: -67.508 flat angles C4'-P-C4' energy: -65.834 flat angles P-C4'-P energy: -43.990 tors. eta vs tors. theta energy: -106.952 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -1395.578674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.578674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.178674 (E_RNA) where: Base-Base interactions energy: -788.688 where: short stacking energy: -323.505 Base-Backbone interact. energy: -1.640 local terms energy: -347.850330 where: bonds (distance) C4'-P energy: -68.072 bonds (distance) P-C4' energy: -58.919 flat angles C4'-P-C4' energy: -70.721 flat angles P-C4'-P energy: -43.229 tors. eta vs tors. theta energy: -106.910 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -1331.413033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.413033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.413033 (E_RNA) where: Base-Base interactions energy: -771.716 where: short stacking energy: -314.139 Base-Backbone interact. energy: -0.145 local terms energy: -307.552415 where: bonds (distance) C4'-P energy: -56.394 bonds (distance) P-C4' energy: -51.695 flat angles C4'-P-C4' energy: -64.185 flat angles P-C4'-P energy: -46.522 tors. eta vs tors. theta energy: -88.756 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -1303.901737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.901737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.101737 (E_RNA) where: Base-Base interactions energy: -739.619 where: short stacking energy: -294.105 Base-Backbone interact. energy: 0.722 local terms energy: -311.205142 where: bonds (distance) C4'-P energy: -57.627 bonds (distance) P-C4' energy: -63.174 flat angles C4'-P-C4' energy: -69.048 flat angles P-C4'-P energy: -32.916 tors. eta vs tors. theta energy: -88.439 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -1260.447007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.447007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.847007 (E_RNA) where: Base-Base interactions energy: -721.838 where: short stacking energy: -290.918 Base-Backbone interact. energy: -1.462 local terms energy: -281.547675 where: bonds (distance) C4'-P energy: -53.937 bonds (distance) P-C4' energy: -54.256 flat angles C4'-P-C4' energy: -62.138 flat angles P-C4'-P energy: -37.622 tors. eta vs tors. theta energy: -73.595 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -1234.720099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.720099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.520099 (E_RNA) where: Base-Base interactions energy: -707.031 where: short stacking energy: -267.312 Base-Backbone interact. energy: -1.931 local terms energy: -275.558733 where: bonds (distance) C4'-P energy: -60.537 bonds (distance) P-C4' energy: -34.997 flat angles C4'-P-C4' energy: -62.522 flat angles P-C4'-P energy: -36.889 tors. eta vs tors. theta energy: -80.614 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1498.448931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.448931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.048931 (E_RNA) where: Base-Base interactions energy: -869.923 where: short stacking energy: -367.137 Base-Backbone interact. energy: -0.681 local terms energy: -370.445179 where: bonds (distance) C4'-P energy: -64.078 bonds (distance) P-C4' energy: -66.085 flat angles C4'-P-C4' energy: -73.703 flat angles P-C4'-P energy: -57.241 tors. eta vs tors. theta energy: -109.337 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1509.375730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.375730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.775730 (E_RNA) where: Base-Base interactions energy: -883.314 where: short stacking energy: -369.347 Base-Backbone interact. energy: -0.952 local terms energy: -369.509686 where: bonds (distance) C4'-P energy: -61.562 bonds (distance) P-C4' energy: -64.533 flat angles C4'-P-C4' energy: -77.413 flat angles P-C4'-P energy: -56.840 tors. eta vs tors. theta energy: -109.162 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -1458.573624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.573624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.373624 (E_RNA) where: Base-Base interactions energy: -833.777 where: short stacking energy: -342.281 Base-Backbone interact. energy: -0.368 local terms energy: -374.228568 where: bonds (distance) C4'-P energy: -61.671 bonds (distance) P-C4' energy: -73.965 flat angles C4'-P-C4' energy: -82.953 flat angles P-C4'-P energy: -54.653 tors. eta vs tors. theta energy: -100.986 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -1436.076703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.076703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.276703 (E_RNA) where: Base-Base interactions energy: -826.320 where: short stacking energy: -331.494 Base-Backbone interact. energy: -2.804 local terms energy: -353.152014 where: bonds (distance) C4'-P energy: -69.603 bonds (distance) P-C4' energy: -68.693 flat angles C4'-P-C4' energy: -70.282 flat angles P-C4'-P energy: -42.257 tors. eta vs tors. theta energy: -102.317 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -1425.539796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.539796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.739796 (E_RNA) where: Base-Base interactions energy: -815.226 where: short stacking energy: -340.548 Base-Backbone interact. energy: -1.364 local terms energy: -355.149695 where: bonds (distance) C4'-P energy: -57.511 bonds (distance) P-C4' energy: -66.510 flat angles C4'-P-C4' energy: -78.498 flat angles P-C4'-P energy: -39.589 tors. eta vs tors. theta energy: -113.042 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -1395.700170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.700170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.300170 (E_RNA) where: Base-Base interactions energy: -805.267 where: short stacking energy: -322.416 Base-Backbone interact. energy: -0.955 local terms energy: -332.078036 where: bonds (distance) C4'-P energy: -60.367 bonds (distance) P-C4' energy: -58.146 flat angles C4'-P-C4' energy: -72.083 flat angles P-C4'-P energy: -40.072 tors. eta vs tors. theta energy: -101.410 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -1343.116114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.116114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.516114 (E_RNA) where: Base-Base interactions energy: -767.679 where: short stacking energy: -293.132 Base-Backbone interact. energy: 3.495 local terms energy: -323.332137 where: bonds (distance) C4'-P energy: -54.213 bonds (distance) P-C4' energy: -63.185 flat angles C4'-P-C4' energy: -62.993 flat angles P-C4'-P energy: -53.542 tors. eta vs tors. theta energy: -89.399 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -1308.458658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.458658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.858658 (E_RNA) where: Base-Base interactions energy: -765.198 where: short stacking energy: -302.698 Base-Backbone interact. energy: -0.852 local terms energy: -286.809093 where: bonds (distance) C4'-P energy: -57.126 bonds (distance) P-C4' energy: -51.646 flat angles C4'-P-C4' energy: -63.158 flat angles P-C4'-P energy: -33.582 tors. eta vs tors. theta energy: -81.297 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -1249.654884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.654884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.654884 (E_RNA) where: Base-Base interactions energy: -701.027 where: short stacking energy: -277.057 Base-Backbone interact. energy: -0.824 local terms energy: -295.803872 where: bonds (distance) C4'-P energy: -58.683 bonds (distance) P-C4' energy: -55.235 flat angles C4'-P-C4' energy: -50.922 flat angles P-C4'-P energy: -45.363 tors. eta vs tors. theta energy: -85.600 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -1217.060616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.060616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.260616 (E_RNA) where: Base-Base interactions energy: -692.067 where: short stacking energy: -280.875 Base-Backbone interact. energy: 2.060 local terms energy: -273.252888 where: bonds (distance) C4'-P energy: -52.965 bonds (distance) P-C4' energy: -40.235 flat angles C4'-P-C4' energy: -66.172 flat angles P-C4'-P energy: -40.615 tors. eta vs tors. theta energy: -73.266 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1522.891627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.891627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.491627 (E_RNA) where: Base-Base interactions energy: -867.711 where: short stacking energy: -358.177 Base-Backbone interact. energy: -3.048 local terms energy: -394.732756 where: bonds (distance) C4'-P energy: -68.126 bonds (distance) P-C4' energy: -73.568 flat angles C4'-P-C4' energy: -79.036 flat angles P-C4'-P energy: -59.223 tors. eta vs tors. theta energy: -114.780 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1471.883763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.883763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.283763 (E_RNA) where: Base-Base interactions energy: -855.495 where: short stacking energy: -344.605 Base-Backbone interact. energy: -1.817 local terms energy: -358.971319 where: bonds (distance) C4'-P energy: -56.884 bonds (distance) P-C4' energy: -60.168 flat angles C4'-P-C4' energy: -77.286 flat angles P-C4'-P energy: -53.006 tors. eta vs tors. theta energy: -111.628 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -1481.434790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.434790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.034790 (E_RNA) where: Base-Base interactions energy: -863.440 where: short stacking energy: -355.767 Base-Backbone interact. energy: -1.043 local terms energy: -359.552120 where: bonds (distance) C4'-P energy: -66.488 bonds (distance) P-C4' energy: -63.999 flat angles C4'-P-C4' energy: -80.534 flat angles P-C4'-P energy: -47.458 tors. eta vs tors. theta energy: -101.073 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -1453.164535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.164535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.564535 (E_RNA) where: Base-Base interactions energy: -858.335 where: short stacking energy: -368.710 Base-Backbone interact. energy: -0.579 local terms energy: -338.650695 where: bonds (distance) C4'-P energy: -52.236 bonds (distance) P-C4' energy: -71.245 flat angles C4'-P-C4' energy: -68.087 flat angles P-C4'-P energy: -39.250 tors. eta vs tors. theta energy: -107.833 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -1432.206196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.206196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.406196 (E_RNA) where: Base-Base interactions energy: -826.195 where: short stacking energy: -330.283 Base-Backbone interact. energy: 0.094 local terms energy: -352.305506 where: bonds (distance) C4'-P energy: -68.520 bonds (distance) P-C4' energy: -63.165 flat angles C4'-P-C4' energy: -71.176 flat angles P-C4'-P energy: -44.784 tors. eta vs tors. theta energy: -104.660 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -1398.188032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.188032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.988032 (E_RNA) where: Base-Base interactions energy: -803.949 where: short stacking energy: -325.116 Base-Backbone interact. energy: -2.094 local terms energy: -341.945353 where: bonds (distance) C4'-P energy: -57.221 bonds (distance) P-C4' energy: -64.500 flat angles C4'-P-C4' energy: -69.614 flat angles P-C4'-P energy: -47.180 tors. eta vs tors. theta energy: -103.431 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -1345.188905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.188905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.188905 (E_RNA) where: Base-Base interactions energy: -769.079 where: short stacking energy: -301.700 Base-Backbone interact. energy: -1.561 local terms energy: -322.548533 where: bonds (distance) C4'-P energy: -49.203 bonds (distance) P-C4' energy: -66.265 flat angles C4'-P-C4' energy: -68.708 flat angles P-C4'-P energy: -47.041 tors. eta vs tors. theta energy: -91.331 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -1275.894562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.894562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.694562 (E_RNA) where: Base-Base interactions energy: -719.046 where: short stacking energy: -286.213 Base-Backbone interact. energy: -2.196 local terms energy: -304.452529 where: bonds (distance) C4'-P energy: -52.637 bonds (distance) P-C4' energy: -64.771 flat angles C4'-P-C4' energy: -67.439 flat angles P-C4'-P energy: -45.735 tors. eta vs tors. theta energy: -73.872 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -1243.281227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.281227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.681227 (E_RNA) where: Base-Base interactions energy: -680.191 where: short stacking energy: -271.069 Base-Backbone interact. energy: -0.675 local terms energy: -306.815107 where: bonds (distance) C4'-P energy: -57.888 bonds (distance) P-C4' energy: -51.482 flat angles C4'-P-C4' energy: -58.713 flat angles P-C4'-P energy: -57.534 tors. eta vs tors. theta energy: -81.198 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -1205.318402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.318402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.318402 (E_RNA) where: Base-Base interactions energy: -668.740 where: short stacking energy: -263.612 Base-Backbone interact. energy: 0.452 local terms energy: -285.030796 where: bonds (distance) C4'-P energy: -49.400 bonds (distance) P-C4' energy: -74.357 flat angles C4'-P-C4' energy: -63.770 flat angles P-C4'-P energy: -37.426 tors. eta vs tors. theta energy: -60.078 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1534.977952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.977952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.377952 (E_RNA) where: Base-Base interactions energy: -890.219 where: short stacking energy: -377.017 Base-Backbone interact. energy: -2.069 local terms energy: -387.089766 where: bonds (distance) C4'-P energy: -66.737 bonds (distance) P-C4' energy: -73.037 flat angles C4'-P-C4' energy: -81.363 flat angles P-C4'-P energy: -55.712 tors. eta vs tors. theta energy: -110.241 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -1482.311329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.311329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.511329 (E_RNA) where: Base-Base interactions energy: -856.926 where: short stacking energy: -359.884 Base-Backbone interact. energy: 1.581 local terms energy: -373.166896 where: bonds (distance) C4'-P energy: -66.040 bonds (distance) P-C4' energy: -72.990 flat angles C4'-P-C4' energy: -81.785 flat angles P-C4'-P energy: -47.560 tors. eta vs tors. theta energy: -104.792 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -1461.839703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.839703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.239703 (E_RNA) where: Base-Base interactions energy: -837.227 where: short stacking energy: -360.845 Base-Backbone interact. energy: -0.771 local terms energy: -368.241480 where: bonds (distance) C4'-P energy: -63.567 bonds (distance) P-C4' energy: -68.853 flat angles C4'-P-C4' energy: -77.013 flat angles P-C4'-P energy: -55.862 tors. eta vs tors. theta energy: -102.946 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -1424.928009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.928009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.728009 (E_RNA) where: Base-Base interactions energy: -812.492 where: short stacking energy: -332.091 Base-Backbone interact. energy: -0.661 local terms energy: -361.574642 where: bonds (distance) C4'-P energy: -59.076 bonds (distance) P-C4' energy: -77.143 flat angles C4'-P-C4' energy: -75.275 flat angles P-C4'-P energy: -46.918 tors. eta vs tors. theta energy: -103.163 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -1423.323950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.323950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.723950 (E_RNA) where: Base-Base interactions energy: -820.089 where: short stacking energy: -331.671 Base-Backbone interact. energy: -0.488 local terms energy: -347.147481 where: bonds (distance) C4'-P energy: -63.544 bonds (distance) P-C4' energy: -59.145 flat angles C4'-P-C4' energy: -68.930 flat angles P-C4'-P energy: -49.483 tors. eta vs tors. theta energy: -106.046 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -1377.483331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.483331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.683331 (E_RNA) where: Base-Base interactions energy: -779.440 where: short stacking energy: -330.477 Base-Backbone interact. energy: 0.412 local terms energy: -344.655697 where: bonds (distance) C4'-P energy: -57.992 bonds (distance) P-C4' energy: -56.999 flat angles C4'-P-C4' energy: -71.659 flat angles P-C4'-P energy: -52.413 tors. eta vs tors. theta energy: -105.593 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -1314.838407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.838407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.038407 (E_RNA) where: Base-Base interactions energy: -753.900 where: short stacking energy: -318.971 Base-Backbone interact. energy: -0.558 local terms energy: -306.580527 where: bonds (distance) C4'-P energy: -41.931 bonds (distance) P-C4' energy: -52.016 flat angles C4'-P-C4' energy: -77.636 flat angles P-C4'-P energy: -45.607 tors. eta vs tors. theta energy: -89.390 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -1264.348121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.348121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.548121 (E_RNA) where: Base-Base interactions energy: -736.968 where: short stacking energy: -277.326 Base-Backbone interact. energy: -1.333 local terms energy: -272.246883 where: bonds (distance) C4'-P energy: -46.481 bonds (distance) P-C4' energy: -45.700 flat angles C4'-P-C4' energy: -65.599 flat angles P-C4'-P energy: -32.964 tors. eta vs tors. theta energy: -81.504 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -1227.910913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.910913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.910913 (E_RNA) where: Base-Base interactions energy: -693.814 where: short stacking energy: -259.269 Base-Backbone interact. energy: -2.029 local terms energy: -280.067296 where: bonds (distance) C4'-P energy: -60.271 bonds (distance) P-C4' energy: -47.772 flat angles C4'-P-C4' energy: -58.918 flat angles P-C4'-P energy: -36.341 tors. eta vs tors. theta energy: -76.766 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -1207.772527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.772527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.772527 (E_RNA) where: Base-Base interactions energy: -674.421 where: short stacking energy: -269.417 Base-Backbone interact. energy: -0.365 local terms energy: -280.985980 where: bonds (distance) C4'-P energy: -53.692 bonds (distance) P-C4' energy: -49.191 flat angles C4'-P-C4' energy: -68.961 flat angles P-C4'-P energy: -36.918 tors. eta vs tors. theta energy: -72.223 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1523.418870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.418870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.018870 (E_RNA) where: Base-Base interactions energy: -882.640 where: short stacking energy: -371.180 Base-Backbone interact. energy: -0.697 local terms energy: -382.681698 where: bonds (distance) C4'-P energy: -65.847 bonds (distance) P-C4' energy: -74.194 flat angles C4'-P-C4' energy: -78.961 flat angles P-C4'-P energy: -48.780 tors. eta vs tors. theta energy: -114.900 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1485.381853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.381853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.981853 (E_RNA) where: Base-Base interactions energy: -867.057 where: short stacking energy: -337.146 Base-Backbone interact. energy: -0.975 local terms energy: -359.950667 where: bonds (distance) C4'-P energy: -56.840 bonds (distance) P-C4' energy: -71.896 flat angles C4'-P-C4' energy: -71.932 flat angles P-C4'-P energy: -50.569 tors. eta vs tors. theta energy: -108.714 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -1438.836589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.836589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.436589 (E_RNA) where: Base-Base interactions energy: -816.622 where: short stacking energy: -321.734 Base-Backbone interact. energy: -0.466 local terms energy: -364.348975 where: bonds (distance) C4'-P energy: -69.385 bonds (distance) P-C4' energy: -66.672 flat angles C4'-P-C4' energy: -73.445 flat angles P-C4'-P energy: -51.324 tors. eta vs tors. theta energy: -103.523 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -1436.011671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.011671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.211671 (E_RNA) where: Base-Base interactions energy: -826.835 where: short stacking energy: -352.743 Base-Backbone interact. energy: -0.649 local terms energy: -354.727529 where: bonds (distance) C4'-P energy: -60.424 bonds (distance) P-C4' energy: -63.774 flat angles C4'-P-C4' energy: -77.513 flat angles P-C4'-P energy: -50.035 tors. eta vs tors. theta energy: -102.981 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -1403.230719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.230719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.830719 (E_RNA) where: Base-Base interactions energy: -796.550 where: short stacking energy: -323.088 Base-Backbone interact. energy: -0.755 local terms energy: -348.525787 where: bonds (distance) C4'-P energy: -62.028 bonds (distance) P-C4' energy: -65.319 flat angles C4'-P-C4' energy: -74.612 flat angles P-C4'-P energy: -46.461 tors. eta vs tors. theta energy: -100.106 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -1348.606788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.606788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.206788 (E_RNA) where: Base-Base interactions energy: -777.814 where: short stacking energy: -301.866 Base-Backbone interact. energy: -2.195 local terms energy: -311.197317 where: bonds (distance) C4'-P energy: -59.326 bonds (distance) P-C4' energy: -59.739 flat angles C4'-P-C4' energy: -64.303 flat angles P-C4'-P energy: -43.033 tors. eta vs tors. theta energy: -84.795 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -1329.321390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.321390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.521390 (E_RNA) where: Base-Base interactions energy: -758.976 where: short stacking energy: -309.632 Base-Backbone interact. energy: 2.674 local terms energy: -319.218854 where: bonds (distance) C4'-P energy: -56.304 bonds (distance) P-C4' energy: -64.450 flat angles C4'-P-C4' energy: -61.357 flat angles P-C4'-P energy: -42.205 tors. eta vs tors. theta energy: -94.902 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -1300.624128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.624128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.424128 (E_RNA) where: Base-Base interactions energy: -740.494 where: short stacking energy: -301.796 Base-Backbone interact. energy: 1.066 local terms energy: -310.995753 where: bonds (distance) C4'-P energy: -60.021 bonds (distance) P-C4' energy: -51.287 flat angles C4'-P-C4' energy: -73.203 flat angles P-C4'-P energy: -37.102 tors. eta vs tors. theta energy: -89.383 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -1244.435097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.435097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.435097 (E_RNA) where: Base-Base interactions energy: -722.787 where: short stacking energy: -278.929 Base-Backbone interact. energy: -1.271 local terms energy: -268.377875 where: bonds (distance) C4'-P energy: -40.447 bonds (distance) P-C4' energy: -53.612 flat angles C4'-P-C4' energy: -54.490 flat angles P-C4'-P energy: -44.155 tors. eta vs tors. theta energy: -75.674 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -1228.884236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.884236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.484236 (E_RNA) where: Base-Base interactions energy: -687.446 where: short stacking energy: -277.333 Base-Backbone interact. energy: 0.132 local terms energy: -293.170611 where: bonds (distance) C4'-P energy: -55.346 bonds (distance) P-C4' energy: -53.674 flat angles C4'-P-C4' energy: -68.566 flat angles P-C4'-P energy: -35.695 tors. eta vs tors. theta energy: -79.889 Dist. restrs. and SS energy: -248.400 (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: 3 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1524.356905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.356905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.156905 (E_RNA) where: Base-Base interactions energy: -895.969 where: short stacking energy: -380.081 Base-Backbone interact. energy: -1.910 local terms energy: -367.278197 where: bonds (distance) C4'-P energy: -65.663 bonds (distance) P-C4' energy: -65.537 flat angles C4'-P-C4' energy: -80.946 flat angles P-C4'-P energy: -40.403 tors. eta vs tors. theta energy: -114.729 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1513.074172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.074172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.674172 (E_RNA) where: Base-Base interactions energy: -871.395 where: short stacking energy: -349.839 Base-Backbone interact. energy: -1.030 local terms energy: -383.249381 where: bonds (distance) C4'-P energy: -66.660 bonds (distance) P-C4' energy: -71.213 flat angles C4'-P-C4' energy: -80.895 flat angles P-C4'-P energy: -57.433 tors. eta vs tors. theta energy: -107.049 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -1442.734014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.734014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.334014 (E_RNA) where: Base-Base interactions energy: -831.433 where: short stacking energy: -342.670 Base-Backbone interact. energy: -0.861 local terms energy: -353.039951 where: bonds (distance) C4'-P energy: -69.865 bonds (distance) P-C4' energy: -60.675 flat angles C4'-P-C4' energy: -76.021 flat angles P-C4'-P energy: -43.485 tors. eta vs tors. theta energy: -102.994 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -1438.821865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.821865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.221865 (E_RNA) where: Base-Base interactions energy: -826.412 where: short stacking energy: -337.103 Base-Backbone interact. energy: 2.296 local terms energy: -359.106042 where: bonds (distance) C4'-P energy: -68.544 bonds (distance) P-C4' energy: -59.277 flat angles C4'-P-C4' energy: -75.723 flat angles P-C4'-P energy: -51.307 tors. eta vs tors. theta energy: -104.254 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -1416.691275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.691275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.691275 (E_RNA) where: Base-Base interactions energy: -825.835 where: short stacking energy: -332.812 Base-Backbone interact. energy: -0.147 local terms energy: -338.708995 where: bonds (distance) C4'-P energy: -54.294 bonds (distance) P-C4' energy: -60.795 flat angles C4'-P-C4' energy: -66.801 flat angles P-C4'-P energy: -49.353 tors. eta vs tors. theta energy: -107.465 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -1365.725757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.725757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.325757 (E_RNA) where: Base-Base interactions energy: -783.178 where: short stacking energy: -326.433 Base-Backbone interact. energy: -0.554 local terms energy: -333.593813 where: bonds (distance) C4'-P energy: -56.451 bonds (distance) P-C4' energy: -56.070 flat angles C4'-P-C4' energy: -69.743 flat angles P-C4'-P energy: -43.795 tors. eta vs tors. theta energy: -107.535 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -1297.060169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.060169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.660169 (E_RNA) where: Base-Base interactions energy: -750.131 where: short stacking energy: -314.143 Base-Backbone interact. energy: 2.661 local terms energy: -301.191003 where: bonds (distance) C4'-P energy: -45.512 bonds (distance) P-C4' energy: -50.578 flat angles C4'-P-C4' energy: -69.095 flat angles P-C4'-P energy: -46.023 tors. eta vs tors. theta energy: -89.983 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -1303.738021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.738021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.938021 (E_RNA) where: Base-Base interactions energy: -755.834 where: short stacking energy: -301.306 Base-Backbone interact. energy: -1.119 local terms energy: -292.985141 where: bonds (distance) C4'-P energy: -43.480 bonds (distance) P-C4' energy: -52.334 flat angles C4'-P-C4' energy: -66.683 flat angles P-C4'-P energy: -46.616 tors. eta vs tors. theta energy: -83.873 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -1258.018040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.018040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.418040 (E_RNA) where: Base-Base interactions energy: -699.173 where: short stacking energy: -286.530 Base-Backbone interact. energy: -0.588 local terms energy: -302.657368 where: bonds (distance) C4'-P energy: -53.512 bonds (distance) P-C4' energy: -57.704 flat angles C4'-P-C4' energy: -65.024 flat angles P-C4'-P energy: -49.629 tors. eta vs tors. theta energy: -76.788 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -1270.265539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.265539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.865539 (E_RNA) where: Base-Base interactions energy: -719.673 where: short stacking energy: -279.822 Base-Backbone interact. energy: 0.726 local terms energy: -302.918414 where: bonds (distance) C4'-P energy: -59.785 bonds (distance) P-C4' energy: -57.266 flat angles C4'-P-C4' energy: -68.800 flat angles P-C4'-P energy: -37.188 tors. eta vs tors. theta energy: -79.879 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1512.276415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.276415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.876415 (E_RNA) where: Base-Base interactions energy: -872.672 where: short stacking energy: -363.746 Base-Backbone interact. energy: -0.303 local terms energy: -381.901651 where: bonds (distance) C4'-P energy: -68.580 bonds (distance) P-C4' energy: -74.524 flat angles C4'-P-C4' energy: -80.308 flat angles P-C4'-P energy: -46.478 tors. eta vs tors. theta energy: -112.012 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -1488.316712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.316712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.916712 (E_RNA) where: Base-Base interactions energy: -853.783 where: short stacking energy: -345.721 Base-Backbone interact. energy: -1.003 local terms energy: -376.130951 where: bonds (distance) C4'-P energy: -69.904 bonds (distance) P-C4' energy: -68.677 flat angles C4'-P-C4' energy: -78.485 flat angles P-C4'-P energy: -53.593 tors. eta vs tors. theta energy: -105.472 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -1453.715120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.715120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.915120 (E_RNA) where: Base-Base interactions energy: -840.352 where: short stacking energy: -350.967 Base-Backbone interact. energy: -0.155 local terms energy: -359.408040 where: bonds (distance) C4'-P energy: -75.739 bonds (distance) P-C4' energy: -63.974 flat angles C4'-P-C4' energy: -71.566 flat angles P-C4'-P energy: -44.381 tors. eta vs tors. theta energy: -103.748 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -1423.574060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.574060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.774060 (E_RNA) where: Base-Base interactions energy: -824.096 where: short stacking energy: -347.022 Base-Backbone interact. energy: -2.512 local terms energy: -343.165487 where: bonds (distance) C4'-P energy: -64.847 bonds (distance) P-C4' energy: -50.711 flat angles C4'-P-C4' energy: -75.899 flat angles P-C4'-P energy: -50.705 tors. eta vs tors. theta energy: -101.003 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -1407.042889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.042889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.442889 (E_RNA) where: Base-Base interactions energy: -814.653 where: short stacking energy: -334.422 Base-Backbone interact. energy: 1.330 local terms energy: -338.119125 where: bonds (distance) C4'-P energy: -59.760 bonds (distance) P-C4' energy: -63.683 flat angles C4'-P-C4' energy: -64.999 flat angles P-C4'-P energy: -44.812 tors. eta vs tors. theta energy: -104.865 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -1407.029534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.029534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.229534 (E_RNA) where: Base-Base interactions energy: -807.859 where: short stacking energy: -337.800 Base-Backbone interact. energy: -0.210 local terms energy: -345.160482 where: bonds (distance) C4'-P energy: -59.721 bonds (distance) P-C4' energy: -57.764 flat angles C4'-P-C4' energy: -72.279 flat angles P-C4'-P energy: -49.508 tors. eta vs tors. theta energy: -105.888 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -1358.371854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.371854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.171854 (E_RNA) where: Base-Base interactions energy: -796.054 where: short stacking energy: -330.849 Base-Backbone interact. energy: -0.134 local terms energy: -311.983875 where: bonds (distance) C4'-P energy: -45.061 bonds (distance) P-C4' energy: -55.141 flat angles C4'-P-C4' energy: -68.858 flat angles P-C4'-P energy: -46.975 tors. eta vs tors. theta energy: -95.949 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -1294.159260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.159260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.359260 (E_RNA) where: Base-Base interactions energy: -716.368 where: short stacking energy: -289.425 Base-Backbone interact. energy: -2.027 local terms energy: -321.963773 where: bonds (distance) C4'-P energy: -63.247 bonds (distance) P-C4' energy: -49.574 flat angles C4'-P-C4' energy: -77.395 flat angles P-C4'-P energy: -37.136 tors. eta vs tors. theta energy: -94.611 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -1294.776257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.776257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.976257 (E_RNA) where: Base-Base interactions energy: -724.683 where: short stacking energy: -291.646 Base-Backbone interact. energy: -0.642 local terms energy: -315.651952 where: bonds (distance) C4'-P energy: -53.178 bonds (distance) P-C4' energy: -51.870 flat angles C4'-P-C4' energy: -73.004 flat angles P-C4'-P energy: -49.149 tors. eta vs tors. theta energy: -88.450 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -1237.996696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.996696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.596696 (E_RNA) where: Base-Base interactions energy: -698.845 where: short stacking energy: -278.641 Base-Backbone interact. energy: 0.460 local terms energy: -291.210921 where: bonds (distance) C4'-P energy: -62.052 bonds (distance) P-C4' energy: -49.987 flat angles C4'-P-C4' energy: -55.516 flat angles P-C4'-P energy: -40.195 tors. eta vs tors. theta energy: -83.461 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1530.483008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.483008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.883008 (E_RNA) where: Base-Base interactions energy: -887.453 where: short stacking energy: -369.018 Base-Backbone interact. energy: -2.015 local terms energy: -385.415199 where: bonds (distance) C4'-P energy: -68.640 bonds (distance) P-C4' energy: -63.728 flat angles C4'-P-C4' energy: -83.071 flat angles P-C4'-P energy: -54.346 tors. eta vs tors. theta energy: -115.630 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1486.945815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.945815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.745815 (E_RNA) where: Base-Base interactions energy: -867.337 where: short stacking energy: -348.955 Base-Backbone interact. energy: -3.096 local terms energy: -357.312285 where: bonds (distance) C4'-P energy: -59.813 bonds (distance) P-C4' energy: -67.453 flat angles C4'-P-C4' energy: -81.113 flat angles P-C4'-P energy: -44.041 tors. eta vs tors. theta energy: -104.892 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -1462.645505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.645505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.045505 (E_RNA) where: Base-Base interactions energy: -846.585 where: short stacking energy: -329.431 Base-Backbone interact. energy: -0.401 local terms energy: -360.058696 where: bonds (distance) C4'-P energy: -74.411 bonds (distance) P-C4' energy: -68.016 flat angles C4'-P-C4' energy: -72.541 flat angles P-C4'-P energy: -45.794 tors. eta vs tors. theta energy: -99.297 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -1431.249266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.249266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.049266 (E_RNA) where: Base-Base interactions energy: -800.989 where: short stacking energy: -340.024 Base-Backbone interact. energy: -0.946 local terms energy: -370.114622 where: bonds (distance) C4'-P energy: -61.607 bonds (distance) P-C4' energy: -66.851 flat angles C4'-P-C4' energy: -77.764 flat angles P-C4'-P energy: -55.468 tors. eta vs tors. theta energy: -108.424 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -1382.935051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.935051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.735051 (E_RNA) where: Base-Base interactions energy: -787.838 where: short stacking energy: -320.247 Base-Backbone interact. energy: -1.492 local terms energy: -334.404262 where: bonds (distance) C4'-P energy: -62.891 bonds (distance) P-C4' energy: -64.295 flat angles C4'-P-C4' energy: -63.480 flat angles P-C4'-P energy: -48.635 tors. eta vs tors. theta energy: -95.103 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -1370.408555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.408555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.208555 (E_RNA) where: Base-Base interactions energy: -784.019 where: short stacking energy: -326.936 Base-Backbone interact. energy: -2.712 local terms energy: -333.478206 where: bonds (distance) C4'-P energy: -60.504 bonds (distance) P-C4' energy: -63.650 flat angles C4'-P-C4' energy: -72.890 flat angles P-C4'-P energy: -45.265 tors. eta vs tors. theta energy: -91.170 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -1371.057225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.057225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.057225 (E_RNA) where: Base-Base interactions energy: -775.366 where: short stacking energy: -309.114 Base-Backbone interact. energy: 0.288 local terms energy: -343.980013 where: bonds (distance) C4'-P energy: -59.298 bonds (distance) P-C4' energy: -65.330 flat angles C4'-P-C4' energy: -75.571 flat angles P-C4'-P energy: -40.075 tors. eta vs tors. theta energy: -103.706 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -1288.605837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.605837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.805837 (E_RNA) where: Base-Base interactions energy: -739.938 where: short stacking energy: -281.388 Base-Backbone interact. energy: 0.461 local terms energy: -295.328799 where: bonds (distance) C4'-P energy: -44.658 bonds (distance) P-C4' energy: -60.692 flat angles C4'-P-C4' energy: -60.189 flat angles P-C4'-P energy: -47.775 tors. eta vs tors. theta energy: -82.016 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -1244.180317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.180317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.180317 (E_RNA) where: Base-Base interactions energy: -680.997 where: short stacking energy: -261.131 Base-Backbone interact. energy: -0.727 local terms energy: -310.456565 where: bonds (distance) C4'-P energy: -54.095 bonds (distance) P-C4' energy: -56.210 flat angles C4'-P-C4' energy: -62.980 flat angles P-C4'-P energy: -47.090 tors. eta vs tors. theta energy: -90.081 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -1212.815703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.815703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.015703 (E_RNA) where: Base-Base interactions energy: -691.149 where: short stacking energy: -276.550 Base-Backbone interact. energy: -2.188 local terms energy: -265.678520 where: bonds (distance) C4'-P energy: -43.850 bonds (distance) P-C4' energy: -42.250 flat angles C4'-P-C4' energy: -60.701 flat angles P-C4'-P energy: -36.905 tors. eta vs tors. theta energy: -81.973 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1512.651411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.651411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.651411 (E_RNA) where: Base-Base interactions energy: -880.874 where: short stacking energy: -359.986 Base-Backbone interact. energy: -0.962 local terms energy: -378.815607 where: bonds (distance) C4'-P energy: -72.634 bonds (distance) P-C4' energy: -60.028 flat angles C4'-P-C4' energy: -72.429 flat angles P-C4'-P energy: -61.311 tors. eta vs tors. theta energy: -112.413 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1489.304225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.304225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.704225 (E_RNA) where: Base-Base interactions energy: -869.111 where: short stacking energy: -365.249 Base-Backbone interact. energy: -2.496 local terms energy: -362.098071 where: bonds (distance) C4'-P energy: -69.010 bonds (distance) P-C4' energy: -57.642 flat angles C4'-P-C4' energy: -79.467 flat angles P-C4'-P energy: -50.756 tors. eta vs tors. theta energy: -105.223 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -1456.767815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.767815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.167815 (E_RNA) where: Base-Base interactions energy: -828.357 where: short stacking energy: -347.680 Base-Backbone interact. energy: -0.504 local terms energy: -372.307128 where: bonds (distance) C4'-P energy: -69.266 bonds (distance) P-C4' energy: -63.336 flat angles C4'-P-C4' energy: -79.909 flat angles P-C4'-P energy: -53.633 tors. eta vs tors. theta energy: -106.163 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -1447.550086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.550086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.150086 (E_RNA) where: Base-Base interactions energy: -849.781 where: short stacking energy: -344.693 Base-Backbone interact. energy: -0.883 local terms energy: -339.485849 where: bonds (distance) C4'-P energy: -58.280 bonds (distance) P-C4' energy: -55.705 flat angles C4'-P-C4' energy: -68.221 flat angles P-C4'-P energy: -56.724 tors. eta vs tors. theta energy: -100.555 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -1426.200112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.200112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.800112 (E_RNA) where: Base-Base interactions energy: -814.461 where: short stacking energy: -346.538 Base-Backbone interact. energy: -0.288 local terms energy: -354.050633 where: bonds (distance) C4'-P energy: -58.707 bonds (distance) P-C4' energy: -69.645 flat angles C4'-P-C4' energy: -70.968 flat angles P-C4'-P energy: -50.463 tors. eta vs tors. theta energy: -104.268 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -1365.462092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.462092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.862092 (E_RNA) where: Base-Base interactions energy: -796.282 where: short stacking energy: -319.849 Base-Backbone interact. energy: -3.325 local terms energy: -319.255827 where: bonds (distance) C4'-P energy: -54.259 bonds (distance) P-C4' energy: -51.530 flat angles C4'-P-C4' energy: -67.230 flat angles P-C4'-P energy: -52.767 tors. eta vs tors. theta energy: -93.470 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -1343.375868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.375868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.575868 (E_RNA) where: Base-Base interactions energy: -781.333 where: short stacking energy: -301.122 Base-Backbone interact. energy: -0.306 local terms energy: -307.936649 where: bonds (distance) C4'-P energy: -49.543 bonds (distance) P-C4' energy: -52.511 flat angles C4'-P-C4' energy: -62.983 flat angles P-C4'-P energy: -43.954 tors. eta vs tors. theta energy: -98.946 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -1300.875886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.875886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.475886 (E_RNA) where: Base-Base interactions energy: -737.526 where: short stacking energy: -290.061 Base-Backbone interact. energy: -0.419 local terms energy: -305.530724 where: bonds (distance) C4'-P energy: -63.786 bonds (distance) P-C4' energy: -48.160 flat angles C4'-P-C4' energy: -70.142 flat angles P-C4'-P energy: -38.710 tors. eta vs tors. theta energy: -84.733 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -1262.385147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.385147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.385147 (E_RNA) where: Base-Base interactions energy: -693.788 where: short stacking energy: -277.092 Base-Backbone interact. energy: -0.582 local terms energy: -316.015362 where: bonds (distance) C4'-P energy: -66.350 bonds (distance) P-C4' energy: -62.949 flat angles C4'-P-C4' energy: -61.278 flat angles P-C4'-P energy: -41.356 tors. eta vs tors. theta energy: -84.083 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -1221.208175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.208175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.408175 (E_RNA) where: Base-Base interactions energy: -678.714 where: short stacking energy: -271.517 Base-Backbone interact. energy: 0.896 local terms energy: -289.589420 where: bonds (distance) C4'-P energy: -57.826 bonds (distance) P-C4' energy: -54.327 flat angles C4'-P-C4' energy: -63.065 flat angles P-C4'-P energy: -40.099 tors. eta vs tors. theta energy: -74.272 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1512.254888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.254888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.054888 (E_RNA) where: Base-Base interactions energy: -878.493 where: short stacking energy: -354.178 Base-Backbone interact. energy: 0.452 local terms energy: -375.014463 where: bonds (distance) C4'-P energy: -66.874 bonds (distance) P-C4' energy: -70.316 flat angles C4'-P-C4' energy: -83.989 flat angles P-C4'-P energy: -47.833 tors. eta vs tors. theta energy: -106.002 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1484.587282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.587282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.387282 (E_RNA) where: Base-Base interactions energy: -860.456 where: short stacking energy: -350.863 Base-Backbone interact. energy: 4.597 local terms energy: -369.528298 where: bonds (distance) C4'-P energy: -65.721 bonds (distance) P-C4' energy: -72.923 flat angles C4'-P-C4' energy: -71.037 flat angles P-C4'-P energy: -47.881 tors. eta vs tors. theta energy: -111.966 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -1444.914062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.914062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.114062 (E_RNA) where: Base-Base interactions energy: -844.211 where: short stacking energy: -350.450 Base-Backbone interact. energy: 3.140 local terms energy: -350.042795 where: bonds (distance) C4'-P energy: -59.783 bonds (distance) P-C4' energy: -61.979 flat angles C4'-P-C4' energy: -70.229 flat angles P-C4'-P energy: -52.203 tors. eta vs tors. theta energy: -105.848 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -1433.978966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.978966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.978966 (E_RNA) where: Base-Base interactions energy: -838.616 where: short stacking energy: -342.908 Base-Backbone interact. energy: -0.617 local terms energy: -342.746035 where: bonds (distance) C4'-P energy: -63.461 bonds (distance) P-C4' energy: -49.520 flat angles C4'-P-C4' energy: -67.933 flat angles P-C4'-P energy: -48.541 tors. eta vs tors. theta energy: -113.290 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -1396.239108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.239108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.639108 (E_RNA) where: Base-Base interactions energy: -810.159 where: short stacking energy: -328.463 Base-Backbone interact. energy: 1.741 local terms energy: -332.221094 where: bonds (distance) C4'-P energy: -65.139 bonds (distance) P-C4' energy: -49.146 flat angles C4'-P-C4' energy: -70.353 flat angles P-C4'-P energy: -45.487 tors. eta vs tors. theta energy: -102.096 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -1373.205524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.205524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.405524 (E_RNA) where: Base-Base interactions energy: -802.925 where: short stacking energy: -321.774 Base-Backbone interact. energy: -0.690 local terms energy: -315.790014 where: bonds (distance) C4'-P energy: -59.076 bonds (distance) P-C4' energy: -57.797 flat angles C4'-P-C4' energy: -60.306 flat angles P-C4'-P energy: -38.591 tors. eta vs tors. theta energy: -100.022 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -1382.082044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.082044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.882044 (E_RNA) where: Base-Base interactions energy: -802.812 where: short stacking energy: -317.230 Base-Backbone interact. energy: -0.654 local terms energy: -328.416503 where: bonds (distance) C4'-P energy: -53.678 bonds (distance) P-C4' energy: -51.823 flat angles C4'-P-C4' energy: -76.512 flat angles P-C4'-P energy: -50.502 tors. eta vs tors. theta energy: -95.902 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -1273.804571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.804571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.404571 (E_RNA) where: Base-Base interactions energy: -726.607 where: short stacking energy: -292.584 Base-Backbone interact. energy: 0.497 local terms energy: -290.293983 where: bonds (distance) C4'-P energy: -50.622 bonds (distance) P-C4' energy: -60.053 flat angles C4'-P-C4' energy: -59.111 flat angles P-C4'-P energy: -46.337 tors. eta vs tors. theta energy: -74.171 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -1258.109148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.109148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.309148 (E_RNA) where: Base-Base interactions energy: -706.664 where: short stacking energy: -284.603 Base-Backbone interact. energy: -1.733 local terms energy: -295.912291 where: bonds (distance) C4'-P energy: -58.859 bonds (distance) P-C4' energy: -65.357 flat angles C4'-P-C4' energy: -56.781 flat angles P-C4'-P energy: -44.705 tors. eta vs tors. theta energy: -70.209 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -1239.255343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.255343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.455343 (E_RNA) where: Base-Base interactions energy: -704.599 where: short stacking energy: -273.690 Base-Backbone interact. energy: -1.873 local terms energy: -278.984133 where: bonds (distance) C4'-P energy: -47.813 bonds (distance) P-C4' energy: -54.929 flat angles C4'-P-C4' energy: -65.356 flat angles P-C4'-P energy: -38.611 tors. eta vs tors. theta energy: -72.275 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1502.495535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.495535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.295535 (E_RNA) where: Base-Base interactions energy: -864.139 where: short stacking energy: -352.736 Base-Backbone interact. energy: -0.595 local terms energy: -378.561644 where: bonds (distance) C4'-P energy: -66.881 bonds (distance) P-C4' energy: -69.743 flat angles C4'-P-C4' energy: -82.272 flat angles P-C4'-P energy: -51.095 tors. eta vs tors. theta energy: -108.571 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1507.499281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.499281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.899281 (E_RNA) where: Base-Base interactions energy: -888.312 where: short stacking energy: -350.728 Base-Backbone interact. energy: -3.848 local terms energy: -359.738694 where: bonds (distance) C4'-P energy: -57.632 bonds (distance) P-C4' energy: -70.821 flat angles C4'-P-C4' energy: -77.201 flat angles P-C4'-P energy: -41.898 tors. eta vs tors. theta energy: -112.187 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -1460.809126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.809126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.409126 (E_RNA) where: Base-Base interactions energy: -849.937 where: short stacking energy: -353.522 Base-Backbone interact. energy: -1.854 local terms energy: -351.618566 where: bonds (distance) C4'-P energy: -57.922 bonds (distance) P-C4' energy: -67.396 flat angles C4'-P-C4' energy: -76.697 flat angles P-C4'-P energy: -49.791 tors. eta vs tors. theta energy: -99.812 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -1426.778578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.778578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.178578 (E_RNA) where: Base-Base interactions energy: -804.469 where: short stacking energy: -327.114 Base-Backbone interact. energy: -0.958 local terms energy: -365.751782 where: bonds (distance) C4'-P energy: -68.874 bonds (distance) P-C4' energy: -66.950 flat angles C4'-P-C4' energy: -79.263 flat angles P-C4'-P energy: -44.549 tors. eta vs tors. theta energy: -106.117 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -1416.871967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.871967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.871967 (E_RNA) where: Base-Base interactions energy: -815.465 where: short stacking energy: -342.332 Base-Backbone interact. energy: -1.207 local terms energy: -348.200115 where: bonds (distance) C4'-P energy: -58.298 bonds (distance) P-C4' energy: -62.221 flat angles C4'-P-C4' energy: -77.752 flat angles P-C4'-P energy: -46.971 tors. eta vs tors. theta energy: -102.958 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -1351.584309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.584309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.384309 (E_RNA) where: Base-Base interactions energy: -784.156 where: short stacking energy: -313.163 Base-Backbone interact. energy: -0.597 local terms energy: -316.631933 where: bonds (distance) C4'-P energy: -47.919 bonds (distance) P-C4' energy: -66.268 flat angles C4'-P-C4' energy: -61.085 flat angles P-C4'-P energy: -44.968 tors. eta vs tors. theta energy: -96.392 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -1314.524124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.524124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.724124 (E_RNA) where: Base-Base interactions energy: -749.375 where: short stacking energy: -289.265 Base-Backbone interact. energy: -1.664 local terms energy: -309.685394 where: bonds (distance) C4'-P energy: -61.135 bonds (distance) P-C4' energy: -52.512 flat angles C4'-P-C4' energy: -68.826 flat angles P-C4'-P energy: -41.171 tors. eta vs tors. theta energy: -86.040 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -1329.337898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.337898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.937898 (E_RNA) where: Base-Base interactions energy: -762.690 where: short stacking energy: -325.519 Base-Backbone interact. energy: 0.798 local terms energy: -310.045844 where: bonds (distance) C4'-P energy: -52.227 bonds (distance) P-C4' energy: -57.530 flat angles C4'-P-C4' energy: -63.406 flat angles P-C4'-P energy: -46.188 tors. eta vs tors. theta energy: -90.694 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -1266.929462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.929462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.129462 (E_RNA) where: Base-Base interactions energy: -721.550 where: short stacking energy: -293.508 Base-Backbone interact. energy: -0.941 local terms energy: -290.638119 where: bonds (distance) C4'-P energy: -55.762 bonds (distance) P-C4' energy: -55.517 flat angles C4'-P-C4' energy: -64.256 flat angles P-C4'-P energy: -42.270 tors. eta vs tors. theta energy: -72.832 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -1230.562219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.562219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.362219 (E_RNA) where: Base-Base interactions energy: -705.383 where: short stacking energy: -276.016 Base-Backbone interact. energy: -0.397 local terms energy: -274.581524 where: bonds (distance) C4'-P energy: -42.577 bonds (distance) P-C4' energy: -57.000 flat angles C4'-P-C4' energy: -64.449 flat angles P-C4'-P energy: -36.509 tors. eta vs tors. theta energy: -74.047 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1510.002052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.002052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.402052 (E_RNA) where: Base-Base interactions energy: -883.635 where: short stacking energy: -356.690 Base-Backbone interact. energy: 1.892 local terms energy: -372.659634 where: bonds (distance) C4'-P energy: -70.618 bonds (distance) P-C4' energy: -73.399 flat angles C4'-P-C4' energy: -71.047 flat angles P-C4'-P energy: -47.518 tors. eta vs tors. theta energy: -110.077 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1510.493967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.493967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.093967 (E_RNA) where: Base-Base interactions energy: -876.335 where: short stacking energy: -345.685 Base-Backbone interact. energy: -0.379 local terms energy: -376.380704 where: bonds (distance) C4'-P energy: -76.542 bonds (distance) P-C4' energy: -63.938 flat angles C4'-P-C4' energy: -74.659 flat angles P-C4'-P energy: -48.354 tors. eta vs tors. theta energy: -112.888 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -1477.102760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.102760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.902760 (E_RNA) where: Base-Base interactions energy: -855.603 where: short stacking energy: -343.845 Base-Backbone interact. energy: -1.712 local terms energy: -360.588229 where: bonds (distance) C4'-P energy: -70.791 bonds (distance) P-C4' energy: -55.616 flat angles C4'-P-C4' energy: -77.807 flat angles P-C4'-P energy: -48.211 tors. eta vs tors. theta energy: -108.164 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -1413.175024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.175024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.375024 (E_RNA) where: Base-Base interactions energy: -808.971 where: short stacking energy: -327.051 Base-Backbone interact. energy: -0.587 local terms energy: -349.817547 where: bonds (distance) C4'-P energy: -65.612 bonds (distance) P-C4' energy: -72.507 flat angles C4'-P-C4' energy: -74.479 flat angles P-C4'-P energy: -37.428 tors. eta vs tors. theta energy: -99.791 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -1401.565578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.565578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.965578 (E_RNA) where: Base-Base interactions energy: -800.126 where: short stacking energy: -332.824 Base-Backbone interact. energy: -1.120 local terms energy: -344.720332 where: bonds (distance) C4'-P energy: -55.764 bonds (distance) P-C4' energy: -60.603 flat angles C4'-P-C4' energy: -74.915 flat angles P-C4'-P energy: -52.223 tors. eta vs tors. theta energy: -101.215 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -1383.226033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.226033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.826033 (E_RNA) where: Base-Base interactions energy: -784.567 where: short stacking energy: -325.316 Base-Backbone interact. energy: -0.840 local terms energy: -340.419104 where: bonds (distance) C4'-P energy: -60.670 bonds (distance) P-C4' energy: -56.747 flat angles C4'-P-C4' energy: -67.929 flat angles P-C4'-P energy: -52.891 tors. eta vs tors. theta energy: -102.182 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -1299.610067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.610067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.010067 (E_RNA) where: Base-Base interactions energy: -732.289 where: short stacking energy: -287.723 Base-Backbone interact. energy: -0.947 local terms energy: -319.774071 where: bonds (distance) C4'-P energy: -67.354 bonds (distance) P-C4' energy: -57.945 flat angles C4'-P-C4' energy: -69.452 flat angles P-C4'-P energy: -50.500 tors. eta vs tors. theta energy: -74.523 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -1330.057515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.057515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.257515 (E_RNA) where: Base-Base interactions energy: -770.669 where: short stacking energy: -324.504 Base-Backbone interact. energy: -0.743 local terms energy: -304.845837 where: bonds (distance) C4'-P energy: -39.705 bonds (distance) P-C4' energy: -55.661 flat angles C4'-P-C4' energy: -69.550 flat angles P-C4'-P energy: -44.925 tors. eta vs tors. theta energy: -95.004 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -1287.940265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.940265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.140265 (E_RNA) where: Base-Base interactions energy: -748.597 where: short stacking energy: -297.462 Base-Backbone interact. energy: -1.057 local terms energy: -284.486302 where: bonds (distance) C4'-P energy: -55.487 bonds (distance) P-C4' energy: -45.532 flat angles C4'-P-C4' energy: -67.164 flat angles P-C4'-P energy: -32.057 tors. eta vs tors. theta energy: -84.248 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -1247.080270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.080270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.280270 (E_RNA) where: Base-Base interactions energy: -711.833 where: short stacking energy: -287.269 Base-Backbone interact. energy: -1.009 local terms energy: -280.438575 where: bonds (distance) C4'-P energy: -51.435 bonds (distance) P-C4' energy: -50.850 flat angles C4'-P-C4' energy: -62.931 flat angles P-C4'-P energy: -38.319 tors. eta vs tors. theta energy: -76.903 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1516.742687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.742687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.142687 (E_RNA) where: Base-Base interactions energy: -886.949 where: short stacking energy: -358.348 Base-Backbone interact. energy: -0.680 local terms energy: -373.513916 where: bonds (distance) C4'-P energy: -65.474 bonds (distance) P-C4' energy: -64.458 flat angles C4'-P-C4' energy: -81.909 flat angles P-C4'-P energy: -55.521 tors. eta vs tors. theta energy: -106.153 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1500.747713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.747713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.147713 (E_RNA) where: Base-Base interactions energy: -876.882 where: short stacking energy: -351.736 Base-Backbone interact. energy: -1.448 local terms energy: -366.817927 where: bonds (distance) C4'-P energy: -62.270 bonds (distance) P-C4' energy: -63.277 flat angles C4'-P-C4' energy: -75.054 flat angles P-C4'-P energy: -55.649 tors. eta vs tors. theta energy: -110.567 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -1468.840070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.840070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.240070 (E_RNA) where: Base-Base interactions energy: -848.668 where: short stacking energy: -344.141 Base-Backbone interact. energy: 0.897 local terms energy: -365.468821 where: bonds (distance) C4'-P energy: -56.385 bonds (distance) P-C4' energy: -75.047 flat angles C4'-P-C4' energy: -80.976 flat angles P-C4'-P energy: -40.390 tors. eta vs tors. theta energy: -112.671 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -1403.849363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.849363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.449363 (E_RNA) where: Base-Base interactions energy: -815.857 where: short stacking energy: -314.040 Base-Backbone interact. energy: -1.220 local terms energy: -329.372355 where: bonds (distance) C4'-P energy: -59.325 bonds (distance) P-C4' energy: -64.386 flat angles C4'-P-C4' energy: -65.247 flat angles P-C4'-P energy: -50.732 tors. eta vs tors. theta energy: -89.683 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -1413.751972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.751972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.751972 (E_RNA) where: Base-Base interactions energy: -799.588 where: short stacking energy: -338.567 Base-Backbone interact. energy: -0.718 local terms energy: -361.446352 where: bonds (distance) C4'-P energy: -69.434 bonds (distance) P-C4' energy: -62.031 flat angles C4'-P-C4' energy: -73.727 flat angles P-C4'-P energy: -47.483 tors. eta vs tors. theta energy: -108.771 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -1372.968490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.968490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.568490 (E_RNA) where: Base-Base interactions energy: -782.681 where: short stacking energy: -324.925 Base-Backbone interact. energy: -1.263 local terms energy: -340.623879 where: bonds (distance) C4'-P energy: -62.849 bonds (distance) P-C4' energy: -63.618 flat angles C4'-P-C4' energy: -67.617 flat angles P-C4'-P energy: -49.888 tors. eta vs tors. theta energy: -96.652 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -1323.525671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.525671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.725671 (E_RNA) where: Base-Base interactions energy: -751.173 where: short stacking energy: -293.940 Base-Backbone interact. energy: -0.873 local terms energy: -317.679768 where: bonds (distance) C4'-P energy: -52.164 bonds (distance) P-C4' energy: -66.304 flat angles C4'-P-C4' energy: -57.971 flat angles P-C4'-P energy: -53.058 tors. eta vs tors. theta energy: -88.182 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -1263.220236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.220236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.620236 (E_RNA) where: Base-Base interactions energy: -719.285 where: short stacking energy: -263.465 Base-Backbone interact. energy: -0.834 local terms energy: -287.501379 where: bonds (distance) C4'-P energy: -48.551 bonds (distance) P-C4' energy: -64.228 flat angles C4'-P-C4' energy: -62.232 flat angles P-C4'-P energy: -37.264 tors. eta vs tors. theta energy: -75.226 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -1315.323905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.323905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.923905 (E_RNA) where: Base-Base interactions energy: -759.391 where: short stacking energy: -299.098 Base-Backbone interact. energy: -0.728 local terms energy: -297.804285 where: bonds (distance) C4'-P energy: -56.248 bonds (distance) P-C4' energy: -44.977 flat angles C4'-P-C4' energy: -62.006 flat angles P-C4'-P energy: -39.121 tors. eta vs tors. theta energy: -95.451 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -1245.945921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.945921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.545921 (E_RNA) where: Base-Base interactions energy: -706.208 where: short stacking energy: -284.365 Base-Backbone interact. energy: -1.859 local terms energy: -280.478856 where: bonds (distance) C4'-P energy: -45.268 bonds (distance) P-C4' energy: -53.044 flat angles C4'-P-C4' energy: -62.998 flat angles P-C4'-P energy: -45.823 tors. eta vs tors. theta energy: -73.346 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1539.201493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.201493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.801493 (E_RNA) where: Base-Base interactions energy: -905.684 where: short stacking energy: -369.550 Base-Backbone interact. energy: 0.532 local terms energy: -376.649450 where: bonds (distance) C4'-P energy: -66.257 bonds (distance) P-C4' energy: -71.033 flat angles C4'-P-C4' energy: -78.085 flat angles P-C4'-P energy: -55.478 tors. eta vs tors. theta energy: -105.797 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -1505.471628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.471628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.071628 (E_RNA) where: Base-Base interactions energy: -869.876 where: short stacking energy: -356.433 Base-Backbone interact. energy: -0.806 local terms energy: -377.389691 where: bonds (distance) C4'-P energy: -71.228 bonds (distance) P-C4' energy: -68.617 flat angles C4'-P-C4' energy: -70.524 flat angles P-C4'-P energy: -61.871 tors. eta vs tors. theta energy: -105.150 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -1465.243338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.243338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.443338 (E_RNA) where: Base-Base interactions energy: -844.777 where: short stacking energy: -350.082 Base-Backbone interact. energy: -2.028 local terms energy: -364.637794 where: bonds (distance) C4'-P energy: -67.835 bonds (distance) P-C4' energy: -66.316 flat angles C4'-P-C4' energy: -75.267 flat angles P-C4'-P energy: -57.086 tors. eta vs tors. theta energy: -98.133 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -1457.166598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.166598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.766598 (E_RNA) where: Base-Base interactions energy: -836.868 where: short stacking energy: -354.062 Base-Backbone interact. energy: -1.229 local terms energy: -361.669318 where: bonds (distance) C4'-P energy: -66.996 bonds (distance) P-C4' energy: -62.777 flat angles C4'-P-C4' energy: -78.042 flat angles P-C4'-P energy: -49.803 tors. eta vs tors. theta energy: -104.052 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -1406.811593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.811593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.011593 (E_RNA) where: Base-Base interactions energy: -807.611 where: short stacking energy: -326.870 Base-Backbone interact. energy: -1.848 local terms energy: -343.553420 where: bonds (distance) C4'-P energy: -66.186 bonds (distance) P-C4' energy: -52.908 flat angles C4'-P-C4' energy: -81.560 flat angles P-C4'-P energy: -46.634 tors. eta vs tors. theta energy: -96.265 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -1322.214825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.214825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.614825 (E_RNA) where: Base-Base interactions energy: -758.589 where: short stacking energy: -307.982 Base-Backbone interact. energy: -0.762 local terms energy: -307.263465 where: bonds (distance) C4'-P energy: -50.811 bonds (distance) P-C4' energy: -54.792 flat angles C4'-P-C4' energy: -69.801 flat angles P-C4'-P energy: -47.014 tors. eta vs tors. theta energy: -84.846 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -1345.374241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.374241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.174241 (E_RNA) where: Base-Base interactions energy: -764.158 where: short stacking energy: -320.389 Base-Backbone interact. energy: -0.560 local terms energy: -330.455681 where: bonds (distance) C4'-P energy: -60.468 bonds (distance) P-C4' energy: -55.008 flat angles C4'-P-C4' energy: -73.378 flat angles P-C4'-P energy: -44.154 tors. eta vs tors. theta energy: -97.447 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -1352.576607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.576607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.576607 (E_RNA) where: Base-Base interactions energy: -780.566 where: short stacking energy: -310.276 Base-Backbone interact. energy: -1.833 local terms energy: -318.177288 where: bonds (distance) C4'-P energy: -60.559 bonds (distance) P-C4' energy: -63.657 flat angles C4'-P-C4' energy: -59.820 flat angles P-C4'-P energy: -40.686 tors. eta vs tors. theta energy: -93.456 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -1217.312715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.312715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.512715 (E_RNA) where: Base-Base interactions energy: -686.653 where: short stacking energy: -264.989 Base-Backbone interact. energy: -2.099 local terms energy: -274.761381 where: bonds (distance) C4'-P energy: -57.798 bonds (distance) P-C4' energy: -50.175 flat angles C4'-P-C4' energy: -60.307 flat angles P-C4'-P energy: -43.257 tors. eta vs tors. theta energy: -63.224 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -1223.071788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.071788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.471788 (E_RNA) where: Base-Base interactions energy: -699.411 where: short stacking energy: -259.929 Base-Backbone interact. energy: -1.649 local terms energy: -266.411825 where: bonds (distance) C4'-P energy: -47.639 bonds (distance) P-C4' energy: -55.016 flat angles C4'-P-C4' energy: -47.894 flat angles P-C4'-P energy: -38.641 tors. eta vs tors. theta energy: -77.222 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1522.916069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.916069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.916069 (E_RNA) where: Base-Base interactions energy: -882.784 where: short stacking energy: -346.916 Base-Backbone interact. energy: -0.919 local terms energy: -387.213074 where: bonds (distance) C4'-P energy: -73.130 bonds (distance) P-C4' energy: -70.152 flat angles C4'-P-C4' energy: -83.990 flat angles P-C4'-P energy: -56.193 tors. eta vs tors. theta energy: -103.747 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -1506.093930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.093930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.293930 (E_RNA) where: Base-Base interactions energy: -889.059 where: short stacking energy: -366.488 Base-Backbone interact. energy: -1.094 local terms energy: -362.140767 where: bonds (distance) C4'-P energy: -62.551 bonds (distance) P-C4' energy: -61.065 flat angles C4'-P-C4' energy: -81.074 flat angles P-C4'-P energy: -51.359 tors. eta vs tors. theta energy: -106.091 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -1464.541859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.541859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.941859 (E_RNA) where: Base-Base interactions energy: -859.553 where: short stacking energy: -349.880 Base-Backbone interact. energy: -2.232 local terms energy: -347.156567 where: bonds (distance) C4'-P energy: -59.528 bonds (distance) P-C4' energy: -55.746 flat angles C4'-P-C4' energy: -79.673 flat angles P-C4'-P energy: -50.804 tors. eta vs tors. theta energy: -101.405 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -1460.923945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.923945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.523945 (E_RNA) where: Base-Base interactions energy: -842.068 where: short stacking energy: -367.106 Base-Backbone interact. energy: 0.548 local terms energy: -362.004320 where: bonds (distance) C4'-P energy: -63.464 bonds (distance) P-C4' energy: -65.854 flat angles C4'-P-C4' energy: -79.617 flat angles P-C4'-P energy: -48.774 tors. eta vs tors. theta energy: -104.296 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -1395.562027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.562027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.162027 (E_RNA) where: Base-Base interactions energy: -777.309 where: short stacking energy: -324.939 Base-Backbone interact. energy: 0.063 local terms energy: -360.916708 where: bonds (distance) C4'-P energy: -70.121 bonds (distance) P-C4' energy: -62.148 flat angles C4'-P-C4' energy: -76.208 flat angles P-C4'-P energy: -50.599 tors. eta vs tors. theta energy: -101.841 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -1362.417444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.417444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.817444 (E_RNA) where: Base-Base interactions energy: -774.311 where: short stacking energy: -309.801 Base-Backbone interact. energy: 0.019 local terms energy: -332.525922 where: bonds (distance) C4'-P energy: -56.825 bonds (distance) P-C4' energy: -69.284 flat angles C4'-P-C4' energy: -74.780 flat angles P-C4'-P energy: -43.758 tors. eta vs tors. theta energy: -87.878 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -1343.003168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.003168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.203168 (E_RNA) where: Base-Base interactions energy: -776.031 where: short stacking energy: -309.887 Base-Backbone interact. energy: -0.378 local terms energy: -312.794909 where: bonds (distance) C4'-P energy: -54.302 bonds (distance) P-C4' energy: -62.641 flat angles C4'-P-C4' energy: -63.566 flat angles P-C4'-P energy: -43.487 tors. eta vs tors. theta energy: -88.799 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -1309.782386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.782386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.182386 (E_RNA) where: Base-Base interactions energy: -759.082 where: short stacking energy: -305.370 Base-Backbone interact. energy: -0.887 local terms energy: -294.213464 where: bonds (distance) C4'-P energy: -53.810 bonds (distance) P-C4' energy: -36.128 flat angles C4'-P-C4' energy: -63.021 flat angles P-C4'-P energy: -46.604 tors. eta vs tors. theta energy: -94.650 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -1259.003333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.003333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.603333 (E_RNA) where: Base-Base interactions energy: -725.968 where: short stacking energy: -282.726 Base-Backbone interact. energy: 0.826 local terms energy: -285.461872 where: bonds (distance) C4'-P energy: -59.904 bonds (distance) P-C4' energy: -61.493 flat angles C4'-P-C4' energy: -65.491 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -76.956 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -1230.447296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.447296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.447296 (E_RNA) where: Base-Base interactions energy: -692.102 where: short stacking energy: -274.859 Base-Backbone interact. energy: 0.184 local terms energy: -295.529762 where: bonds (distance) C4'-P energy: -52.869 bonds (distance) P-C4' energy: -63.376 flat angles C4'-P-C4' energy: -66.885 flat angles P-C4'-P energy: -33.818 tors. eta vs tors. theta energy: -78.582 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1511.919873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.919873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.719873 (E_RNA) where: Base-Base interactions energy: -889.600 where: short stacking energy: -364.050 Base-Backbone interact. energy: -0.087 local terms energy: -363.033088 where: bonds (distance) C4'-P energy: -63.671 bonds (distance) P-C4' energy: -69.294 flat angles C4'-P-C4' energy: -78.765 flat angles P-C4'-P energy: -44.772 tors. eta vs tors. theta energy: -106.530 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1503.362068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.362068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.762068 (E_RNA) where: Base-Base interactions energy: -872.579 where: short stacking energy: -360.971 Base-Backbone interact. energy: -3.017 local terms energy: -372.166339 where: bonds (distance) C4'-P energy: -71.495 bonds (distance) P-C4' energy: -63.716 flat angles C4'-P-C4' energy: -75.412 flat angles P-C4'-P energy: -54.049 tors. eta vs tors. theta energy: -107.494 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -1446.028020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.028020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.628020 (E_RNA) where: Base-Base interactions energy: -823.298 where: short stacking energy: -338.325 Base-Backbone interact. energy: -1.035 local terms energy: -364.295228 where: bonds (distance) C4'-P energy: -60.955 bonds (distance) P-C4' energy: -66.064 flat angles C4'-P-C4' energy: -73.576 flat angles P-C4'-P energy: -58.335 tors. eta vs tors. theta energy: -105.366 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -1452.564763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.564763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.164763 (E_RNA) where: Base-Base interactions energy: -831.748 where: short stacking energy: -340.939 Base-Backbone interact. energy: 0.090 local terms energy: -363.506457 where: bonds (distance) C4'-P energy: -64.376 bonds (distance) P-C4' energy: -66.353 flat angles C4'-P-C4' energy: -77.064 flat angles P-C4'-P energy: -48.711 tors. eta vs tors. theta energy: -107.003 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -1413.230858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.230858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.430858 (E_RNA) where: Base-Base interactions energy: -829.321 where: short stacking energy: -334.573 Base-Backbone interact. energy: -1.067 local terms energy: -329.042962 where: bonds (distance) C4'-P energy: -52.157 bonds (distance) P-C4' energy: -61.750 flat angles C4'-P-C4' energy: -68.177 flat angles P-C4'-P energy: -45.486 tors. eta vs tors. theta energy: -101.473 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -1354.553965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.553965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.553965 (E_RNA) where: Base-Base interactions energy: -783.171 where: short stacking energy: -316.393 Base-Backbone interact. energy: -0.001 local terms energy: -319.381876 where: bonds (distance) C4'-P energy: -56.841 bonds (distance) P-C4' energy: -67.559 flat angles C4'-P-C4' energy: -61.258 flat angles P-C4'-P energy: -38.067 tors. eta vs tors. theta energy: -95.656 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -1313.122192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.122192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.322192 (E_RNA) where: Base-Base interactions energy: -757.518 where: short stacking energy: -305.866 Base-Backbone interact. energy: 0.414 local terms energy: -302.218199 where: bonds (distance) C4'-P energy: -60.776 bonds (distance) P-C4' energy: -52.724 flat angles C4'-P-C4' energy: -66.173 flat angles P-C4'-P energy: -36.647 tors. eta vs tors. theta energy: -85.898 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -1312.467203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.467203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.867203 (E_RNA) where: Base-Base interactions energy: -757.505 where: short stacking energy: -305.066 Base-Backbone interact. energy: -0.829 local terms energy: -307.532780 where: bonds (distance) C4'-P energy: -54.582 bonds (distance) P-C4' energy: -55.432 flat angles C4'-P-C4' energy: -68.039 flat angles P-C4'-P energy: -38.080 tors. eta vs tors. theta energy: -91.399 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -1243.564285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.564285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.364285 (E_RNA) where: Base-Base interactions energy: -673.724 where: short stacking energy: -266.955 Base-Backbone interact. energy: -2.298 local terms energy: -317.342251 where: bonds (distance) C4'-P energy: -58.682 bonds (distance) P-C4' energy: -68.097 flat angles C4'-P-C4' energy: -67.732 flat angles P-C4'-P energy: -38.846 tors. eta vs tors. theta energy: -83.984 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -1233.340789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.340789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.140789 (E_RNA) where: Base-Base interactions energy: -711.886 where: short stacking energy: -283.756 Base-Backbone interact. energy: -0.949 local terms energy: -270.305764 where: bonds (distance) C4'-P energy: -44.668 bonds (distance) P-C4' energy: -44.881 flat angles C4'-P-C4' energy: -65.433 flat angles P-C4'-P energy: -29.514 tors. eta vs tors. theta energy: -85.809 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1529.442726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.442726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.242726 (E_RNA) where: Base-Base interactions energy: -893.622 where: short stacking energy: -351.285 Base-Backbone interact. energy: -1.084 local terms energy: -375.536145 where: bonds (distance) C4'-P energy: -65.850 bonds (distance) P-C4' energy: -72.737 flat angles C4'-P-C4' energy: -84.903 flat angles P-C4'-P energy: -44.378 tors. eta vs tors. theta energy: -107.669 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1504.776242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.776242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.176242 (E_RNA) where: Base-Base interactions energy: -883.300 where: short stacking energy: -366.118 Base-Backbone interact. energy: 0.618 local terms energy: -366.494426 where: bonds (distance) C4'-P energy: -63.281 bonds (distance) P-C4' energy: -66.523 flat angles C4'-P-C4' energy: -80.453 flat angles P-C4'-P energy: -51.290 tors. eta vs tors. theta energy: -104.947 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -1478.350443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.350443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.150443 (E_RNA) where: Base-Base interactions energy: -846.380 where: short stacking energy: -349.578 Base-Backbone interact. energy: -0.595 local terms energy: -372.175193 where: bonds (distance) C4'-P energy: -61.795 bonds (distance) P-C4' energy: -67.882 flat angles C4'-P-C4' energy: -77.700 flat angles P-C4'-P energy: -50.812 tors. eta vs tors. theta energy: -113.986 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -1429.369697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.369697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.169697 (E_RNA) where: Base-Base interactions energy: -820.894 where: short stacking energy: -343.862 Base-Backbone interact. energy: -0.362 local terms energy: -348.913931 where: bonds (distance) C4'-P energy: -53.360 bonds (distance) P-C4' energy: -65.965 flat angles C4'-P-C4' energy: -72.414 flat angles P-C4'-P energy: -57.122 tors. eta vs tors. theta energy: -100.052 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -1429.955803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.955803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.755803 (E_RNA) where: Base-Base interactions energy: -815.202 where: short stacking energy: -340.002 Base-Backbone interact. energy: 1.753 local terms energy: -357.306622 where: bonds (distance) C4'-P energy: -56.255 bonds (distance) P-C4' energy: -72.616 flat angles C4'-P-C4' energy: -70.636 flat angles P-C4'-P energy: -52.295 tors. eta vs tors. theta energy: -105.505 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -1379.742288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.742288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.342288 (E_RNA) where: Base-Base interactions energy: -796.245 where: short stacking energy: -345.001 Base-Backbone interact. energy: -1.552 local terms energy: -324.544519 where: bonds (distance) C4'-P energy: -54.627 bonds (distance) P-C4' energy: -54.030 flat angles C4'-P-C4' energy: -70.395 flat angles P-C4'-P energy: -40.762 tors. eta vs tors. theta energy: -104.732 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -1336.700487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.700487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.100487 (E_RNA) where: Base-Base interactions energy: -758.716 where: short stacking energy: -308.804 Base-Backbone interact. energy: 1.637 local terms energy: -324.021512 where: bonds (distance) C4'-P energy: -48.229 bonds (distance) P-C4' energy: -54.564 flat angles C4'-P-C4' energy: -72.033 flat angles P-C4'-P energy: -52.843 tors. eta vs tors. theta energy: -96.353 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -1281.973569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.973569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.373569 (E_RNA) where: Base-Base interactions energy: -731.784 where: short stacking energy: -303.364 Base-Backbone interact. energy: 0.715 local terms energy: -295.304825 where: bonds (distance) C4'-P energy: -44.154 bonds (distance) P-C4' energy: -58.623 flat angles C4'-P-C4' energy: -64.266 flat angles P-C4'-P energy: -44.059 tors. eta vs tors. theta energy: -84.202 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -1253.867251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.867251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.867251 (E_RNA) where: Base-Base interactions energy: -730.846 where: short stacking energy: -296.437 Base-Backbone interact. energy: -0.231 local terms energy: -270.790281 where: bonds (distance) C4'-P energy: -64.246 bonds (distance) P-C4' energy: -49.181 flat angles C4'-P-C4' energy: -55.675 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -74.719 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -1237.290601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.290601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.890601 (E_RNA) where: Base-Base interactions energy: -706.357 where: short stacking energy: -284.829 Base-Backbone interact. energy: -0.630 local terms energy: -281.903313 where: bonds (distance) C4'-P energy: -50.571 bonds (distance) P-C4' energy: -52.991 flat angles C4'-P-C4' energy: -58.433 flat angles P-C4'-P energy: -43.675 tors. eta vs tors. theta energy: -76.233 Dist. restrs. and SS energy: -248.400 (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: 3 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1542.781082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.781082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.181082 (E_RNA) where: Base-Base interactions energy: -912.134 where: short stacking energy: -361.064 Base-Backbone interact. energy: -1.279 local terms energy: -373.767771 where: bonds (distance) C4'-P energy: -66.667 bonds (distance) P-C4' energy: -71.804 flat angles C4'-P-C4' energy: -75.622 flat angles P-C4'-P energy: -50.910 tors. eta vs tors. theta energy: -108.764 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1489.161959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.161959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.161959 (E_RNA) where: Base-Base interactions energy: -860.130 where: short stacking energy: -354.769 Base-Backbone interact. energy: -0.459 local terms energy: -376.573171 where: bonds (distance) C4'-P energy: -65.041 bonds (distance) P-C4' energy: -63.010 flat angles C4'-P-C4' energy: -74.588 flat angles P-C4'-P energy: -59.665 tors. eta vs tors. theta energy: -114.269 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -1469.363483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.363483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.763483 (E_RNA) where: Base-Base interactions energy: -848.146 where: short stacking energy: -352.058 Base-Backbone interact. energy: -1.521 local terms energy: -364.095581 where: bonds (distance) C4'-P energy: -68.918 bonds (distance) P-C4' energy: -61.748 flat angles C4'-P-C4' energy: -78.861 flat angles P-C4'-P energy: -49.475 tors. eta vs tors. theta energy: -105.094 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -1414.754312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.754312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.354312 (E_RNA) where: Base-Base interactions energy: -808.476 where: short stacking energy: -325.548 Base-Backbone interact. energy: -0.661 local terms energy: -348.217059 where: bonds (distance) C4'-P energy: -64.120 bonds (distance) P-C4' energy: -53.268 flat angles C4'-P-C4' energy: -76.431 flat angles P-C4'-P energy: -54.457 tors. eta vs tors. theta energy: -99.942 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -1404.390228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.390228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.390228 (E_RNA) where: Base-Base interactions energy: -813.612 where: short stacking energy: -329.394 Base-Backbone interact. energy: -1.673 local terms energy: -337.104817 where: bonds (distance) C4'-P energy: -50.190 bonds (distance) P-C4' energy: -67.276 flat angles C4'-P-C4' energy: -70.318 flat angles P-C4'-P energy: -47.722 tors. eta vs tors. theta energy: -101.599 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -1389.920464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.920464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.120464 (E_RNA) where: Base-Base interactions energy: -799.700 where: short stacking energy: -322.411 Base-Backbone interact. energy: 1.111 local terms energy: -337.531735 where: bonds (distance) C4'-P energy: -58.802 bonds (distance) P-C4' energy: -58.265 flat angles C4'-P-C4' energy: -70.671 flat angles P-C4'-P energy: -43.278 tors. eta vs tors. theta energy: -106.515 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -1329.167622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.167622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.167622 (E_RNA) where: Base-Base interactions energy: -775.474 where: short stacking energy: -315.640 Base-Backbone interact. energy: -1.139 local terms energy: -300.554419 where: bonds (distance) C4'-P energy: -64.978 bonds (distance) P-C4' energy: -49.847 flat angles C4'-P-C4' energy: -55.048 flat angles P-C4'-P energy: -45.189 tors. eta vs tors. theta energy: -85.493 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -1308.927214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.927214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.727214 (E_RNA) where: Base-Base interactions energy: -753.312 where: short stacking energy: -293.461 Base-Backbone interact. energy: -0.033 local terms energy: -296.382805 where: bonds (distance) C4'-P energy: -55.803 bonds (distance) P-C4' energy: -54.202 flat angles C4'-P-C4' energy: -57.036 flat angles P-C4'-P energy: -43.238 tors. eta vs tors. theta energy: -86.103 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -1276.565796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.565796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.165796 (E_RNA) where: Base-Base interactions energy: -703.245 where: short stacking energy: -282.282 Base-Backbone interact. energy: -1.751 local terms energy: -314.169918 where: bonds (distance) C4'-P energy: -54.942 bonds (distance) P-C4' energy: -49.552 flat angles C4'-P-C4' energy: -68.627 flat angles P-C4'-P energy: -54.787 tors. eta vs tors. theta energy: -86.262 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -1200.666593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.666593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.466593 (E_RNA) where: Base-Base interactions energy: -690.054 where: short stacking energy: -261.369 Base-Backbone interact. energy: -1.487 local terms energy: -267.925538 where: bonds (distance) C4'-P energy: -40.349 bonds (distance) P-C4' energy: -51.463 flat angles C4'-P-C4' energy: -61.656 flat angles P-C4'-P energy: -41.497 tors. eta vs tors. theta energy: -72.961 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1532.090147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.090147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.690147 (E_RNA) where: Base-Base interactions energy: -897.157 where: short stacking energy: -361.604 Base-Backbone interact. energy: -1.642 local terms energy: -375.891031 where: bonds (distance) C4'-P energy: -67.646 bonds (distance) P-C4' energy: -73.123 flat angles C4'-P-C4' energy: -73.709 flat angles P-C4'-P energy: -52.704 tors. eta vs tors. theta energy: -108.709 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1490.021841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.021841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.221841 (E_RNA) where: Base-Base interactions energy: -872.259 where: short stacking energy: -370.566 Base-Backbone interact. energy: -0.677 local terms energy: -363.286258 where: bonds (distance) C4'-P energy: -58.786 bonds (distance) P-C4' energy: -70.481 flat angles C4'-P-C4' energy: -75.697 flat angles P-C4'-P energy: -51.084 tors. eta vs tors. theta energy: -107.237 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -1470.981627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.981627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.181627 (E_RNA) where: Base-Base interactions energy: -848.567 where: short stacking energy: -329.731 Base-Backbone interact. energy: 0.371 local terms energy: -368.985217 where: bonds (distance) C4'-P energy: -68.401 bonds (distance) P-C4' energy: -74.373 flat angles C4'-P-C4' energy: -77.653 flat angles P-C4'-P energy: -48.007 tors. eta vs tors. theta energy: -100.551 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -1423.229464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.229464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.829464 (E_RNA) where: Base-Base interactions energy: -816.312 where: short stacking energy: -321.748 Base-Backbone interact. energy: 0.154 local terms energy: -349.671752 where: bonds (distance) C4'-P energy: -70.713 bonds (distance) P-C4' energy: -64.719 flat angles C4'-P-C4' energy: -74.185 flat angles P-C4'-P energy: -48.469 tors. eta vs tors. theta energy: -91.585 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -1390.540991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.540991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.940991 (E_RNA) where: Base-Base interactions energy: -811.839 where: short stacking energy: -326.754 Base-Backbone interact. energy: -2.210 local terms energy: -320.892607 where: bonds (distance) C4'-P energy: -53.979 bonds (distance) P-C4' energy: -58.686 flat angles C4'-P-C4' energy: -59.733 flat angles P-C4'-P energy: -54.420 tors. eta vs tors. theta energy: -94.074 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -1398.150384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.150384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.150384 (E_RNA) where: Base-Base interactions energy: -822.037 where: short stacking energy: -362.372 Base-Backbone interact. energy: -1.286 local terms energy: -322.827134 where: bonds (distance) C4'-P energy: -49.858 bonds (distance) P-C4' energy: -54.245 flat angles C4'-P-C4' energy: -68.285 flat angles P-C4'-P energy: -44.615 tors. eta vs tors. theta energy: -105.825 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -1301.952292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.952292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.952292 (E_RNA) where: Base-Base interactions energy: -741.479 where: short stacking energy: -306.569 Base-Backbone interact. energy: -0.983 local terms energy: -316.490422 where: bonds (distance) C4'-P energy: -55.543 bonds (distance) P-C4' energy: -55.851 flat angles C4'-P-C4' energy: -55.856 flat angles P-C4'-P energy: -56.550 tors. eta vs tors. theta energy: -92.690 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -1249.508210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.508210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.108210 (E_RNA) where: Base-Base interactions energy: -721.322 where: short stacking energy: -277.052 Base-Backbone interact. energy: 2.014 local terms energy: -281.800110 where: bonds (distance) C4'-P energy: -55.874 bonds (distance) P-C4' energy: -50.637 flat angles C4'-P-C4' energy: -62.588 flat angles P-C4'-P energy: -47.265 tors. eta vs tors. theta energy: -65.436 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -1273.461410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.461410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.861410 (E_RNA) where: Base-Base interactions energy: -723.749 where: short stacking energy: -284.451 Base-Backbone interact. energy: 0.072 local terms energy: -303.184520 where: bonds (distance) C4'-P energy: -47.992 bonds (distance) P-C4' energy: -52.171 flat angles C4'-P-C4' energy: -66.741 flat angles P-C4'-P energy: -46.412 tors. eta vs tors. theta energy: -89.868 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -1211.298292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.298292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.898292 (E_RNA) where: Base-Base interactions energy: -677.364 where: short stacking energy: -262.026 Base-Backbone interact. energy: -0.439 local terms energy: -285.094582 where: bonds (distance) C4'-P energy: -52.387 bonds (distance) P-C4' energy: -65.711 flat angles C4'-P-C4' energy: -51.609 flat angles P-C4'-P energy: -42.126 tors. eta vs tors. theta energy: -73.261 Dist. restrs. and SS energy: -248.400 (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: 3 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1545.368086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.368086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.968086 (E_RNA) where: Base-Base interactions energy: -903.137 where: short stacking energy: -362.705 Base-Backbone interact. energy: -1.609 local terms energy: -383.221723 where: bonds (distance) C4'-P energy: -72.477 bonds (distance) P-C4' energy: -69.361 flat angles C4'-P-C4' energy: -74.888 flat angles P-C4'-P energy: -55.370 tors. eta vs tors. theta energy: -111.126 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1503.830099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.830099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.430099 (E_RNA) where: Base-Base interactions energy: -878.271 where: short stacking energy: -373.548 Base-Backbone interact. energy: -0.030 local terms energy: -368.129776 where: bonds (distance) C4'-P energy: -66.260 bonds (distance) P-C4' energy: -60.434 flat angles C4'-P-C4' energy: -83.412 flat angles P-C4'-P energy: -49.857 tors. eta vs tors. theta energy: -108.167 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -1460.615083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.615083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.215083 (E_RNA) where: Base-Base interactions energy: -845.848 where: short stacking energy: -348.567 Base-Backbone interact. energy: -1.234 local terms energy: -356.133362 where: bonds (distance) C4'-P energy: -55.164 bonds (distance) P-C4' energy: -70.108 flat angles C4'-P-C4' energy: -79.716 flat angles P-C4'-P energy: -53.272 tors. eta vs tors. theta energy: -97.873 Dist. restrs. and SS energy: -257.400 (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: 5 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -1424.223115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.223115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.023115 (E_RNA) where: Base-Base interactions energy: -821.978 where: short stacking energy: -351.299 Base-Backbone interact. energy: -0.696 local terms energy: -351.349508 where: bonds (distance) C4'-P energy: -60.456 bonds (distance) P-C4' energy: -61.902 flat angles C4'-P-C4' energy: -76.991 flat angles P-C4'-P energy: -49.890 tors. eta vs tors. theta energy: -102.110 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -1412.084777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.084777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.684777 (E_RNA) where: Base-Base interactions energy: -816.420 where: short stacking energy: -323.208 Base-Backbone interact. energy: 1.408 local terms energy: -339.672282 where: bonds (distance) C4'-P energy: -66.425 bonds (distance) P-C4' energy: -55.326 flat angles C4'-P-C4' energy: -74.794 flat angles P-C4'-P energy: -43.697 tors. eta vs tors. theta energy: -99.431 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -1346.049444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.049444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.249444 (E_RNA) where: Base-Base interactions energy: -756.677 where: short stacking energy: -306.089 Base-Backbone interact. energy: 0.123 local terms energy: -335.695575 where: bonds (distance) C4'-P energy: -58.831 bonds (distance) P-C4' energy: -62.552 flat angles C4'-P-C4' energy: -66.390 flat angles P-C4'-P energy: -54.916 tors. eta vs tors. theta energy: -93.006 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -1365.518837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.518837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.718837 (E_RNA) where: Base-Base interactions energy: -786.014 where: short stacking energy: -323.681 Base-Backbone interact. energy: -1.339 local terms energy: -324.365919 where: bonds (distance) C4'-P energy: -49.630 bonds (distance) P-C4' energy: -58.694 flat angles C4'-P-C4' energy: -68.629 flat angles P-C4'-P energy: -43.691 tors. eta vs tors. theta energy: -103.721 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -1260.552900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.552900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.552900 (E_RNA) where: Base-Base interactions energy: -695.673 where: short stacking energy: -267.865 Base-Backbone interact. energy: -0.820 local terms energy: -312.059903 where: bonds (distance) C4'-P energy: -60.261 bonds (distance) P-C4' energy: -58.102 flat angles C4'-P-C4' energy: -63.148 flat angles P-C4'-P energy: -53.034 tors. eta vs tors. theta energy: -77.514 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -1244.438456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.438456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.438456 (E_RNA) where: Base-Base interactions energy: -695.245 where: short stacking energy: -282.438 Base-Backbone interact. energy: -1.111 local terms energy: -296.082791 where: bonds (distance) C4'-P energy: -64.911 bonds (distance) P-C4' energy: -58.869 flat angles C4'-P-C4' energy: -63.306 flat angles P-C4'-P energy: -31.491 tors. eta vs tors. theta energy: -77.506 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -1226.753106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.753106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.953106 (E_RNA) where: Base-Base interactions energy: -687.406 where: short stacking energy: -282.484 Base-Backbone interact. energy: 1.424 local terms energy: -304.971361 where: bonds (distance) C4'-P energy: -60.766 bonds (distance) P-C4' energy: -58.201 flat angles C4'-P-C4' energy: -72.074 flat angles P-C4'-P energy: -36.150 tors. eta vs tors. theta energy: -77.780 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1534.421519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.421519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.221519 (E_RNA) where: Base-Base interactions energy: -907.015 where: short stacking energy: -370.693 Base-Backbone interact. energy: -0.239 local terms energy: -376.968119 where: bonds (distance) C4'-P energy: -73.160 bonds (distance) P-C4' energy: -63.798 flat angles C4'-P-C4' energy: -82.042 flat angles P-C4'-P energy: -52.239 tors. eta vs tors. theta energy: -105.730 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1486.189172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.189172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.389172 (E_RNA) where: Base-Base interactions energy: -856.378 where: short stacking energy: -355.235 Base-Backbone interact. energy: -1.359 local terms energy: -374.652902 where: bonds (distance) C4'-P energy: -70.195 bonds (distance) P-C4' energy: -72.347 flat angles C4'-P-C4' energy: -72.416 flat angles P-C4'-P energy: -51.532 tors. eta vs tors. theta energy: -108.162 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -1473.009528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.009528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.009528 (E_RNA) where: Base-Base interactions energy: -864.057 where: short stacking energy: -344.861 Base-Backbone interact. energy: -0.884 local terms energy: -356.068290 where: bonds (distance) C4'-P energy: -63.180 bonds (distance) P-C4' energy: -58.331 flat angles C4'-P-C4' energy: -80.741 flat angles P-C4'-P energy: -51.097 tors. eta vs tors. theta energy: -102.720 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -1450.891233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.891233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.491233 (E_RNA) where: Base-Base interactions energy: -847.827 where: short stacking energy: -340.862 Base-Backbone interact. energy: 0.373 local terms energy: -355.037469 where: bonds (distance) C4'-P energy: -59.591 bonds (distance) P-C4' energy: -60.755 flat angles C4'-P-C4' energy: -79.375 flat angles P-C4'-P energy: -50.343 tors. eta vs tors. theta energy: -104.974 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -1402.496441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.496441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.096441 (E_RNA) where: Base-Base interactions energy: -803.640 where: short stacking energy: -331.278 Base-Backbone interact. energy: -1.918 local terms energy: -339.538382 where: bonds (distance) C4'-P energy: -60.863 bonds (distance) P-C4' energy: -70.039 flat angles C4'-P-C4' energy: -67.304 flat angles P-C4'-P energy: -44.045 tors. eta vs tors. theta energy: -97.287 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -1341.920635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.920635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.520635 (E_RNA) where: Base-Base interactions energy: -771.362 where: short stacking energy: -318.734 Base-Backbone interact. energy: 0.088 local terms energy: -313.246532 where: bonds (distance) C4'-P energy: -56.023 bonds (distance) P-C4' energy: -52.940 flat angles C4'-P-C4' energy: -63.124 flat angles P-C4'-P energy: -44.711 tors. eta vs tors. theta energy: -96.448 Dist. restrs. and SS energy: -257.400 (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: 9 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -1305.569655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.569655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.769655 (E_RNA) where: Base-Base interactions energy: -762.957 where: short stacking energy: -313.392 Base-Backbone interact. energy: 3.951 local terms energy: -292.763713 where: bonds (distance) C4'-P energy: -47.446 bonds (distance) P-C4' energy: -61.185 flat angles C4'-P-C4' energy: -53.100 flat angles P-C4'-P energy: -41.845 tors. eta vs tors. theta energy: -89.188 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -1291.443536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.443536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.243536 (E_RNA) where: Base-Base interactions energy: -740.475 where: short stacking energy: -293.298 Base-Backbone interact. energy: -0.768 local terms energy: -300.000428 where: bonds (distance) C4'-P energy: -50.401 bonds (distance) P-C4' energy: -52.427 flat angles C4'-P-C4' energy: -73.200 flat angles P-C4'-P energy: -43.807 tors. eta vs tors. theta energy: -80.166 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -1255.646042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.646042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.846042 (E_RNA) where: Base-Base interactions energy: -711.029 where: short stacking energy: -282.071 Base-Backbone interact. energy: -1.683 local terms energy: -289.134046 where: bonds (distance) C4'-P energy: -50.570 bonds (distance) P-C4' energy: -51.588 flat angles C4'-P-C4' energy: -63.885 flat angles P-C4'-P energy: -39.969 tors. eta vs tors. theta energy: -83.121 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -1223.053181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.053181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.653181 (E_RNA) where: Base-Base interactions energy: -694.440 where: short stacking energy: -267.229 Base-Backbone interact. energy: 0.113 local terms energy: -280.326379 where: bonds (distance) C4'-P energy: -43.657 bonds (distance) P-C4' energy: -72.919 flat angles C4'-P-C4' energy: -58.805 flat angles P-C4'-P energy: -32.907 tors. eta vs tors. theta energy: -72.038 Dist. restrs. and SS energy: -248.400 (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: 3 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1548.188975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.188975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.788975 (E_RNA) where: Base-Base interactions energy: -915.395 where: short stacking energy: -368.943 Base-Backbone interact. energy: -3.958 local terms energy: -371.436205 where: bonds (distance) C4'-P energy: -66.383 bonds (distance) P-C4' energy: -72.427 flat angles C4'-P-C4' energy: -71.447 flat angles P-C4'-P energy: -48.941 tors. eta vs tors. theta energy: -112.238 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1495.847354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.847354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.247354 (E_RNA) where: Base-Base interactions energy: -869.596 where: short stacking energy: -362.952 Base-Backbone interact. energy: -2.258 local terms energy: -368.393195 where: bonds (distance) C4'-P energy: -65.985 bonds (distance) P-C4' energy: -76.308 flat angles C4'-P-C4' energy: -75.510 flat angles P-C4'-P energy: -44.941 tors. eta vs tors. theta energy: -105.649 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -1475.441937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.441937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.841937 (E_RNA) where: Base-Base interactions energy: -851.530 where: short stacking energy: -342.064 Base-Backbone interact. energy: 3.496 local terms energy: -371.807619 where: bonds (distance) C4'-P energy: -67.138 bonds (distance) P-C4' energy: -74.702 flat angles C4'-P-C4' energy: -75.420 flat angles P-C4'-P energy: -54.521 tors. eta vs tors. theta energy: -100.027 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -1435.924932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.924932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.924932 (E_RNA) where: Base-Base interactions energy: -841.873 where: short stacking energy: -356.268 Base-Backbone interact. energy: -0.531 local terms energy: -341.520743 where: bonds (distance) C4'-P energy: -62.503 bonds (distance) P-C4' energy: -62.364 flat angles C4'-P-C4' energy: -70.358 flat angles P-C4'-P energy: -46.139 tors. eta vs tors. theta energy: -100.157 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -1397.478739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.478739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.478739 (E_RNA) where: Base-Base interactions energy: -804.737 where: short stacking energy: -330.682 Base-Backbone interact. energy: -1.006 local terms energy: -339.735189 where: bonds (distance) C4'-P energy: -54.007 bonds (distance) P-C4' energy: -70.883 flat angles C4'-P-C4' energy: -70.441 flat angles P-C4'-P energy: -43.538 tors. eta vs tors. theta energy: -100.866 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -1307.301942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.301942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.901942 (E_RNA) where: Base-Base interactions energy: -759.550 where: short stacking energy: -306.349 Base-Backbone interact. energy: 0.907 local terms energy: -300.258932 where: bonds (distance) C4'-P energy: -61.430 bonds (distance) P-C4' energy: -57.013 flat angles C4'-P-C4' energy: -66.216 flat angles P-C4'-P energy: -32.735 tors. eta vs tors. theta energy: -82.865 Dist. restrs. and SS energy: -248.400 (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: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -1310.276859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.276859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.676859 (E_RNA) where: Base-Base interactions energy: -758.555 where: short stacking energy: -305.589 Base-Backbone interact. energy: 2.109 local terms energy: -298.230760 where: bonds (distance) C4'-P energy: -61.240 bonds (distance) P-C4' energy: -44.643 flat angles C4'-P-C4' energy: -56.265 flat angles P-C4'-P energy: -42.348 tors. eta vs tors. theta energy: -93.735 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -1285.222635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.222635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.422635 (E_RNA) where: Base-Base interactions energy: -715.411 where: short stacking energy: -281.762 Base-Backbone interact. energy: -1.738 local terms energy: -314.273334 where: bonds (distance) C4'-P energy: -46.092 bonds (distance) P-C4' energy: -57.319 flat angles C4'-P-C4' energy: -75.211 flat angles P-C4'-P energy: -57.268 tors. eta vs tors. theta energy: -78.384 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -1267.263282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.263282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.863282 (E_RNA) where: Base-Base interactions energy: -719.303 where: short stacking energy: -271.442 Base-Backbone interact. energy: -1.590 local terms energy: -288.970497 where: bonds (distance) C4'-P energy: -53.519 bonds (distance) P-C4' energy: -49.979 flat angles C4'-P-C4' energy: -63.987 flat angles P-C4'-P energy: -42.343 tors. eta vs tors. theta energy: -79.142 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -1205.048932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.048932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.248932 (E_RNA) where: Base-Base interactions energy: -696.966 where: short stacking energy: -263.902 Base-Backbone interact. energy: -1.555 local terms energy: -252.727606 where: bonds (distance) C4'-P energy: -46.405 bonds (distance) P-C4' energy: -52.362 flat angles C4'-P-C4' energy: -56.238 flat angles P-C4'-P energy: -39.962 tors. eta vs tors. theta energy: -57.761 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1537.240764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.240764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.040764 (E_RNA) where: Base-Base interactions energy: -894.048 where: short stacking energy: -360.525 Base-Backbone interact. energy: -1.476 local terms energy: -382.516689 where: bonds (distance) C4'-P energy: -64.857 bonds (distance) P-C4' energy: -69.937 flat angles C4'-P-C4' energy: -80.045 flat angles P-C4'-P energy: -54.884 tors. eta vs tors. theta energy: -112.794 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -1498.985605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.985605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.585605 (E_RNA) where: Base-Base interactions energy: -878.096 where: short stacking energy: -374.823 Base-Backbone interact. energy: 1.982 local terms energy: -365.471623 where: bonds (distance) C4'-P energy: -69.533 bonds (distance) P-C4' energy: -61.093 flat angles C4'-P-C4' energy: -78.798 flat angles P-C4'-P energy: -44.634 tors. eta vs tors. theta energy: -111.414 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -1450.801606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.801606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.801606 (E_RNA) where: Base-Base interactions energy: -845.571 where: short stacking energy: -333.599 Base-Backbone interact. energy: -0.970 local terms energy: -352.260648 where: bonds (distance) C4'-P energy: -60.963 bonds (distance) P-C4' energy: -67.644 flat angles C4'-P-C4' energy: -75.085 flat angles P-C4'-P energy: -45.866 tors. eta vs tors. theta energy: -102.702 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -1427.872985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.872985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.872985 (E_RNA) where: Base-Base interactions energy: -812.089 where: short stacking energy: -327.829 Base-Backbone interact. energy: -0.935 local terms energy: -362.849081 where: bonds (distance) C4'-P energy: -71.400 bonds (distance) P-C4' energy: -61.789 flat angles C4'-P-C4' energy: -72.644 flat angles P-C4'-P energy: -58.877 tors. eta vs tors. theta energy: -98.139 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -1401.488299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.488299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.288299 (E_RNA) where: Base-Base interactions energy: -806.356 where: short stacking energy: -312.395 Base-Backbone interact. energy: -2.186 local terms energy: -342.746210 where: bonds (distance) C4'-P energy: -69.797 bonds (distance) P-C4' energy: -58.005 flat angles C4'-P-C4' energy: -75.441 flat angles P-C4'-P energy: -48.588 tors. eta vs tors. theta energy: -90.915 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -1325.119270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.119270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.119270 (E_RNA) where: Base-Base interactions energy: -753.110 where: short stacking energy: -310.141 Base-Backbone interact. energy: 0.321 local terms energy: -320.330338 where: bonds (distance) C4'-P energy: -63.064 bonds (distance) P-C4' energy: -64.377 flat angles C4'-P-C4' energy: -62.075 flat angles P-C4'-P energy: -43.149 tors. eta vs tors. theta energy: -87.665 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -1314.356073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.356073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.756073 (E_RNA) where: Base-Base interactions energy: -736.116 where: short stacking energy: -287.412 Base-Backbone interact. energy: 1.075 local terms energy: -323.714509 where: bonds (distance) C4'-P energy: -58.228 bonds (distance) P-C4' energy: -61.890 flat angles C4'-P-C4' energy: -69.474 flat angles P-C4'-P energy: -43.801 tors. eta vs tors. theta energy: -90.320 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -1299.952660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.952660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.152660 (E_RNA) where: Base-Base interactions energy: -741.330 where: short stacking energy: -293.624 Base-Backbone interact. energy: -0.890 local terms energy: -303.932798 where: bonds (distance) C4'-P energy: -57.364 bonds (distance) P-C4' energy: -49.753 flat angles C4'-P-C4' energy: -70.487 flat angles P-C4'-P energy: -48.059 tors. eta vs tors. theta energy: -78.270 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -1243.877679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.877679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.077679 (E_RNA) where: Base-Base interactions energy: -705.749 where: short stacking energy: -282.548 Base-Backbone interact. energy: 0.787 local terms energy: -294.115987 where: bonds (distance) C4'-P energy: -50.657 bonds (distance) P-C4' energy: -55.215 flat angles C4'-P-C4' energy: -65.582 flat angles P-C4'-P energy: -40.753 tors. eta vs tors. theta energy: -81.910 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -1218.035873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.035873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.835873 (E_RNA) where: Base-Base interactions energy: -676.656 where: short stacking energy: -265.037 Base-Backbone interact. energy: -2.236 local terms energy: -288.943846 where: bonds (distance) C4'-P energy: -52.937 bonds (distance) P-C4' energy: -54.514 flat angles C4'-P-C4' energy: -71.995 flat angles P-C4'-P energy: -36.742 tors. eta vs tors. theta energy: -72.756 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1533.764591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.764591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.564591 (E_RNA) where: Base-Base interactions energy: -884.634 where: short stacking energy: -369.103 Base-Backbone interact. energy: -2.683 local terms energy: -387.247525 where: bonds (distance) C4'-P energy: -72.640 bonds (distance) P-C4' energy: -72.990 flat angles C4'-P-C4' energy: -81.592 flat angles P-C4'-P energy: -53.598 tors. eta vs tors. theta energy: -106.427 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1490.032699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.032699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.832699 (E_RNA) where: Base-Base interactions energy: -855.183 where: short stacking energy: -355.512 Base-Backbone interact. energy: -1.163 local terms energy: -374.487282 where: bonds (distance) C4'-P energy: -60.259 bonds (distance) P-C4' energy: -68.320 flat angles C4'-P-C4' energy: -78.736 flat angles P-C4'-P energy: -54.878 tors. eta vs tors. theta energy: -112.295 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -1451.943998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.943998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.543998 (E_RNA) where: Base-Base interactions energy: -852.195 where: short stacking energy: -334.407 Base-Backbone interact. energy: 0.356 local terms energy: -342.705504 where: bonds (distance) C4'-P energy: -59.626 bonds (distance) P-C4' energy: -64.012 flat angles C4'-P-C4' energy: -69.769 flat angles P-C4'-P energy: -54.772 tors. eta vs tors. theta energy: -94.527 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -1431.446204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.446204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.646204 (E_RNA) where: Base-Base interactions energy: -831.963 where: short stacking energy: -336.429 Base-Backbone interact. energy: -1.436 local terms energy: -344.247112 where: bonds (distance) C4'-P energy: -60.508 bonds (distance) P-C4' energy: -56.724 flat angles C4'-P-C4' energy: -79.994 flat angles P-C4'-P energy: -52.573 tors. eta vs tors. theta energy: -94.448 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -1408.276751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.276751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.076751 (E_RNA) where: Base-Base interactions energy: -799.332 where: short stacking energy: -326.858 Base-Backbone interact. energy: -0.956 local terms energy: -348.788507 where: bonds (distance) C4'-P energy: -68.432 bonds (distance) P-C4' energy: -55.149 flat angles C4'-P-C4' energy: -69.158 flat angles P-C4'-P energy: -56.559 tors. eta vs tors. theta energy: -99.490 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -1363.181705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.181705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.981705 (E_RNA) where: Base-Base interactions energy: -783.804 where: short stacking energy: -320.806 Base-Backbone interact. energy: -0.693 local terms energy: -328.484150 where: bonds (distance) C4'-P energy: -56.625 bonds (distance) P-C4' energy: -55.295 flat angles C4'-P-C4' energy: -72.517 flat angles P-C4'-P energy: -42.866 tors. eta vs tors. theta energy: -101.182 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -1299.947345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.947345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.747345 (E_RNA) where: Base-Base interactions energy: -761.813 where: short stacking energy: -306.185 Base-Backbone interact. energy: -3.178 local terms energy: -275.756368 where: bonds (distance) C4'-P energy: -46.243 bonds (distance) P-C4' energy: -45.784 flat angles C4'-P-C4' energy: -54.354 flat angles P-C4'-P energy: -35.487 tors. eta vs tors. theta energy: -93.889 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -1274.662121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.662121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.262121 (E_RNA) where: Base-Base interactions energy: -731.045 where: short stacking energy: -285.164 Base-Backbone interact. energy: -1.421 local terms energy: -293.796655 where: bonds (distance) C4'-P energy: -65.008 bonds (distance) P-C4' energy: -60.893 flat angles C4'-P-C4' energy: -58.935 flat angles P-C4'-P energy: -31.298 tors. eta vs tors. theta energy: -77.663 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -1246.563461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.563461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.363461 (E_RNA) where: Base-Base interactions energy: -693.151 where: short stacking energy: -280.303 Base-Backbone interact. energy: -2.199 local terms energy: -292.013818 where: bonds (distance) C4'-P energy: -49.042 bonds (distance) P-C4' energy: -54.313 flat angles C4'-P-C4' energy: -64.028 flat angles P-C4'-P energy: -48.067 tors. eta vs tors. theta energy: -76.563 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -1230.707523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.707523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.507523 (E_RNA) where: Base-Base interactions energy: -690.608 where: short stacking energy: -276.360 Base-Backbone interact. energy: -2.389 local terms energy: -287.511000 where: bonds (distance) C4'-P energy: -55.795 bonds (distance) P-C4' energy: -49.341 flat angles C4'-P-C4' energy: -61.325 flat angles P-C4'-P energy: -50.828 tors. eta vs tors. theta energy: -70.222 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1529.090312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.090312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.090312 (E_RNA) where: Base-Base interactions energy: -889.360 where: short stacking energy: -366.650 Base-Backbone interact. energy: -0.711 local terms energy: -387.019110 where: bonds (distance) C4'-P energy: -74.384 bonds (distance) P-C4' energy: -67.655 flat angles C4'-P-C4' energy: -77.762 flat angles P-C4'-P energy: -52.714 tors. eta vs tors. theta energy: -114.505 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1503.132832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.132832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.532832 (E_RNA) where: Base-Base interactions energy: -892.346 where: short stacking energy: -372.694 Base-Backbone interact. energy: -2.267 local terms energy: -352.920676 where: bonds (distance) C4'-P energy: -52.234 bonds (distance) P-C4' energy: -69.181 flat angles C4'-P-C4' energy: -78.822 flat angles P-C4'-P energy: -42.866 tors. eta vs tors. theta energy: -109.817 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -1467.388890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.388890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.188890 (E_RNA) where: Base-Base interactions energy: -856.447 where: short stacking energy: -345.887 Base-Backbone interact. energy: -1.820 local terms energy: -349.921966 where: bonds (distance) C4'-P energy: -63.713 bonds (distance) P-C4' energy: -61.841 flat angles C4'-P-C4' energy: -71.526 flat angles P-C4'-P energy: -40.609 tors. eta vs tors. theta energy: -112.232 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -1423.514332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.514332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.914332 (E_RNA) where: Base-Base interactions energy: -829.064 where: short stacking energy: -347.842 Base-Backbone interact. energy: -0.792 local terms energy: -338.058122 where: bonds (distance) C4'-P energy: -49.565 bonds (distance) P-C4' energy: -56.541 flat angles C4'-P-C4' energy: -77.553 flat angles P-C4'-P energy: -48.577 tors. eta vs tors. theta energy: -105.822 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -1401.312692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.312692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.512692 (E_RNA) where: Base-Base interactions energy: -796.152 where: short stacking energy: -331.094 Base-Backbone interact. energy: -0.518 local terms energy: -350.842517 where: bonds (distance) C4'-P energy: -57.424 bonds (distance) P-C4' energy: -70.437 flat angles C4'-P-C4' energy: -75.342 flat angles P-C4'-P energy: -46.267 tors. eta vs tors. theta energy: -101.372 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -1346.671571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.671571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.471571 (E_RNA) where: Base-Base interactions energy: -767.203 where: short stacking energy: -312.588 Base-Backbone interact. energy: -0.499 local terms energy: -319.769639 where: bonds (distance) C4'-P energy: -56.382 bonds (distance) P-C4' energy: -56.690 flat angles C4'-P-C4' energy: -67.818 flat angles P-C4'-P energy: -52.288 tors. eta vs tors. theta energy: -86.592 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -1267.286306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.286306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.086306 (E_RNA) where: Base-Base interactions energy: -711.236 where: short stacking energy: -286.272 Base-Backbone interact. energy: -3.292 local terms energy: -302.558684 where: bonds (distance) C4'-P energy: -55.547 bonds (distance) P-C4' energy: -63.514 flat angles C4'-P-C4' energy: -68.402 flat angles P-C4'-P energy: -41.929 tors. eta vs tors. theta energy: -73.167 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -1283.631464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.631464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.431464 (E_RNA) where: Base-Base interactions energy: -714.623 where: short stacking energy: -297.381 Base-Backbone interact. energy: -1.445 local terms energy: -317.363028 where: bonds (distance) C4'-P energy: -54.162 bonds (distance) P-C4' energy: -63.042 flat angles C4'-P-C4' energy: -66.770 flat angles P-C4'-P energy: -49.943 tors. eta vs tors. theta energy: -83.445 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -1249.836337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.836337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.236337 (E_RNA) where: Base-Base interactions energy: -721.054 where: short stacking energy: -279.127 Base-Backbone interact. energy: -2.250 local terms energy: -279.932352 where: bonds (distance) C4'-P energy: -52.931 bonds (distance) P-C4' energy: -49.965 flat angles C4'-P-C4' energy: -61.431 flat angles P-C4'-P energy: -37.943 tors. eta vs tors. theta energy: -77.663 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -1226.580432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.580432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.980432 (E_RNA) where: Base-Base interactions energy: -685.827 where: short stacking energy: -262.499 Base-Backbone interact. energy: 0.169 local terms energy: -285.322484 where: bonds (distance) C4'-P energy: -50.778 bonds (distance) P-C4' energy: -46.586 flat angles C4'-P-C4' energy: -63.698 flat angles P-C4'-P energy: -47.000 tors. eta vs tors. theta energy: -77.261 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1511.383696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.383696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.983696 (E_RNA) where: Base-Base interactions energy: -854.790 where: short stacking energy: -362.392 Base-Backbone interact. energy: -1.229 local terms energy: -397.964267 where: bonds (distance) C4'-P energy: -74.326 bonds (distance) P-C4' energy: -69.994 flat angles C4'-P-C4' energy: -83.389 flat angles P-C4'-P energy: -58.842 tors. eta vs tors. theta energy: -111.413 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1522.321713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.321713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.121713 (E_RNA) where: Base-Base interactions energy: -894.789 where: short stacking energy: -353.601 Base-Backbone interact. energy: -1.942 local terms energy: -366.391214 where: bonds (distance) C4'-P energy: -59.271 bonds (distance) P-C4' energy: -70.383 flat angles C4'-P-C4' energy: -75.009 flat angles P-C4'-P energy: -56.619 tors. eta vs tors. theta energy: -105.109 Dist. restrs. and SS energy: -259.200 (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: 375 Temperature: 1.000000 Total energy: -1449.441869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.441869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.841869 (E_RNA) where: Base-Base interactions energy: -848.836 where: short stacking energy: -348.624 Base-Backbone interact. energy: -0.523 local terms energy: -344.483167 where: bonds (distance) C4'-P energy: -62.475 bonds (distance) P-C4' energy: -67.143 flat angles C4'-P-C4' energy: -73.807 flat angles P-C4'-P energy: -42.705 tors. eta vs tors. theta energy: -98.352 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -1410.007354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.007354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.407354 (E_RNA) where: Base-Base interactions energy: -814.117 where: short stacking energy: -344.242 Base-Backbone interact. energy: 0.099 local terms energy: -340.390028 where: bonds (distance) C4'-P energy: -69.686 bonds (distance) P-C4' energy: -55.844 flat angles C4'-P-C4' energy: -66.291 flat angles P-C4'-P energy: -47.385 tors. eta vs tors. theta energy: -101.184 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -1409.957410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.957410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.557410 (E_RNA) where: Base-Base interactions energy: -801.780 where: short stacking energy: -340.779 Base-Backbone interact. energy: 0.162 local terms energy: -359.939398 where: bonds (distance) C4'-P energy: -66.493 bonds (distance) P-C4' energy: -60.893 flat angles C4'-P-C4' energy: -72.069 flat angles P-C4'-P energy: -53.293 tors. eta vs tors. theta energy: -107.191 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -1374.611643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.611643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.411643 (E_RNA) where: Base-Base interactions energy: -776.448 where: short stacking energy: -323.577 Base-Backbone interact. energy: -1.172 local terms energy: -346.791403 where: bonds (distance) C4'-P energy: -59.392 bonds (distance) P-C4' energy: -58.021 flat angles C4'-P-C4' energy: -73.782 flat angles P-C4'-P energy: -50.313 tors. eta vs tors. theta energy: -105.283 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -1288.176607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.176607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.576607 (E_RNA) where: Base-Base interactions energy: -748.960 where: short stacking energy: -311.037 Base-Backbone interact. energy: 1.429 local terms energy: -285.045842 where: bonds (distance) C4'-P energy: -51.803 bonds (distance) P-C4' energy: -52.210 flat angles C4'-P-C4' energy: -57.318 flat angles P-C4'-P energy: -36.577 tors. eta vs tors. theta energy: -87.138 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -1258.743154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.743154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.943154 (E_RNA) where: Base-Base interactions energy: -706.307 where: short stacking energy: -280.967 Base-Backbone interact. energy: -2.245 local terms energy: -296.390830 where: bonds (distance) C4'-P energy: -56.696 bonds (distance) P-C4' energy: -51.289 flat angles C4'-P-C4' energy: -69.556 flat angles P-C4'-P energy: -46.513 tors. eta vs tors. theta energy: -72.337 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -1257.903581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.903581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.903581 (E_RNA) where: Base-Base interactions energy: -722.256 where: short stacking energy: -297.500 Base-Backbone interact. energy: -1.570 local terms energy: -282.077198 where: bonds (distance) C4'-P energy: -47.066 bonds (distance) P-C4' energy: -51.551 flat angles C4'-P-C4' energy: -60.488 flat angles P-C4'-P energy: -39.891 tors. eta vs tors. theta energy: -83.081 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -1217.611806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.611806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.811806 (E_RNA) where: Base-Base interactions energy: -689.930 where: short stacking energy: -277.743 Base-Backbone interact. energy: -0.513 local terms energy: -282.368774 where: bonds (distance) C4'-P energy: -55.987 bonds (distance) P-C4' energy: -51.176 flat angles C4'-P-C4' energy: -57.564 flat angles P-C4'-P energy: -45.284 tors. eta vs tors. theta energy: -72.358 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1524.448231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.448231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.048231 (E_RNA) where: Base-Base interactions energy: -872.166 where: short stacking energy: -379.834 Base-Backbone interact. energy: -1.387 local terms energy: -393.495047 where: bonds (distance) C4'-P energy: -71.432 bonds (distance) P-C4' energy: -76.906 flat angles C4'-P-C4' energy: -79.107 flat angles P-C4'-P energy: -53.360 tors. eta vs tors. theta energy: -112.689 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1491.671221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.671221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.271221 (E_RNA) where: Base-Base interactions energy: -869.141 where: short stacking energy: -349.136 Base-Backbone interact. energy: -1.474 local terms energy: -363.656408 where: bonds (distance) C4'-P energy: -65.632 bonds (distance) P-C4' energy: -60.240 flat angles C4'-P-C4' energy: -79.959 flat angles P-C4'-P energy: -52.221 tors. eta vs tors. theta energy: -105.604 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -1462.016538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.016538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.616538 (E_RNA) where: Base-Base interactions energy: -855.098 where: short stacking energy: -353.153 Base-Backbone interact. energy: -0.525 local terms energy: -348.993597 where: bonds (distance) C4'-P energy: -59.931 bonds (distance) P-C4' energy: -65.249 flat angles C4'-P-C4' energy: -71.321 flat angles P-C4'-P energy: -47.008 tors. eta vs tors. theta energy: -105.484 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -1423.513568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.513568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.113568 (E_RNA) where: Base-Base interactions energy: -823.138 where: short stacking energy: -338.486 Base-Backbone interact. energy: -0.666 local terms energy: -342.309293 where: bonds (distance) C4'-P energy: -70.871 bonds (distance) P-C4' energy: -54.667 flat angles C4'-P-C4' energy: -65.114 flat angles P-C4'-P energy: -51.325 tors. eta vs tors. theta energy: -100.332 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -1374.911843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.911843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.711843 (E_RNA) where: Base-Base interactions energy: -801.260 where: short stacking energy: -331.087 Base-Backbone interact. energy: -2.341 local terms energy: -312.110952 where: bonds (distance) C4'-P energy: -47.161 bonds (distance) P-C4' energy: -64.854 flat angles C4'-P-C4' energy: -59.374 flat angles P-C4'-P energy: -43.552 tors. eta vs tors. theta energy: -97.171 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -1401.095269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.095269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.095269 (E_RNA) where: Base-Base interactions energy: -818.406 where: short stacking energy: -326.047 Base-Backbone interact. energy: 1.958 local terms energy: -332.646763 where: bonds (distance) C4'-P energy: -58.836 bonds (distance) P-C4' energy: -54.669 flat angles C4'-P-C4' energy: -77.357 flat angles P-C4'-P energy: -46.042 tors. eta vs tors. theta energy: -95.743 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -1296.863299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.863299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.463299 (E_RNA) where: Base-Base interactions energy: -761.782 where: short stacking energy: -289.733 Base-Backbone interact. energy: -0.610 local terms energy: -277.071908 where: bonds (distance) C4'-P energy: -31.163 bonds (distance) P-C4' energy: -58.438 flat angles C4'-P-C4' energy: -60.627 flat angles P-C4'-P energy: -42.010 tors. eta vs tors. theta energy: -84.833 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -1259.963887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.963887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.763887 (E_RNA) where: Base-Base interactions energy: -706.894 where: short stacking energy: -281.524 Base-Backbone interact. energy: -0.229 local terms energy: -302.640828 where: bonds (distance) C4'-P energy: -68.910 bonds (distance) P-C4' energy: -48.574 flat angles C4'-P-C4' energy: -64.299 flat angles P-C4'-P energy: -47.129 tors. eta vs tors. theta energy: -73.729 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -1279.697017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.697017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.097017 (E_RNA) where: Base-Base interactions energy: -716.096 where: short stacking energy: -283.582 Base-Backbone interact. energy: -1.663 local terms energy: -306.337828 where: bonds (distance) C4'-P energy: -50.816 bonds (distance) P-C4' energy: -60.245 flat angles C4'-P-C4' energy: -69.326 flat angles P-C4'-P energy: -43.960 tors. eta vs tors. theta energy: -81.991 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -1226.102738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.102738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.302738 (E_RNA) where: Base-Base interactions energy: -693.506 where: short stacking energy: -272.583 Base-Backbone interact. energy: -1.130 local terms energy: -277.667089 where: bonds (distance) C4'-P energy: -52.600 bonds (distance) P-C4' energy: -53.483 flat angles C4'-P-C4' energy: -58.957 flat angles P-C4'-P energy: -37.933 tors. eta vs tors. theta energy: -74.694 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1522.617710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.617710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.217710 (E_RNA) where: Base-Base interactions energy: -877.355 where: short stacking energy: -373.534 Base-Backbone interact. energy: -0.923 local terms energy: -386.940349 where: bonds (distance) C4'-P energy: -65.090 bonds (distance) P-C4' energy: -72.915 flat angles C4'-P-C4' energy: -80.758 flat angles P-C4'-P energy: -49.829 tors. eta vs tors. theta energy: -118.348 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1513.774735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.774735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.174735 (E_RNA) where: Base-Base interactions energy: -891.089 where: short stacking energy: -367.042 Base-Backbone interact. energy: -2.819 local terms energy: -364.266259 where: bonds (distance) C4'-P energy: -69.595 bonds (distance) P-C4' energy: -67.850 flat angles C4'-P-C4' energy: -70.563 flat angles P-C4'-P energy: -54.794 tors. eta vs tors. theta energy: -101.465 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -1463.711092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.711092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.111092 (E_RNA) where: Base-Base interactions energy: -842.467 where: short stacking energy: -357.081 Base-Backbone interact. energy: -1.637 local terms energy: -364.007295 where: bonds (distance) C4'-P energy: -62.517 bonds (distance) P-C4' energy: -66.582 flat angles C4'-P-C4' energy: -75.115 flat angles P-C4'-P energy: -56.546 tors. eta vs tors. theta energy: -103.248 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -1396.543413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.543413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.743413 (E_RNA) where: Base-Base interactions energy: -799.189 where: short stacking energy: -334.961 Base-Backbone interact. energy: 3.435 local terms energy: -346.989918 where: bonds (distance) C4'-P energy: -62.624 bonds (distance) P-C4' energy: -61.942 flat angles C4'-P-C4' energy: -72.983 flat angles P-C4'-P energy: -56.704 tors. eta vs tors. theta energy: -92.736 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -1388.926704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.926704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.526704 (E_RNA) where: Base-Base interactions energy: -791.611 where: short stacking energy: -329.596 Base-Backbone interact. energy: -0.648 local terms energy: -339.266894 where: bonds (distance) C4'-P energy: -51.884 bonds (distance) P-C4' energy: -58.733 flat angles C4'-P-C4' energy: -75.805 flat angles P-C4'-P energy: -52.187 tors. eta vs tors. theta energy: -100.658 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -1403.849325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.849325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.249325 (E_RNA) where: Base-Base interactions energy: -819.861 where: short stacking energy: -336.867 Base-Backbone interact. energy: -0.045 local terms energy: -328.343761 where: bonds (distance) C4'-P energy: -54.941 bonds (distance) P-C4' energy: -63.781 flat angles C4'-P-C4' energy: -64.396 flat angles P-C4'-P energy: -40.097 tors. eta vs tors. theta energy: -105.130 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -1296.490749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.490749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.290749 (E_RNA) where: Base-Base interactions energy: -731.504 where: short stacking energy: -297.440 Base-Backbone interact. energy: -2.048 local terms energy: -312.738085 where: bonds (distance) C4'-P energy: -63.778 bonds (distance) P-C4' energy: -67.834 flat angles C4'-P-C4' energy: -68.481 flat angles P-C4'-P energy: -30.812 tors. eta vs tors. theta energy: -81.834 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -1264.811315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.811315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.211315 (E_RNA) where: Base-Base interactions energy: -710.635 where: short stacking energy: -270.558 Base-Backbone interact. energy: -1.358 local terms energy: -297.218963 where: bonds (distance) C4'-P energy: -56.588 bonds (distance) P-C4' energy: -53.046 flat angles C4'-P-C4' energy: -57.675 flat angles P-C4'-P energy: -45.506 tors. eta vs tors. theta energy: -84.405 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -1246.509717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.509717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.709717 (E_RNA) where: Base-Base interactions energy: -712.853 where: short stacking energy: -279.221 Base-Backbone interact. energy: -1.589 local terms energy: -287.267865 where: bonds (distance) C4'-P energy: -52.801 bonds (distance) P-C4' energy: -59.919 flat angles C4'-P-C4' energy: -58.098 flat angles P-C4'-P energy: -37.778 tors. eta vs tors. theta energy: -78.672 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -1207.433786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.433786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.833786 (E_RNA) where: Base-Base interactions energy: -698.653 where: short stacking energy: -264.357 Base-Backbone interact. energy: -1.356 local terms energy: -260.824930 where: bonds (distance) C4'-P energy: -40.050 bonds (distance) P-C4' energy: -43.824 flat angles C4'-P-C4' energy: -62.706 flat angles P-C4'-P energy: -45.545 tors. eta vs tors. theta energy: -68.700 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1507.183384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.183384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.783384 (E_RNA) where: Base-Base interactions energy: -894.447 where: short stacking energy: -365.241 Base-Backbone interact. energy: 1.304 local terms energy: -356.639785 where: bonds (distance) C4'-P energy: -63.043 bonds (distance) P-C4' energy: -55.111 flat angles C4'-P-C4' energy: -76.621 flat angles P-C4'-P energy: -52.600 tors. eta vs tors. theta energy: -109.265 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1496.466683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.466683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.066683 (E_RNA) where: Base-Base interactions energy: -870.394 where: short stacking energy: -351.472 Base-Backbone interact. energy: -0.460 local terms energy: -368.212732 where: bonds (distance) C4'-P energy: -65.020 bonds (distance) P-C4' energy: -64.730 flat angles C4'-P-C4' energy: -77.732 flat angles P-C4'-P energy: -51.979 tors. eta vs tors. theta energy: -108.752 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -1463.647884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.647884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.847884 (E_RNA) where: Base-Base interactions energy: -856.726 where: short stacking energy: -356.762 Base-Backbone interact. energy: -1.850 local terms energy: -351.272167 where: bonds (distance) C4'-P energy: -58.147 bonds (distance) P-C4' energy: -57.631 flat angles C4'-P-C4' energy: -67.510 flat angles P-C4'-P energy: -54.718 tors. eta vs tors. theta energy: -113.265 Dist. restrs. and SS energy: -253.800 (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: 378 Temperature: 1.050000 Total energy: -1428.453572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.453572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.853572 (E_RNA) where: Base-Base interactions energy: -816.790 where: short stacking energy: -337.638 Base-Backbone interact. energy: -0.715 local terms energy: -355.348041 where: bonds (distance) C4'-P energy: -56.352 bonds (distance) P-C4' energy: -65.419 flat angles C4'-P-C4' energy: -75.570 flat angles P-C4'-P energy: -56.751 tors. eta vs tors. theta energy: -101.257 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -1413.106929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.106929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.906929 (E_RNA) where: Base-Base interactions energy: -813.775 where: short stacking energy: -331.208 Base-Backbone interact. energy: -1.346 local terms energy: -338.786086 where: bonds (distance) C4'-P energy: -61.458 bonds (distance) P-C4' energy: -60.408 flat angles C4'-P-C4' energy: -67.868 flat angles P-C4'-P energy: -43.086 tors. eta vs tors. theta energy: -105.965 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -1350.981927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.981927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.181927 (E_RNA) where: Base-Base interactions energy: -770.366 where: short stacking energy: -311.408 Base-Backbone interact. energy: -1.989 local terms energy: -324.827218 where: bonds (distance) C4'-P energy: -63.280 bonds (distance) P-C4' energy: -53.863 flat angles C4'-P-C4' energy: -72.142 flat angles P-C4'-P energy: -41.787 tors. eta vs tors. theta energy: -93.755 Dist. restrs. and SS energy: -253.800 (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: 378 Temperature: 1.200000 Total energy: -1293.887499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.887499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.287499 (E_RNA) where: Base-Base interactions energy: -725.375 where: short stacking energy: -283.420 Base-Backbone interact. energy: -1.420 local terms energy: -320.491865 where: bonds (distance) C4'-P energy: -46.162 bonds (distance) P-C4' energy: -72.546 flat angles C4'-P-C4' energy: -80.111 flat angles P-C4'-P energy: -42.404 tors. eta vs tors. theta energy: -79.269 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -1280.001052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.001052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.401052 (E_RNA) where: Base-Base interactions energy: -732.867 where: short stacking energy: -295.651 Base-Backbone interact. energy: -1.066 local terms energy: -290.467170 where: bonds (distance) C4'-P energy: -55.032 bonds (distance) P-C4' energy: -52.480 flat angles C4'-P-C4' energy: -66.645 flat angles P-C4'-P energy: -40.833 tors. eta vs tors. theta energy: -75.478 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -1228.354226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.354226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.754226 (E_RNA) where: Base-Base interactions energy: -707.595 where: short stacking energy: -272.942 Base-Backbone interact. energy: -0.718 local terms energy: -273.441356 where: bonds (distance) C4'-P energy: -48.544 bonds (distance) P-C4' energy: -56.396 flat angles C4'-P-C4' energy: -64.138 flat angles P-C4'-P energy: -34.245 tors. eta vs tors. theta energy: -70.118 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -1200.842123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.842123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.842123 (E_RNA) where: Base-Base interactions energy: -690.305 where: short stacking energy: -263.975 Base-Backbone interact. energy: -1.401 local terms energy: -257.135330 where: bonds (distance) C4'-P energy: -33.833 bonds (distance) P-C4' energy: -37.697 flat angles C4'-P-C4' energy: -74.874 flat angles P-C4'-P energy: -40.835 tors. eta vs tors. theta energy: -69.897 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1511.624131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.624131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.424131 (E_RNA) where: Base-Base interactions energy: -884.808 where: short stacking energy: -366.579 Base-Backbone interact. energy: -1.883 local terms energy: -365.733431 where: bonds (distance) C4'-P energy: -62.692 bonds (distance) P-C4' energy: -63.145 flat angles C4'-P-C4' energy: -76.087 flat angles P-C4'-P energy: -51.539 tors. eta vs tors. theta energy: -112.271 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1490.377488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.377488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.977488 (E_RNA) where: Base-Base interactions energy: -864.715 where: short stacking energy: -358.318 Base-Backbone interact. energy: -3.408 local terms energy: -364.854818 where: bonds (distance) C4'-P energy: -68.373 bonds (distance) P-C4' energy: -65.094 flat angles C4'-P-C4' energy: -76.166 flat angles P-C4'-P energy: -51.687 tors. eta vs tors. theta energy: -103.535 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -1480.528359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.528359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.128359 (E_RNA) where: Base-Base interactions energy: -850.366 where: short stacking energy: -362.978 Base-Backbone interact. energy: -0.685 local terms energy: -372.076976 where: bonds (distance) C4'-P energy: -60.545 bonds (distance) P-C4' energy: -68.678 flat angles C4'-P-C4' energy: -81.052 flat angles P-C4'-P energy: -51.350 tors. eta vs tors. theta energy: -110.451 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -1425.263372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.263372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.463372 (E_RNA) where: Base-Base interactions energy: -809.691 where: short stacking energy: -330.878 Base-Backbone interact. energy: -2.859 local terms energy: -358.912888 where: bonds (distance) C4'-P energy: -58.536 bonds (distance) P-C4' energy: -70.730 flat angles C4'-P-C4' energy: -77.604 flat angles P-C4'-P energy: -51.521 tors. eta vs tors. theta energy: -100.522 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -1389.028972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.028972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.628972 (E_RNA) where: Base-Base interactions energy: -786.000 where: short stacking energy: -308.793 Base-Backbone interact. energy: -0.693 local terms energy: -344.936321 where: bonds (distance) C4'-P energy: -63.865 bonds (distance) P-C4' energy: -64.369 flat angles C4'-P-C4' energy: -76.100 flat angles P-C4'-P energy: -44.398 tors. eta vs tors. theta energy: -96.204 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -1364.317986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.317986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.517986 (E_RNA) where: Base-Base interactions energy: -781.896 where: short stacking energy: -328.723 Base-Backbone interact. energy: -1.477 local terms energy: -327.144294 where: bonds (distance) C4'-P energy: -63.414 bonds (distance) P-C4' energy: -43.242 flat angles C4'-P-C4' energy: -74.086 flat angles P-C4'-P energy: -48.853 tors. eta vs tors. theta energy: -97.549 Dist. restrs. and SS energy: -253.800 (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: 379 Temperature: 1.200000 Total energy: -1318.522233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.522233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.322233 (E_RNA) where: Base-Base interactions energy: -746.318 where: short stacking energy: -301.346 Base-Backbone interact. energy: -3.224 local terms energy: -309.779840 where: bonds (distance) C4'-P energy: -46.721 bonds (distance) P-C4' energy: -58.467 flat angles C4'-P-C4' energy: -70.604 flat angles P-C4'-P energy: -46.261 tors. eta vs tors. theta energy: -87.726 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -1284.240482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.240482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.640482 (E_RNA) where: Base-Base interactions energy: -714.397 where: short stacking energy: -289.775 Base-Backbone interact. energy: 0.336 local terms energy: -314.579451 where: bonds (distance) C4'-P energy: -64.060 bonds (distance) P-C4' energy: -57.129 flat angles C4'-P-C4' energy: -65.246 flat angles P-C4'-P energy: -43.008 tors. eta vs tors. theta energy: -85.137 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -1268.276907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.276907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.476907 (E_RNA) where: Base-Base interactions energy: -747.585 where: short stacking energy: -297.873 Base-Backbone interact. energy: 1.455 local terms energy: -277.347460 where: bonds (distance) C4'-P energy: -56.599 bonds (distance) P-C4' energy: -33.682 flat angles C4'-P-C4' energy: -70.412 flat angles P-C4'-P energy: -35.357 tors. eta vs tors. theta energy: -81.297 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -1217.579956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.579956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.979956 (E_RNA) where: Base-Base interactions energy: -697.479 where: short stacking energy: -275.029 Base-Backbone interact. energy: -0.701 local terms energy: -263.799992 where: bonds (distance) C4'-P energy: -44.025 bonds (distance) P-C4' energy: -47.243 flat angles C4'-P-C4' energy: -55.206 flat angles P-C4'-P energy: -38.634 tors. eta vs tors. theta energy: -78.692 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1526.127633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.127633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.927633 (E_RNA) where: Base-Base interactions energy: -892.936 where: short stacking energy: -372.635 Base-Backbone interact. energy: -0.606 local terms energy: -382.385400 where: bonds (distance) C4'-P energy: -60.419 bonds (distance) P-C4' energy: -72.296 flat angles C4'-P-C4' energy: -82.971 flat angles P-C4'-P energy: -47.796 tors. eta vs tors. theta energy: -118.904 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1507.743767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.743767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.943767 (E_RNA) where: Base-Base interactions energy: -875.370 where: short stacking energy: -350.570 Base-Backbone interact. energy: -0.947 local terms energy: -377.626494 where: bonds (distance) C4'-P energy: -69.630 bonds (distance) P-C4' energy: -69.441 flat angles C4'-P-C4' energy: -77.166 flat angles P-C4'-P energy: -53.623 tors. eta vs tors. theta energy: -107.767 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -1475.336272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.336272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.736272 (E_RNA) where: Base-Base interactions energy: -855.568 where: short stacking energy: -361.802 Base-Backbone interact. energy: -1.150 local terms energy: -363.017369 where: bonds (distance) C4'-P energy: -62.289 bonds (distance) P-C4' energy: -66.780 flat angles C4'-P-C4' energy: -69.464 flat angles P-C4'-P energy: -52.708 tors. eta vs tors. theta energy: -111.776 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -1413.261677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.261677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.661677 (E_RNA) where: Base-Base interactions energy: -813.493 where: short stacking energy: -326.682 Base-Backbone interact. energy: -1.473 local terms energy: -342.696283 where: bonds (distance) C4'-P energy: -59.414 bonds (distance) P-C4' energy: -66.479 flat angles C4'-P-C4' energy: -62.304 flat angles P-C4'-P energy: -53.212 tors. eta vs tors. theta energy: -101.288 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -1369.381550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.381550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.781550 (E_RNA) where: Base-Base interactions energy: -790.705 where: short stacking energy: -335.108 Base-Backbone interact. energy: 1.934 local terms energy: -325.011376 where: bonds (distance) C4'-P energy: -58.520 bonds (distance) P-C4' energy: -55.177 flat angles C4'-P-C4' energy: -63.879 flat angles P-C4'-P energy: -57.616 tors. eta vs tors. theta energy: -89.820 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -1383.185543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.185543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.385543 (E_RNA) where: Base-Base interactions energy: -792.324 where: short stacking energy: -318.888 Base-Backbone interact. energy: -0.520 local terms energy: -336.541376 where: bonds (distance) C4'-P energy: -68.601 bonds (distance) P-C4' energy: -62.269 flat angles C4'-P-C4' energy: -66.357 flat angles P-C4'-P energy: -46.245 tors. eta vs tors. theta energy: -93.069 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -1304.719437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.719437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.719437 (E_RNA) where: Base-Base interactions energy: -737.794 where: short stacking energy: -290.379 Base-Backbone interact. energy: -1.126 local terms energy: -313.799543 where: bonds (distance) C4'-P energy: -63.309 bonds (distance) P-C4' energy: -59.508 flat angles C4'-P-C4' energy: -59.689 flat angles P-C4'-P energy: -45.616 tors. eta vs tors. theta energy: -85.677 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -1283.317970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.317970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.717970 (E_RNA) where: Base-Base interactions energy: -729.997 where: short stacking energy: -282.227 Base-Backbone interact. energy: 1.292 local terms energy: -299.013764 where: bonds (distance) C4'-P energy: -36.837 bonds (distance) P-C4' energy: -70.052 flat angles C4'-P-C4' energy: -64.083 flat angles P-C4'-P energy: -41.481 tors. eta vs tors. theta energy: -86.560 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -1250.581656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.581656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.581656 (E_RNA) where: Base-Base interactions energy: -716.316 where: short stacking energy: -271.435 Base-Backbone interact. energy: -1.143 local terms energy: -281.122645 where: bonds (distance) C4'-P energy: -58.385 bonds (distance) P-C4' energy: -56.493 flat angles C4'-P-C4' energy: -56.181 flat angles P-C4'-P energy: -35.783 tors. eta vs tors. theta energy: -74.280 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -1202.831098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.831098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.231098 (E_RNA) where: Base-Base interactions energy: -687.837 where: short stacking energy: -275.504 Base-Backbone interact. energy: 0.499 local terms energy: -277.892575 where: bonds (distance) C4'-P energy: -53.044 bonds (distance) P-C4' energy: -49.906 flat angles C4'-P-C4' energy: -65.973 flat angles P-C4'-P energy: -33.099 tors. eta vs tors. theta energy: -75.871 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1533.663030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.663030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.863030 (E_RNA) where: Base-Base interactions energy: -900.901 where: short stacking energy: -367.435 Base-Backbone interact. energy: -1.289 local terms energy: -377.673341 where: bonds (distance) C4'-P energy: -66.335 bonds (distance) P-C4' energy: -66.138 flat angles C4'-P-C4' energy: -79.812 flat angles P-C4'-P energy: -55.974 tors. eta vs tors. theta energy: -109.415 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -1495.302951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.302951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.902951 (E_RNA) where: Base-Base interactions energy: -869.681 where: short stacking energy: -375.806 Base-Backbone interact. energy: -2.921 local terms energy: -365.300689 where: bonds (distance) C4'-P energy: -59.157 bonds (distance) P-C4' energy: -66.375 flat angles C4'-P-C4' energy: -82.512 flat angles P-C4'-P energy: -45.838 tors. eta vs tors. theta energy: -111.418 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -1489.905940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.905940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.105940 (E_RNA) where: Base-Base interactions energy: -878.160 where: short stacking energy: -365.235 Base-Backbone interact. energy: -1.044 local terms energy: -356.901774 where: bonds (distance) C4'-P energy: -64.541 bonds (distance) P-C4' energy: -65.554 flat angles C4'-P-C4' energy: -73.553 flat angles P-C4'-P energy: -48.238 tors. eta vs tors. theta energy: -105.016 Dist. restrs. and SS energy: -253.800 (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: 381 Temperature: 1.050000 Total energy: -1402.395397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.395397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.395397 (E_RNA) where: Base-Base interactions energy: -810.314 where: short stacking energy: -341.658 Base-Backbone interact. energy: 0.567 local terms energy: -340.648536 where: bonds (distance) C4'-P energy: -56.037 bonds (distance) P-C4' energy: -59.073 flat angles C4'-P-C4' energy: -74.508 flat angles P-C4'-P energy: -51.834 tors. eta vs tors. theta energy: -99.196 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -1387.128084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.128084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.728084 (E_RNA) where: Base-Base interactions energy: -810.614 where: short stacking energy: -337.777 Base-Backbone interact. energy: -0.723 local terms energy: -327.391617 where: bonds (distance) C4'-P energy: -55.532 bonds (distance) P-C4' energy: -48.491 flat angles C4'-P-C4' energy: -73.136 flat angles P-C4'-P energy: -45.979 tors. eta vs tors. theta energy: -104.252 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -1388.798416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.798416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.398416 (E_RNA) where: Base-Base interactions energy: -809.363 where: short stacking energy: -322.418 Base-Backbone interact. energy: -0.440 local terms energy: -321.595456 where: bonds (distance) C4'-P energy: -61.278 bonds (distance) P-C4' energy: -53.737 flat angles C4'-P-C4' energy: -69.876 flat angles P-C4'-P energy: -40.344 tors. eta vs tors. theta energy: -96.361 Dist. restrs. and SS energy: -257.400 (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: 381 Temperature: 1.200000 Total energy: -1345.154891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.154891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.354891 (E_RNA) where: Base-Base interactions energy: -755.736 where: short stacking energy: -309.409 Base-Backbone interact. energy: -1.110 local terms energy: -334.508815 where: bonds (distance) C4'-P energy: -59.021 bonds (distance) P-C4' energy: -61.368 flat angles C4'-P-C4' energy: -69.915 flat angles P-C4'-P energy: -50.114 tors. eta vs tors. theta energy: -94.090 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -1265.935577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.935577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.735577 (E_RNA) where: Base-Base interactions energy: -728.487 where: short stacking energy: -297.495 Base-Backbone interact. energy: -0.444 local terms energy: -286.805124 where: bonds (distance) C4'-P energy: -52.071 bonds (distance) P-C4' energy: -57.471 flat angles C4'-P-C4' energy: -59.643 flat angles P-C4'-P energy: -36.252 tors. eta vs tors. theta energy: -81.368 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -1261.425448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.425448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.025448 (E_RNA) where: Base-Base interactions energy: -729.817 where: short stacking energy: -281.320 Base-Backbone interact. energy: -1.367 local terms energy: -281.841525 where: bonds (distance) C4'-P energy: -46.540 bonds (distance) P-C4' energy: -47.938 flat angles C4'-P-C4' energy: -53.475 flat angles P-C4'-P energy: -44.791 tors. eta vs tors. theta energy: -89.098 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -1203.425580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.425580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.625580 (E_RNA) where: Base-Base interactions energy: -681.121 where: short stacking energy: -266.835 Base-Backbone interact. energy: -0.955 local terms energy: -276.549634 where: bonds (distance) C4'-P energy: -50.467 bonds (distance) P-C4' energy: -60.212 flat angles C4'-P-C4' energy: -58.260 flat angles P-C4'-P energy: -37.478 tors. eta vs tors. theta energy: -70.133 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1516.270420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.270420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.470420 (E_RNA) where: Base-Base interactions energy: -866.273 where: short stacking energy: -371.126 Base-Backbone interact. energy: -0.699 local terms energy: -395.498169 where: bonds (distance) C4'-P energy: -70.919 bonds (distance) P-C4' energy: -70.526 flat angles C4'-P-C4' energy: -80.027 flat angles P-C4'-P energy: -58.578 tors. eta vs tors. theta energy: -115.448 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1483.844127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.844127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.444127 (E_RNA) where: Base-Base interactions energy: -865.272 where: short stacking energy: -361.985 Base-Backbone interact. energy: -0.174 local terms energy: -360.998347 where: bonds (distance) C4'-P energy: -63.701 bonds (distance) P-C4' energy: -62.678 flat angles C4'-P-C4' energy: -80.811 flat angles P-C4'-P energy: -43.675 tors. eta vs tors. theta energy: -110.134 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -1444.671893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.671893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.071893 (E_RNA) where: Base-Base interactions energy: -833.752 where: short stacking energy: -325.539 Base-Backbone interact. energy: -0.511 local terms energy: -354.809459 where: bonds (distance) C4'-P energy: -63.141 bonds (distance) P-C4' energy: -68.278 flat angles C4'-P-C4' energy: -77.437 flat angles P-C4'-P energy: -47.867 tors. eta vs tors. theta energy: -98.086 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -1452.795318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.795318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.595318 (E_RNA) where: Base-Base interactions energy: -847.075 where: short stacking energy: -327.563 Base-Backbone interact. energy: -0.255 local terms energy: -346.265683 where: bonds (distance) C4'-P energy: -67.937 bonds (distance) P-C4' energy: -53.702 flat angles C4'-P-C4' energy: -70.035 flat angles P-C4'-P energy: -51.429 tors. eta vs tors. theta energy: -103.163 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -1375.565256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.565256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.365256 (E_RNA) where: Base-Base interactions energy: -781.133 where: short stacking energy: -320.696 Base-Backbone interact. energy: -1.403 local terms energy: -342.829182 where: bonds (distance) C4'-P energy: -63.286 bonds (distance) P-C4' energy: -65.931 flat angles C4'-P-C4' energy: -67.907 flat angles P-C4'-P energy: -55.609 tors. eta vs tors. theta energy: -90.097 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -1366.617046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.617046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.817046 (E_RNA) where: Base-Base interactions energy: -784.937 where: short stacking energy: -319.419 Base-Backbone interact. energy: -1.002 local terms energy: -326.878466 where: bonds (distance) C4'-P energy: -48.631 bonds (distance) P-C4' energy: -71.880 flat angles C4'-P-C4' energy: -62.607 flat angles P-C4'-P energy: -50.918 tors. eta vs tors. theta energy: -92.842 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -1330.755996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.755996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.955996 (E_RNA) where: Base-Base interactions energy: -761.789 where: short stacking energy: -296.505 Base-Backbone interact. energy: -0.688 local terms energy: -323.478701 where: bonds (distance) C4'-P energy: -65.555 bonds (distance) P-C4' energy: -57.130 flat angles C4'-P-C4' energy: -69.164 flat angles P-C4'-P energy: -38.757 tors. eta vs tors. theta energy: -92.872 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -1274.645068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.645068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.245068 (E_RNA) where: Base-Base interactions energy: -729.542 where: short stacking energy: -292.089 Base-Backbone interact. energy: 1.233 local terms energy: -288.936539 where: bonds (distance) C4'-P energy: -48.656 bonds (distance) P-C4' energy: -62.703 flat angles C4'-P-C4' energy: -59.102 flat angles P-C4'-P energy: -39.945 tors. eta vs tors. theta energy: -78.530 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -1249.577407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.577407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.177407 (E_RNA) where: Base-Base interactions energy: -707.453 where: short stacking energy: -282.059 Base-Backbone interact. energy: -1.670 local terms energy: -292.054188 where: bonds (distance) C4'-P energy: -50.874 bonds (distance) P-C4' energy: -50.264 flat angles C4'-P-C4' energy: -61.288 flat angles P-C4'-P energy: -46.124 tors. eta vs tors. theta energy: -83.505 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -1194.929164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.929164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.729164 (E_RNA) where: Base-Base interactions energy: -678.930 where: short stacking energy: -263.997 Base-Backbone interact. energy: -0.876 local terms energy: -264.923131 where: bonds (distance) C4'-P energy: -46.405 bonds (distance) P-C4' energy: -54.287 flat angles C4'-P-C4' energy: -58.661 flat angles P-C4'-P energy: -30.912 tors. eta vs tors. theta energy: -74.658 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1524.925302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.925302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.525302 (E_RNA) where: Base-Base interactions energy: -886.105 where: short stacking energy: -386.033 Base-Backbone interact. energy: 1.302 local terms energy: -382.722231 where: bonds (distance) C4'-P energy: -61.168 bonds (distance) P-C4' energy: -71.538 flat angles C4'-P-C4' energy: -80.207 flat angles P-C4'-P energy: -60.156 tors. eta vs tors. theta energy: -109.653 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1497.302806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.302806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.102806 (E_RNA) where: Base-Base interactions energy: -863.857 where: short stacking energy: -362.201 Base-Backbone interact. energy: -2.002 local terms energy: -372.244127 where: bonds (distance) C4'-P energy: -63.418 bonds (distance) P-C4' energy: -69.524 flat angles C4'-P-C4' energy: -73.528 flat angles P-C4'-P energy: -60.153 tors. eta vs tors. theta energy: -105.621 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -1445.047811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.047811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.047811 (E_RNA) where: Base-Base interactions energy: -835.128 where: short stacking energy: -341.782 Base-Backbone interact. energy: -1.124 local terms energy: -356.795606 where: bonds (distance) C4'-P energy: -59.103 bonds (distance) P-C4' energy: -60.435 flat angles C4'-P-C4' energy: -76.338 flat angles P-C4'-P energy: -57.360 tors. eta vs tors. theta energy: -103.559 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -1460.716461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.716461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.516461 (E_RNA) where: Base-Base interactions energy: -861.264 where: short stacking energy: -345.106 Base-Backbone interact. energy: -0.575 local terms energy: -339.678066 where: bonds (distance) C4'-P energy: -63.590 bonds (distance) P-C4' energy: -63.988 flat angles C4'-P-C4' energy: -68.564 flat angles P-C4'-P energy: -49.501 tors. eta vs tors. theta energy: -94.034 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -1384.098283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.098283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.898283 (E_RNA) where: Base-Base interactions energy: -792.495 where: short stacking energy: -311.294 Base-Backbone interact. energy: -1.726 local terms energy: -330.677042 where: bonds (distance) C4'-P energy: -60.388 bonds (distance) P-C4' energy: -61.106 flat angles C4'-P-C4' energy: -69.060 flat angles P-C4'-P energy: -45.919 tors. eta vs tors. theta energy: -94.204 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -1357.160868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.160868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.560868 (E_RNA) where: Base-Base interactions energy: -771.602 where: short stacking energy: -292.220 Base-Backbone interact. energy: -0.627 local terms energy: -329.332485 where: bonds (distance) C4'-P energy: -59.383 bonds (distance) P-C4' energy: -68.289 flat angles C4'-P-C4' energy: -65.812 flat angles P-C4'-P energy: -47.260 tors. eta vs tors. theta energy: -88.589 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -1310.211358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.211358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.811358 (E_RNA) where: Base-Base interactions energy: -747.128 where: short stacking energy: -306.920 Base-Backbone interact. energy: -0.053 local terms energy: -305.629988 where: bonds (distance) C4'-P energy: -55.700 bonds (distance) P-C4' energy: -45.251 flat angles C4'-P-C4' energy: -66.241 flat angles P-C4'-P energy: -50.722 tors. eta vs tors. theta energy: -87.716 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -1277.063407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.063407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.463407 (E_RNA) where: Base-Base interactions energy: -741.700 where: short stacking energy: -300.991 Base-Backbone interact. energy: 1.309 local terms energy: -281.072657 where: bonds (distance) C4'-P energy: -48.676 bonds (distance) P-C4' energy: -51.376 flat angles C4'-P-C4' energy: -60.988 flat angles P-C4'-P energy: -39.930 tors. eta vs tors. theta energy: -80.102 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -1256.687837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.687837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.687837 (E_RNA) where: Base-Base interactions energy: -696.429 where: short stacking energy: -275.887 Base-Backbone interact. energy: -2.874 local terms energy: -305.384583 where: bonds (distance) C4'-P energy: -49.250 bonds (distance) P-C4' energy: -66.682 flat angles C4'-P-C4' energy: -62.603 flat angles P-C4'-P energy: -46.023 tors. eta vs tors. theta energy: -80.826 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -1211.403416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.403416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.603416 (E_RNA) where: Base-Base interactions energy: -680.296 where: short stacking energy: -271.671 Base-Backbone interact. energy: -1.353 local terms energy: -284.954393 where: bonds (distance) C4'-P energy: -48.500 bonds (distance) P-C4' energy: -61.482 flat angles C4'-P-C4' energy: -61.418 flat angles P-C4'-P energy: -45.099 tors. eta vs tors. theta energy: -68.456 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1528.410466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.410466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.610466 (E_RNA) where: Base-Base interactions energy: -897.102 where: short stacking energy: -384.878 Base-Backbone interact. energy: -0.767 local terms energy: -376.741625 where: bonds (distance) C4'-P energy: -66.442 bonds (distance) P-C4' energy: -77.274 flat angles C4'-P-C4' energy: -74.444 flat angles P-C4'-P energy: -52.840 tors. eta vs tors. theta energy: -105.742 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1483.488687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.488687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.288687 (E_RNA) where: Base-Base interactions energy: -854.011 where: short stacking energy: -364.247 Base-Backbone interact. energy: -1.038 local terms energy: -369.239177 where: bonds (distance) C4'-P energy: -56.571 bonds (distance) P-C4' energy: -69.807 flat angles C4'-P-C4' energy: -74.315 flat angles P-C4'-P energy: -57.802 tors. eta vs tors. theta energy: -110.744 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -1489.907104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.907104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.507104 (E_RNA) where: Base-Base interactions energy: -864.030 where: short stacking energy: -354.123 Base-Backbone interact. energy: -1.370 local terms energy: -367.107076 where: bonds (distance) C4'-P energy: -63.226 bonds (distance) P-C4' energy: -76.567 flat angles C4'-P-C4' energy: -77.650 flat angles P-C4'-P energy: -43.615 tors. eta vs tors. theta energy: -106.049 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -1418.811591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.811591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.211591 (E_RNA) where: Base-Base interactions energy: -813.737 where: short stacking energy: -339.588 Base-Backbone interact. energy: -0.522 local terms energy: -348.952813 where: bonds (distance) C4'-P energy: -72.768 bonds (distance) P-C4' energy: -68.871 flat angles C4'-P-C4' energy: -74.281 flat angles P-C4'-P energy: -40.086 tors. eta vs tors. theta energy: -92.947 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -1386.800345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.800345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.400345 (E_RNA) where: Base-Base interactions energy: -802.302 where: short stacking energy: -329.150 Base-Backbone interact. energy: -0.660 local terms energy: -326.437868 where: bonds (distance) C4'-P energy: -67.519 bonds (distance) P-C4' energy: -61.744 flat angles C4'-P-C4' energy: -67.782 flat angles P-C4'-P energy: -38.752 tors. eta vs tors. theta energy: -90.641 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -1378.239183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.239183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.039183 (E_RNA) where: Base-Base interactions energy: -793.696 where: short stacking energy: -323.234 Base-Backbone interact. energy: -1.201 local terms energy: -324.142420 where: bonds (distance) C4'-P energy: -54.062 bonds (distance) P-C4' energy: -53.663 flat angles C4'-P-C4' energy: -61.387 flat angles P-C4'-P energy: -46.252 tors. eta vs tors. theta energy: -108.778 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -1329.083600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.083600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.283600 (E_RNA) where: Base-Base interactions energy: -765.072 where: short stacking energy: -308.284 Base-Backbone interact. energy: -1.979 local terms energy: -308.233107 where: bonds (distance) C4'-P energy: -48.207 bonds (distance) P-C4' energy: -54.164 flat angles C4'-P-C4' energy: -63.876 flat angles P-C4'-P energy: -51.761 tors. eta vs tors. theta energy: -90.224 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -1268.606510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.606510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.406510 (E_RNA) where: Base-Base interactions energy: -716.195 where: short stacking energy: -290.199 Base-Backbone interact. energy: 1.002 local terms energy: -303.213777 where: bonds (distance) C4'-P energy: -58.046 bonds (distance) P-C4' energy: -61.492 flat angles C4'-P-C4' energy: -72.490 flat angles P-C4'-P energy: -44.500 tors. eta vs tors. theta energy: -66.687 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -1225.034658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.034658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.234658 (E_RNA) where: Base-Base interactions energy: -697.792 where: short stacking energy: -282.116 Base-Backbone interact. energy: -0.504 local terms energy: -272.939327 where: bonds (distance) C4'-P energy: -42.630 bonds (distance) P-C4' energy: -57.679 flat angles C4'-P-C4' energy: -64.722 flat angles P-C4'-P energy: -32.403 tors. eta vs tors. theta energy: -75.505 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -1219.843316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.843316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.843316 (E_RNA) where: Base-Base interactions energy: -679.295 where: short stacking energy: -269.413 Base-Backbone interact. energy: 0.382 local terms energy: -288.930211 where: bonds (distance) C4'-P energy: -59.262 bonds (distance) P-C4' energy: -62.968 flat angles C4'-P-C4' energy: -65.749 flat angles P-C4'-P energy: -31.502 tors. eta vs tors. theta energy: -69.448 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1518.445738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.445738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.845738 (E_RNA) where: Base-Base interactions energy: -896.732 where: short stacking energy: -376.490 Base-Backbone interact. energy: -0.608 local terms energy: -365.505017 where: bonds (distance) C4'-P energy: -55.253 bonds (distance) P-C4' energy: -66.313 flat angles C4'-P-C4' energy: -77.974 flat angles P-C4'-P energy: -56.471 tors. eta vs tors. theta energy: -109.495 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1503.267004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.267004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.467004 (E_RNA) where: Base-Base interactions energy: -882.594 where: short stacking energy: -350.081 Base-Backbone interact. energy: -1.678 local terms energy: -365.195227 where: bonds (distance) C4'-P energy: -66.840 bonds (distance) P-C4' energy: -68.539 flat angles C4'-P-C4' energy: -75.757 flat angles P-C4'-P energy: -48.255 tors. eta vs tors. theta energy: -105.805 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -1485.080219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.080219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.680219 (E_RNA) where: Base-Base interactions energy: -857.508 where: short stacking energy: -360.961 Base-Backbone interact. energy: -0.511 local terms energy: -369.660760 where: bonds (distance) C4'-P energy: -66.013 bonds (distance) P-C4' energy: -74.228 flat angles C4'-P-C4' energy: -73.624 flat angles P-C4'-P energy: -49.530 tors. eta vs tors. theta energy: -106.265 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -1413.960501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.960501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.360501 (E_RNA) where: Base-Base interactions energy: -804.449 where: short stacking energy: -312.060 Base-Backbone interact. energy: -1.214 local terms energy: -352.697758 where: bonds (distance) C4'-P energy: -61.638 bonds (distance) P-C4' energy: -69.230 flat angles C4'-P-C4' energy: -73.754 flat angles P-C4'-P energy: -53.037 tors. eta vs tors. theta energy: -95.038 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -1381.177624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.177624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.777624 (E_RNA) where: Base-Base interactions energy: -790.661 where: short stacking energy: -333.565 Base-Backbone interact. energy: -0.818 local terms energy: -332.299353 where: bonds (distance) C4'-P energy: -54.667 bonds (distance) P-C4' energy: -58.496 flat angles C4'-P-C4' energy: -73.787 flat angles P-C4'-P energy: -56.257 tors. eta vs tors. theta energy: -89.092 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -1353.108087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.108087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.708087 (E_RNA) where: Base-Base interactions energy: -769.889 where: short stacking energy: -304.553 Base-Backbone interact. energy: -1.944 local terms energy: -323.874880 where: bonds (distance) C4'-P energy: -62.262 bonds (distance) P-C4' energy: -55.482 flat angles C4'-P-C4' energy: -58.341 flat angles P-C4'-P energy: -51.983 tors. eta vs tors. theta energy: -95.805 Dist. restrs. and SS energy: -257.400 (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: 385 Temperature: 1.200000 Total energy: -1307.285577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.285577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.085577 (E_RNA) where: Base-Base interactions energy: -759.928 where: short stacking energy: -303.132 Base-Backbone interact. energy: -0.960 local terms energy: -296.197601 where: bonds (distance) C4'-P energy: -43.745 bonds (distance) P-C4' energy: -54.076 flat angles C4'-P-C4' energy: -63.466 flat angles P-C4'-P energy: -46.565 tors. eta vs tors. theta energy: -88.345 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -1271.279158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.279158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.679158 (E_RNA) where: Base-Base interactions energy: -732.367 where: short stacking energy: -279.078 Base-Backbone interact. energy: -0.910 local terms energy: -282.402244 where: bonds (distance) C4'-P energy: -49.415 bonds (distance) P-C4' energy: -52.699 flat angles C4'-P-C4' energy: -62.453 flat angles P-C4'-P energy: -41.065 tors. eta vs tors. theta energy: -76.770 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -1234.761561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.761561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.761561 (E_RNA) where: Base-Base interactions energy: -714.188 where: short stacking energy: -290.407 Base-Backbone interact. energy: 0.049 local terms energy: -268.623076 where: bonds (distance) C4'-P energy: -50.408 bonds (distance) P-C4' energy: -50.352 flat angles C4'-P-C4' energy: -57.035 flat angles P-C4'-P energy: -32.392 tors. eta vs tors. theta energy: -78.436 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -1266.220762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.220762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.220762 (E_RNA) where: Base-Base interactions energy: -707.735 where: short stacking energy: -279.476 Base-Backbone interact. energy: 1.280 local terms energy: -307.765343 where: bonds (distance) C4'-P energy: -50.695 bonds (distance) P-C4' energy: -71.929 flat angles C4'-P-C4' energy: -61.100 flat angles P-C4'-P energy: -37.772 tors. eta vs tors. theta energy: -86.269 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1518.254452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.254452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.854452 (E_RNA) where: Base-Base interactions energy: -876.391 where: short stacking energy: -372.371 Base-Backbone interact. energy: -0.991 local terms energy: -383.472401 where: bonds (distance) C4'-P energy: -69.426 bonds (distance) P-C4' energy: -70.218 flat angles C4'-P-C4' energy: -77.177 flat angles P-C4'-P energy: -57.940 tors. eta vs tors. theta energy: -108.712 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -1513.581674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.581674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.381674 (E_RNA) where: Base-Base interactions energy: -873.787 where: short stacking energy: -369.879 Base-Backbone interact. energy: -0.415 local terms energy: -380.179839 where: bonds (distance) C4'-P energy: -65.384 bonds (distance) P-C4' energy: -67.656 flat angles C4'-P-C4' energy: -71.442 flat angles P-C4'-P energy: -56.743 tors. eta vs tors. theta energy: -118.955 Dist. restrs. and SS energy: -259.200 (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: 7 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -1468.454494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.454494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.854494 (E_RNA) where: Base-Base interactions energy: -841.114 where: short stacking energy: -352.297 Base-Backbone interact. energy: -1.804 local terms energy: -369.936899 where: bonds (distance) C4'-P energy: -72.096 bonds (distance) P-C4' energy: -63.821 flat angles C4'-P-C4' energy: -72.666 flat angles P-C4'-P energy: -58.862 tors. eta vs tors. theta energy: -102.492 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -1428.355997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.355997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.755997 (E_RNA) where: Base-Base interactions energy: -830.969 where: short stacking energy: -338.227 Base-Backbone interact. energy: -1.410 local terms energy: -340.377579 where: bonds (distance) C4'-P energy: -56.243 bonds (distance) P-C4' energy: -59.932 flat angles C4'-P-C4' energy: -75.659 flat angles P-C4'-P energy: -41.643 tors. eta vs tors. theta energy: -106.901 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -1397.894539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.894539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.694539 (E_RNA) where: Base-Base interactions energy: -818.218 where: short stacking energy: -337.040 Base-Backbone interact. energy: -0.601 local terms energy: -328.875189 where: bonds (distance) C4'-P energy: -55.296 bonds (distance) P-C4' energy: -72.329 flat angles C4'-P-C4' energy: -72.707 flat angles P-C4'-P energy: -35.988 tors. eta vs tors. theta energy: -92.555 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -1381.590650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.590650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.190650 (E_RNA) where: Base-Base interactions energy: -784.401 where: short stacking energy: -319.574 Base-Backbone interact. energy: -0.818 local terms energy: -338.971512 where: bonds (distance) C4'-P energy: -56.226 bonds (distance) P-C4' energy: -60.632 flat angles C4'-P-C4' energy: -73.285 flat angles P-C4'-P energy: -48.512 tors. eta vs tors. theta energy: -100.317 Dist. restrs. and SS energy: -257.400 (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: 386 Temperature: 1.200000 Total energy: -1341.574034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.574034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.174034 (E_RNA) where: Base-Base interactions energy: -771.741 where: short stacking energy: -327.157 Base-Backbone interact. energy: 1.263 local terms energy: -322.696352 where: bonds (distance) C4'-P energy: -59.477 bonds (distance) P-C4' energy: -51.390 flat angles C4'-P-C4' energy: -73.664 flat angles P-C4'-P energy: -39.758 tors. eta vs tors. theta energy: -98.407 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -1303.308970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.308970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.108970 (E_RNA) where: Base-Base interactions energy: -735.467 where: short stacking energy: -297.006 Base-Backbone interact. energy: -0.608 local terms energy: -317.033895 where: bonds (distance) C4'-P energy: -58.100 bonds (distance) P-C4' energy: -57.856 flat angles C4'-P-C4' energy: -64.607 flat angles P-C4'-P energy: -47.654 tors. eta vs tors. theta energy: -88.818 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -1244.817900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.817900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.417900 (E_RNA) where: Base-Base interactions energy: -701.184 where: short stacking energy: -271.423 Base-Backbone interact. energy: -2.570 local terms energy: -292.663986 where: bonds (distance) C4'-P energy: -55.788 bonds (distance) P-C4' energy: -57.425 flat angles C4'-P-C4' energy: -69.014 flat angles P-C4'-P energy: -33.992 tors. eta vs tors. theta energy: -76.445 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -1235.142986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.142986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.942986 (E_RNA) where: Base-Base interactions energy: -701.144 where: short stacking energy: -278.874 Base-Backbone interact. energy: 2.490 local terms energy: -286.289115 where: bonds (distance) C4'-P energy: -57.058 bonds (distance) P-C4' energy: -48.619 flat angles C4'-P-C4' energy: -64.182 flat angles P-C4'-P energy: -43.345 tors. eta vs tors. theta energy: -73.085 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1543.628129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.628129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.428129 (E_RNA) where: Base-Base interactions energy: -892.962 where: short stacking energy: -377.118 Base-Backbone interact. energy: -0.254 local terms energy: -391.212474 where: bonds (distance) C4'-P energy: -70.350 bonds (distance) P-C4' energy: -68.155 flat angles C4'-P-C4' energy: -84.199 flat angles P-C4'-P energy: -55.651 tors. eta vs tors. theta energy: -112.857 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -1490.802400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.802400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.002400 (E_RNA) where: Base-Base interactions energy: -859.949 where: short stacking energy: -363.780 Base-Backbone interact. energy: -0.045 local terms energy: -377.008578 where: bonds (distance) C4'-P energy: -68.687 bonds (distance) P-C4' energy: -67.491 flat angles C4'-P-C4' energy: -73.673 flat angles P-C4'-P energy: -58.935 tors. eta vs tors. theta energy: -108.222 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -1482.638075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.638075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.238075 (E_RNA) where: Base-Base interactions energy: -858.143 where: short stacking energy: -354.554 Base-Backbone interact. energy: -1.990 local terms energy: -365.104724 where: bonds (distance) C4'-P energy: -65.668 bonds (distance) P-C4' energy: -68.183 flat angles C4'-P-C4' energy: -78.643 flat angles P-C4'-P energy: -44.727 tors. eta vs tors. theta energy: -107.884 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -1423.669762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.669762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.069762 (E_RNA) where: Base-Base interactions energy: -822.375 where: short stacking energy: -344.664 Base-Backbone interact. energy: -1.676 local terms energy: -344.018924 where: bonds (distance) C4'-P energy: -62.733 bonds (distance) P-C4' energy: -59.396 flat angles C4'-P-C4' energy: -70.520 flat angles P-C4'-P energy: -53.082 tors. eta vs tors. theta energy: -98.287 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -1388.258950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.258950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.658950 (E_RNA) where: Base-Base interactions energy: -806.138 where: short stacking energy: -333.228 Base-Backbone interact. energy: -0.033 local terms energy: -326.488043 where: bonds (distance) C4'-P energy: -56.377 bonds (distance) P-C4' energy: -61.062 flat angles C4'-P-C4' energy: -64.671 flat angles P-C4'-P energy: -42.932 tors. eta vs tors. theta energy: -101.446 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -1389.274895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.274895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.074895 (E_RNA) where: Base-Base interactions energy: -784.487 where: short stacking energy: -311.240 Base-Backbone interact. energy: -2.636 local terms energy: -342.951881 where: bonds (distance) C4'-P energy: -55.439 bonds (distance) P-C4' energy: -70.332 flat angles C4'-P-C4' energy: -64.597 flat angles P-C4'-P energy: -48.646 tors. eta vs tors. theta energy: -103.938 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -1328.510119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.510119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.310119 (E_RNA) where: Base-Base interactions energy: -751.292 where: short stacking energy: -299.917 Base-Backbone interact. energy: -1.428 local terms energy: -316.590534 where: bonds (distance) C4'-P energy: -52.814 bonds (distance) P-C4' energy: -56.757 flat angles C4'-P-C4' energy: -71.560 flat angles P-C4'-P energy: -47.236 tors. eta vs tors. theta energy: -88.223 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -1251.461940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.461940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.461940 (E_RNA) where: Base-Base interactions energy: -696.539 where: short stacking energy: -278.344 Base-Backbone interact. energy: -3.214 local terms energy: -299.708704 where: bonds (distance) C4'-P energy: -49.820 bonds (distance) P-C4' energy: -51.622 flat angles C4'-P-C4' energy: -70.834 flat angles P-C4'-P energy: -51.918 tors. eta vs tors. theta energy: -75.514 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -1275.255906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.255906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.455906 (E_RNA) where: Base-Base interactions energy: -744.693 where: short stacking energy: -304.681 Base-Backbone interact. energy: -1.583 local terms energy: -275.179130 where: bonds (distance) C4'-P energy: -50.074 bonds (distance) P-C4' energy: -39.777 flat angles C4'-P-C4' energy: -59.241 flat angles P-C4'-P energy: -41.097 tors. eta vs tors. theta energy: -84.990 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -1220.496716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.496716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.096716 (E_RNA) where: Base-Base interactions energy: -699.161 where: short stacking energy: -271.498 Base-Backbone interact. energy: -0.691 local terms energy: -272.244869 where: bonds (distance) C4'-P energy: -51.166 bonds (distance) P-C4' energy: -45.827 flat angles C4'-P-C4' energy: -59.992 flat angles P-C4'-P energy: -43.071 tors. eta vs tors. theta energy: -72.188 Dist. restrs. and SS energy: -248.400 (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: 388 Temperature: 0.900000 Total energy: -1510.095918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.095918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.495918 (E_RNA) where: Base-Base interactions energy: -870.765 where: short stacking energy: -370.050 Base-Backbone interact. energy: -2.023 local terms energy: -381.707439 where: bonds (distance) C4'-P energy: -65.011 bonds (distance) P-C4' energy: -74.109 flat angles C4'-P-C4' energy: -81.632 flat angles P-C4'-P energy: -48.258 tors. eta vs tors. theta energy: -112.698 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1486.513627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.513627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.313627 (E_RNA) where: Base-Base interactions energy: -855.390 where: short stacking energy: -353.775 Base-Backbone interact. energy: -1.585 local terms energy: -370.339064 where: bonds (distance) C4'-P energy: -66.401 bonds (distance) P-C4' energy: -64.548 flat angles C4'-P-C4' energy: -75.488 flat angles P-C4'-P energy: -56.910 tors. eta vs tors. theta energy: -106.993 Dist. restrs. and SS energy: -259.200 (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: 388 Temperature: 1.000000 Total energy: -1479.048232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.048232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.848232 (E_RNA) where: Base-Base interactions energy: -843.846 where: short stacking energy: -355.991 Base-Backbone interact. energy: 0.588 local terms energy: -376.590108 where: bonds (distance) C4'-P energy: -71.029 bonds (distance) P-C4' energy: -68.028 flat angles C4'-P-C4' energy: -69.442 flat angles P-C4'-P energy: -56.199 tors. eta vs tors. theta energy: -111.891 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -1433.932256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.932256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.532256 (E_RNA) where: Base-Base interactions energy: -837.582 where: short stacking energy: -341.406 Base-Backbone interact. energy: -0.216 local terms energy: -338.734779 where: bonds (distance) C4'-P energy: -63.214 bonds (distance) P-C4' energy: -56.423 flat angles C4'-P-C4' energy: -69.625 flat angles P-C4'-P energy: -49.831 tors. eta vs tors. theta energy: -99.642 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -1416.087170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.087170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.287170 (E_RNA) where: Base-Base interactions energy: -822.733 where: short stacking energy: -346.030 Base-Backbone interact. energy: -1.576 local terms energy: -337.977891 where: bonds (distance) C4'-P energy: -62.670 bonds (distance) P-C4' energy: -53.597 flat angles C4'-P-C4' energy: -71.359 flat angles P-C4'-P energy: -49.368 tors. eta vs tors. theta energy: -100.983 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -1382.016047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.016047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.416047 (E_RNA) where: Base-Base interactions energy: -793.687 where: short stacking energy: -322.485 Base-Backbone interact. energy: -1.911 local terms energy: -330.818265 where: bonds (distance) C4'-P energy: -64.075 bonds (distance) P-C4' energy: -56.663 flat angles C4'-P-C4' energy: -78.994 flat angles P-C4'-P energy: -40.694 tors. eta vs tors. theta energy: -90.392 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -1333.087561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.087561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.887561 (E_RNA) where: Base-Base interactions energy: -766.979 where: short stacking energy: -305.683 Base-Backbone interact. energy: -1.446 local terms energy: -305.461622 where: bonds (distance) C4'-P energy: -61.919 bonds (distance) P-C4' energy: -58.950 flat angles C4'-P-C4' energy: -64.530 flat angles P-C4'-P energy: -31.622 tors. eta vs tors. theta energy: -88.442 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -1274.898866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.898866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.898866 (E_RNA) where: Base-Base interactions energy: -736.219 where: short stacking energy: -295.838 Base-Backbone interact. energy: -1.126 local terms energy: -285.553405 where: bonds (distance) C4'-P energy: -49.287 bonds (distance) P-C4' energy: -52.031 flat angles C4'-P-C4' energy: -72.070 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -86.427 Dist. restrs. and SS energy: -252.000 (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: 388 Temperature: 1.300000 Total energy: -1248.124760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.124760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.924760 (E_RNA) where: Base-Base interactions energy: -722.876 where: short stacking energy: -288.155 Base-Backbone interact. energy: -1.098 local terms energy: -273.950744 where: bonds (distance) C4'-P energy: -44.826 bonds (distance) P-C4' energy: -61.433 flat angles C4'-P-C4' energy: -56.743 flat angles P-C4'-P energy: -35.779 tors. eta vs tors. theta energy: -75.168 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -1226.756657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.756657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.756657 (E_RNA) where: Base-Base interactions energy: -705.367 where: short stacking energy: -284.387 Base-Backbone interact. energy: 0.176 local terms energy: -269.565728 where: bonds (distance) C4'-P energy: -36.667 bonds (distance) P-C4' energy: -58.064 flat angles C4'-P-C4' energy: -61.972 flat angles P-C4'-P energy: -35.335 tors. eta vs tors. theta energy: -77.528 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1529.090431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.090431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.290431 (E_RNA) where: Base-Base interactions energy: -891.590 where: short stacking energy: -372.544 Base-Backbone interact. energy: -0.752 local terms energy: -382.948409 where: bonds (distance) C4'-P energy: -63.424 bonds (distance) P-C4' energy: -72.285 flat angles C4'-P-C4' energy: -77.881 flat angles P-C4'-P energy: -52.092 tors. eta vs tors. theta energy: -117.266 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1495.131437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.131437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.331437 (E_RNA) where: Base-Base interactions energy: -863.420 where: short stacking energy: -368.961 Base-Backbone interact. energy: -1.400 local terms energy: -376.511642 where: bonds (distance) C4'-P energy: -68.368 bonds (distance) P-C4' energy: -64.466 flat angles C4'-P-C4' energy: -82.535 flat angles P-C4'-P energy: -53.786 tors. eta vs tors. theta energy: -107.357 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -1487.350053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.350053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.750053 (E_RNA) where: Base-Base interactions energy: -880.066 where: short stacking energy: -354.492 Base-Backbone interact. energy: 0.492 local terms energy: -352.176265 where: bonds (distance) C4'-P energy: -65.425 bonds (distance) P-C4' energy: -69.049 flat angles C4'-P-C4' energy: -63.033 flat angles P-C4'-P energy: -51.082 tors. eta vs tors. theta energy: -103.588 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -1394.952552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.952552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.352552 (E_RNA) where: Base-Base interactions energy: -809.600 where: short stacking energy: -322.019 Base-Backbone interact. energy: 0.982 local terms energy: -330.734802 where: bonds (distance) C4'-P energy: -58.743 bonds (distance) P-C4' energy: -59.586 flat angles C4'-P-C4' energy: -70.824 flat angles P-C4'-P energy: -45.618 tors. eta vs tors. theta energy: -95.964 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -1391.756533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.756533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.356533 (E_RNA) where: Base-Base interactions energy: -799.345 where: short stacking energy: -315.409 Base-Backbone interact. energy: -0.971 local terms energy: -334.039776 where: bonds (distance) C4'-P energy: -60.312 bonds (distance) P-C4' energy: -59.660 flat angles C4'-P-C4' energy: -74.977 flat angles P-C4'-P energy: -48.901 tors. eta vs tors. theta energy: -90.189 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -1350.871833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.871833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.271833 (E_RNA) where: Base-Base interactions energy: -776.986 where: short stacking energy: -317.643 Base-Backbone interact. energy: -0.923 local terms energy: -317.362309 where: bonds (distance) C4'-P energy: -58.466 bonds (distance) P-C4' energy: -57.197 flat angles C4'-P-C4' energy: -67.384 flat angles P-C4'-P energy: -40.511 tors. eta vs tors. theta energy: -93.804 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -1318.950813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.950813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.550813 (E_RNA) where: Base-Base interactions energy: -766.370 where: short stacking energy: -308.222 Base-Backbone interact. energy: -1.719 local terms energy: -302.462066 where: bonds (distance) C4'-P energy: -55.089 bonds (distance) P-C4' energy: -63.578 flat angles C4'-P-C4' energy: -56.380 flat angles P-C4'-P energy: -34.993 tors. eta vs tors. theta energy: -92.422 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -1279.581683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.581683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.581683 (E_RNA) where: Base-Base interactions energy: -741.446 where: short stacking energy: -301.710 Base-Backbone interact. energy: -3.116 local terms energy: -283.019697 where: bonds (distance) C4'-P energy: -48.985 bonds (distance) P-C4' energy: -47.275 flat angles C4'-P-C4' energy: -70.671 flat angles P-C4'-P energy: -38.609 tors. eta vs tors. theta energy: -77.479 Dist. restrs. and SS energy: -252.000 (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: 389 Temperature: 1.300000 Total energy: -1252.278891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.278891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.478891 (E_RNA) where: Base-Base interactions energy: -713.286 where: short stacking energy: -277.142 Base-Backbone interact. energy: -0.792 local terms energy: -284.401313 where: bonds (distance) C4'-P energy: -56.457 bonds (distance) P-C4' energy: -45.837 flat angles C4'-P-C4' energy: -69.633 flat angles P-C4'-P energy: -39.961 tors. eta vs tors. theta energy: -72.514 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -1220.712342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.712342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.712342 (E_RNA) where: Base-Base interactions energy: -686.498 where: short stacking energy: -285.439 Base-Backbone interact. energy: -0.093 local terms energy: -291.121250 where: bonds (distance) C4'-P energy: -51.088 bonds (distance) P-C4' energy: -54.312 flat angles C4'-P-C4' energy: -64.308 flat angles P-C4'-P energy: -45.404 tors. eta vs tors. theta energy: -76.009 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1511.335138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.335138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.135138 (E_RNA) where: Base-Base interactions energy: -870.079 where: short stacking energy: -370.072 Base-Backbone interact. energy: -0.862 local terms energy: -381.193834 where: bonds (distance) C4'-P energy: -63.443 bonds (distance) P-C4' energy: -70.879 flat angles C4'-P-C4' energy: -79.268 flat angles P-C4'-P energy: -54.803 tors. eta vs tors. theta energy: -112.800 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1508.606749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.606749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.206749 (E_RNA) where: Base-Base interactions energy: -868.858 where: short stacking energy: -368.427 Base-Backbone interact. energy: -1.651 local terms energy: -380.697324 where: bonds (distance) C4'-P energy: -80.450 bonds (distance) P-C4' energy: -67.272 flat angles C4'-P-C4' energy: -73.029 flat angles P-C4'-P energy: -44.074 tors. eta vs tors. theta energy: -115.872 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -1489.139451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.139451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.739451 (E_RNA) where: Base-Base interactions energy: -854.554 where: short stacking energy: -354.420 Base-Backbone interact. energy: -0.027 local terms energy: -377.157636 where: bonds (distance) C4'-P energy: -57.991 bonds (distance) P-C4' energy: -74.236 flat angles C4'-P-C4' energy: -79.225 flat angles P-C4'-P energy: -52.796 tors. eta vs tors. theta energy: -112.910 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -1406.443042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.443042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.843042 (E_RNA) where: Base-Base interactions energy: -817.975 where: short stacking energy: -334.459 Base-Backbone interact. energy: -1.057 local terms energy: -331.810284 where: bonds (distance) C4'-P energy: -58.937 bonds (distance) P-C4' energy: -61.591 flat angles C4'-P-C4' energy: -65.767 flat angles P-C4'-P energy: -48.323 tors. eta vs tors. theta energy: -97.192 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -1403.310980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.310980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.110980 (E_RNA) where: Base-Base interactions energy: -812.167 where: short stacking energy: -341.631 Base-Backbone interact. energy: 0.421 local terms energy: -341.364966 where: bonds (distance) C4'-P energy: -59.174 bonds (distance) P-C4' energy: -73.068 flat angles C4'-P-C4' energy: -68.179 flat angles P-C4'-P energy: -43.090 tors. eta vs tors. theta energy: -97.853 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -1357.119707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.119707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.919707 (E_RNA) where: Base-Base interactions energy: -779.934 where: short stacking energy: -317.123 Base-Backbone interact. energy: 0.589 local terms energy: -327.574658 where: bonds (distance) C4'-P energy: -59.497 bonds (distance) P-C4' energy: -59.510 flat angles C4'-P-C4' energy: -72.528 flat angles P-C4'-P energy: -41.977 tors. eta vs tors. theta energy: -94.061 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -1305.987469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.987469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.187469 (E_RNA) where: Base-Base interactions energy: -741.327 where: short stacking energy: -293.895 Base-Backbone interact. energy: -1.676 local terms energy: -309.184506 where: bonds (distance) C4'-P energy: -68.777 bonds (distance) P-C4' energy: -53.782 flat angles C4'-P-C4' energy: -61.614 flat angles P-C4'-P energy: -46.635 tors. eta vs tors. theta energy: -78.377 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -1346.072302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.072302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.472302 (E_RNA) where: Base-Base interactions energy: -774.631 where: short stacking energy: -324.518 Base-Backbone interact. energy: -0.296 local terms energy: -324.545110 where: bonds (distance) C4'-P energy: -58.815 bonds (distance) P-C4' energy: -61.370 flat angles C4'-P-C4' energy: -69.607 flat angles P-C4'-P energy: -35.735 tors. eta vs tors. theta energy: -99.018 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -1264.252235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.252235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.852235 (E_RNA) where: Base-Base interactions energy: -721.310 where: short stacking energy: -276.779 Base-Backbone interact. energy: 0.072 local terms energy: -285.614325 where: bonds (distance) C4'-P energy: -66.207 bonds (distance) P-C4' energy: -56.096 flat angles C4'-P-C4' energy: -53.701 flat angles P-C4'-P energy: -36.056 tors. eta vs tors. theta energy: -73.555 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -1248.970918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.970918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.170918 (E_RNA) where: Base-Base interactions energy: -720.411 where: short stacking energy: -275.953 Base-Backbone interact. energy: -1.622 local terms energy: -273.137836 where: bonds (distance) C4'-P energy: -45.334 bonds (distance) P-C4' energy: -55.092 flat angles C4'-P-C4' energy: -63.742 flat angles P-C4'-P energy: -40.257 tors. eta vs tors. theta energy: -68.712 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1544.445437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.445437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.845437 (E_RNA) where: Base-Base interactions energy: -885.010 where: short stacking energy: -379.618 Base-Backbone interact. energy: -0.105 local terms energy: -403.730229 where: bonds (distance) C4'-P energy: -72.436 bonds (distance) P-C4' energy: -82.047 flat angles C4'-P-C4' energy: -77.007 flat angles P-C4'-P energy: -61.068 tors. eta vs tors. theta energy: -111.171 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1519.869244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.869244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.069244 (E_RNA) where: Base-Base interactions energy: -878.992 where: short stacking energy: -367.966 Base-Backbone interact. energy: -1.046 local terms energy: -386.031624 where: bonds (distance) C4'-P energy: -69.781 bonds (distance) P-C4' energy: -68.458 flat angles C4'-P-C4' energy: -80.424 flat angles P-C4'-P energy: -55.703 tors. eta vs tors. theta energy: -111.666 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -1454.493577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.493577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.693577 (E_RNA) where: Base-Base interactions energy: -843.174 where: short stacking energy: -351.000 Base-Backbone interact. energy: 0.342 local terms energy: -357.861983 where: bonds (distance) C4'-P energy: -65.677 bonds (distance) P-C4' energy: -61.094 flat angles C4'-P-C4' energy: -71.980 flat angles P-C4'-P energy: -49.848 tors. eta vs tors. theta energy: -109.264 Dist. restrs. and SS energy: -253.800 (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: 391 Temperature: 1.050000 Total energy: -1392.015506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.015506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.415506 (E_RNA) where: Base-Base interactions energy: -794.015 where: short stacking energy: -326.265 Base-Backbone interact. energy: -0.418 local terms energy: -341.981933 where: bonds (distance) C4'-P energy: -67.219 bonds (distance) P-C4' energy: -66.973 flat angles C4'-P-C4' energy: -66.243 flat angles P-C4'-P energy: -48.530 tors. eta vs tors. theta energy: -93.018 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -1397.812689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.812689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.212689 (E_RNA) where: Base-Base interactions energy: -797.904 where: short stacking energy: -328.040 Base-Backbone interact. energy: -0.725 local terms energy: -343.583767 where: bonds (distance) C4'-P energy: -56.510 bonds (distance) P-C4' energy: -65.605 flat angles C4'-P-C4' energy: -67.477 flat angles P-C4'-P energy: -54.329 tors. eta vs tors. theta energy: -99.663 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -1352.097770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.097770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.697770 (E_RNA) where: Base-Base interactions energy: -773.785 where: short stacking energy: -318.081 Base-Backbone interact. energy: -2.327 local terms energy: -327.585529 where: bonds (distance) C4'-P energy: -55.506 bonds (distance) P-C4' energy: -58.980 flat angles C4'-P-C4' energy: -72.315 flat angles P-C4'-P energy: -45.944 tors. eta vs tors. theta energy: -94.841 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -1298.877387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.877387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.077387 (E_RNA) where: Base-Base interactions energy: -748.902 where: short stacking energy: -299.288 Base-Backbone interact. energy: 0.692 local terms energy: -296.867527 where: bonds (distance) C4'-P energy: -53.030 bonds (distance) P-C4' energy: -49.409 flat angles C4'-P-C4' energy: -61.749 flat angles P-C4'-P energy: -48.391 tors. eta vs tors. theta energy: -84.288 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -1285.721219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.721219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.321219 (E_RNA) where: Base-Base interactions energy: -719.937 where: short stacking energy: -279.786 Base-Backbone interact. energy: -0.735 local terms energy: -307.649096 where: bonds (distance) C4'-P energy: -51.104 bonds (distance) P-C4' energy: -51.761 flat angles C4'-P-C4' energy: -74.147 flat angles P-C4'-P energy: -43.151 tors. eta vs tors. theta energy: -87.486 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -1278.056665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.056665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.056665 (E_RNA) where: Base-Base interactions energy: -723.714 where: short stacking energy: -292.536 Base-Backbone interact. energy: -1.016 local terms energy: -301.327033 where: bonds (distance) C4'-P energy: -55.597 bonds (distance) P-C4' energy: -51.599 flat angles C4'-P-C4' energy: -67.674 flat angles P-C4'-P energy: -39.647 tors. eta vs tors. theta energy: -86.811 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -1229.703157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.703157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.703157 (E_RNA) where: Base-Base interactions energy: -697.777 where: short stacking energy: -274.204 Base-Backbone interact. energy: -1.882 local terms energy: -296.043476 where: bonds (distance) C4'-P energy: -61.363 bonds (distance) P-C4' energy: -56.186 flat angles C4'-P-C4' energy: -63.205 flat angles P-C4'-P energy: -41.850 tors. eta vs tors. theta energy: -73.439 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1510.772505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.772505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.972505 (E_RNA) where: Base-Base interactions energy: -869.971 where: short stacking energy: -374.450 Base-Backbone interact. energy: -0.613 local terms energy: -386.389272 where: bonds (distance) C4'-P energy: -72.601 bonds (distance) P-C4' energy: -67.486 flat angles C4'-P-C4' energy: -79.397 flat angles P-C4'-P energy: -54.134 tors. eta vs tors. theta energy: -112.771 Dist. restrs. and SS energy: -253.800 (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: 3 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1487.530114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.530114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.130114 (E_RNA) where: Base-Base interactions energy: -867.836 where: short stacking energy: -352.964 Base-Backbone interact. energy: -1.230 local terms energy: -361.064315 where: bonds (distance) C4'-P energy: -58.226 bonds (distance) P-C4' energy: -67.466 flat angles C4'-P-C4' energy: -68.582 flat angles P-C4'-P energy: -55.415 tors. eta vs tors. theta energy: -111.376 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -1460.290992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.290992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.890992 (E_RNA) where: Base-Base interactions energy: -824.176 where: short stacking energy: -335.270 Base-Backbone interact. energy: 0.157 local terms energy: -378.872788 where: bonds (distance) C4'-P energy: -62.869 bonds (distance) P-C4' energy: -74.115 flat angles C4'-P-C4' energy: -78.008 flat angles P-C4'-P energy: -59.291 tors. eta vs tors. theta energy: -104.590 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -1423.634154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.634154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.834154 (E_RNA) where: Base-Base interactions energy: -824.105 where: short stacking energy: -340.655 Base-Backbone interact. energy: -2.157 local terms energy: -343.572694 where: bonds (distance) C4'-P energy: -57.772 bonds (distance) P-C4' energy: -48.745 flat angles C4'-P-C4' energy: -75.106 flat angles P-C4'-P energy: -53.561 tors. eta vs tors. theta energy: -108.388 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -1412.943833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.943833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.743833 (E_RNA) where: Base-Base interactions energy: -802.524 where: short stacking energy: -331.386 Base-Backbone interact. energy: -0.310 local terms energy: -350.910418 where: bonds (distance) C4'-P energy: -67.340 bonds (distance) P-C4' energy: -61.259 flat angles C4'-P-C4' energy: -75.069 flat angles P-C4'-P energy: -48.544 tors. eta vs tors. theta energy: -98.698 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -1334.885452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.885452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.885452 (E_RNA) where: Base-Base interactions energy: -756.936 where: short stacking energy: -317.683 Base-Backbone interact. energy: -2.269 local terms energy: -323.680404 where: bonds (distance) C4'-P energy: -52.584 bonds (distance) P-C4' energy: -59.794 flat angles C4'-P-C4' energy: -70.779 flat angles P-C4'-P energy: -47.627 tors. eta vs tors. theta energy: -92.896 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -1319.814002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.814002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.214002 (E_RNA) where: Base-Base interactions energy: -782.958 where: short stacking energy: -329.663 Base-Backbone interact. energy: -1.713 local terms energy: -288.542723 where: bonds (distance) C4'-P energy: -33.974 bonds (distance) P-C4' energy: -41.166 flat angles C4'-P-C4' energy: -71.692 flat angles P-C4'-P energy: -48.740 tors. eta vs tors. theta energy: -92.972 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -1265.495503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.495503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.695503 (E_RNA) where: Base-Base interactions energy: -715.243 where: short stacking energy: -290.824 Base-Backbone interact. energy: -1.546 local terms energy: -294.907015 where: bonds (distance) C4'-P energy: -56.010 bonds (distance) P-C4' energy: -51.362 flat angles C4'-P-C4' energy: -69.755 flat angles P-C4'-P energy: -33.593 tors. eta vs tors. theta energy: -84.187 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -1258.221043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.221043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.221043 (E_RNA) where: Base-Base interactions energy: -724.252 where: short stacking energy: -281.115 Base-Backbone interact. energy: -0.861 local terms energy: -281.108006 where: bonds (distance) C4'-P energy: -42.277 bonds (distance) P-C4' energy: -47.448 flat angles C4'-P-C4' energy: -70.004 flat angles P-C4'-P energy: -32.594 tors. eta vs tors. theta energy: -88.784 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -1249.164589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.164589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.364589 (E_RNA) where: Base-Base interactions energy: -693.978 where: short stacking energy: -280.534 Base-Backbone interact. energy: 0.215 local terms energy: -301.601562 where: bonds (distance) C4'-P energy: -54.443 bonds (distance) P-C4' energy: -58.120 flat angles C4'-P-C4' energy: -60.754 flat angles P-C4'-P energy: -46.757 tors. eta vs tors. theta energy: -81.527 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1508.608948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.608948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.008948 (E_RNA) where: Base-Base interactions energy: -880.495 where: short stacking energy: -355.505 Base-Backbone interact. energy: -1.337 local terms energy: -371.177157 where: bonds (distance) C4'-P energy: -72.237 bonds (distance) P-C4' energy: -69.381 flat angles C4'-P-C4' energy: -68.540 flat angles P-C4'-P energy: -52.738 tors. eta vs tors. theta energy: -108.280 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1502.858185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.858185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.058185 (E_RNA) where: Base-Base interactions energy: -877.157 where: short stacking energy: -362.369 Base-Backbone interact. energy: -1.821 local terms energy: -370.079868 where: bonds (distance) C4'-P energy: -62.895 bonds (distance) P-C4' energy: -69.645 flat angles C4'-P-C4' energy: -76.430 flat angles P-C4'-P energy: -54.231 tors. eta vs tors. theta energy: -106.878 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -1481.722311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.722311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.322311 (E_RNA) where: Base-Base interactions energy: -850.173 where: short stacking energy: -349.107 Base-Backbone interact. energy: -1.453 local terms energy: -372.696287 where: bonds (distance) C4'-P energy: -69.167 bonds (distance) P-C4' energy: -71.235 flat angles C4'-P-C4' energy: -77.408 flat angles P-C4'-P energy: -47.293 tors. eta vs tors. theta energy: -107.592 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -1417.174250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.174250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.374250 (E_RNA) where: Base-Base interactions energy: -856.928 where: short stacking energy: -344.948 Base-Backbone interact. energy: -1.065 local terms energy: -314.382049 where: bonds (distance) C4'-P energy: -54.897 bonds (distance) P-C4' energy: -54.929 flat angles C4'-P-C4' energy: -67.345 flat angles P-C4'-P energy: -39.934 tors. eta vs tors. theta energy: -97.277 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -1416.737018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.737018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.537018 (E_RNA) where: Base-Base interactions energy: -813.352 where: short stacking energy: -332.389 Base-Backbone interact. energy: -0.459 local terms energy: -343.726514 where: bonds (distance) C4'-P energy: -62.558 bonds (distance) P-C4' energy: -59.613 flat angles C4'-P-C4' energy: -75.962 flat angles P-C4'-P energy: -53.809 tors. eta vs tors. theta energy: -91.784 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -1387.909409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.909409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.309409 (E_RNA) where: Base-Base interactions energy: -808.412 where: short stacking energy: -346.767 Base-Backbone interact. energy: 3.365 local terms energy: -327.263203 where: bonds (distance) C4'-P energy: -50.891 bonds (distance) P-C4' energy: -63.903 flat angles C4'-P-C4' energy: -67.409 flat angles P-C4'-P energy: -41.595 tors. eta vs tors. theta energy: -103.465 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -1286.307881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.307881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.307881 (E_RNA) where: Base-Base interactions energy: -718.097 where: short stacking energy: -282.348 Base-Backbone interact. energy: -1.864 local terms energy: -314.346753 where: bonds (distance) C4'-P energy: -58.184 bonds (distance) P-C4' energy: -63.831 flat angles C4'-P-C4' energy: -67.545 flat angles P-C4'-P energy: -43.844 tors. eta vs tors. theta energy: -80.943 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -1296.001402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.001402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.601402 (E_RNA) where: Base-Base interactions energy: -734.577 where: short stacking energy: -297.674 Base-Backbone interact. energy: 2.423 local terms energy: -315.447460 where: bonds (distance) C4'-P energy: -63.684 bonds (distance) P-C4' energy: -65.675 flat angles C4'-P-C4' energy: -60.035 flat angles P-C4'-P energy: -43.960 tors. eta vs tors. theta energy: -82.094 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -1244.899494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.899494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.699494 (E_RNA) where: Base-Base interactions energy: -716.662 where: short stacking energy: -284.858 Base-Backbone interact. energy: -1.796 local terms energy: -276.242082 where: bonds (distance) C4'-P energy: -39.737 bonds (distance) P-C4' energy: -55.020 flat angles C4'-P-C4' energy: -61.511 flat angles P-C4'-P energy: -45.238 tors. eta vs tors. theta energy: -74.736 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -1247.479770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.479770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.079770 (E_RNA) where: Base-Base interactions energy: -705.464 where: short stacking energy: -289.333 Base-Backbone interact. energy: 1.092 local terms energy: -285.707393 where: bonds (distance) C4'-P energy: -54.273 bonds (distance) P-C4' energy: -55.488 flat angles C4'-P-C4' energy: -52.308 flat angles P-C4'-P energy: -42.249 tors. eta vs tors. theta energy: -81.389 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1519.151499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.151499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.551499 (E_RNA) where: Base-Base interactions energy: -876.695 where: short stacking energy: -378.954 Base-Backbone interact. energy: -1.668 local terms energy: -385.189242 where: bonds (distance) C4'-P energy: -66.761 bonds (distance) P-C4' energy: -72.651 flat angles C4'-P-C4' energy: -75.701 flat angles P-C4'-P energy: -57.712 tors. eta vs tors. theta energy: -112.364 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1469.432926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.432926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.232926 (E_RNA) where: Base-Base interactions energy: -864.709 where: short stacking energy: -354.709 Base-Backbone interact. energy: -0.231 local terms energy: -345.293022 where: bonds (distance) C4'-P energy: -66.907 bonds (distance) P-C4' energy: -54.757 flat angles C4'-P-C4' energy: -70.625 flat angles P-C4'-P energy: -46.203 tors. eta vs tors. theta energy: -106.801 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -1476.949651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.949651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.749651 (E_RNA) where: Base-Base interactions energy: -846.975 where: short stacking energy: -352.596 Base-Backbone interact. energy: -1.589 local terms energy: -369.185277 where: bonds (distance) C4'-P energy: -60.121 bonds (distance) P-C4' energy: -66.394 flat angles C4'-P-C4' energy: -73.845 flat angles P-C4'-P energy: -63.618 tors. eta vs tors. theta energy: -105.207 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -1432.157649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.157649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.357649 (E_RNA) where: Base-Base interactions energy: -814.725 where: short stacking energy: -346.789 Base-Backbone interact. energy: -1.772 local terms energy: -361.860903 where: bonds (distance) C4'-P energy: -66.332 bonds (distance) P-C4' energy: -66.520 flat angles C4'-P-C4' energy: -72.042 flat angles P-C4'-P energy: -52.027 tors. eta vs tors. theta energy: -104.939 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -1392.316864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.316864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.116864 (E_RNA) where: Base-Base interactions energy: -802.132 where: short stacking energy: -328.112 Base-Backbone interact. energy: -0.030 local terms energy: -339.954767 where: bonds (distance) C4'-P energy: -53.423 bonds (distance) P-C4' energy: -69.052 flat angles C4'-P-C4' energy: -63.004 flat angles P-C4'-P energy: -56.359 tors. eta vs tors. theta energy: -98.116 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -1386.586101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.586101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.786101 (E_RNA) where: Base-Base interactions energy: -791.797 where: short stacking energy: -310.467 Base-Backbone interact. energy: -1.759 local terms energy: -339.230049 where: bonds (distance) C4'-P energy: -65.442 bonds (distance) P-C4' energy: -59.847 flat angles C4'-P-C4' energy: -66.610 flat angles P-C4'-P energy: -42.881 tors. eta vs tors. theta energy: -104.451 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -1343.785763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.785763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.185763 (E_RNA) where: Base-Base interactions energy: -784.415 where: short stacking energy: -315.209 Base-Backbone interact. energy: 2.303 local terms energy: -306.074239 where: bonds (distance) C4'-P energy: -58.229 bonds (distance) P-C4' energy: -45.295 flat angles C4'-P-C4' energy: -66.212 flat angles P-C4'-P energy: -39.792 tors. eta vs tors. theta energy: -96.547 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -1282.223522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.223522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.423522 (E_RNA) where: Base-Base interactions energy: -731.647 where: short stacking energy: -293.120 Base-Backbone interact. energy: -0.819 local terms energy: -295.957695 where: bonds (distance) C4'-P energy: -49.648 bonds (distance) P-C4' energy: -54.221 flat angles C4'-P-C4' energy: -66.199 flat angles P-C4'-P energy: -39.484 tors. eta vs tors. theta energy: -86.406 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -1272.513575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.513575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.713575 (E_RNA) where: Base-Base interactions energy: -736.023 where: short stacking energy: -293.147 Base-Backbone interact. energy: 0.053 local terms energy: -291.743536 where: bonds (distance) C4'-P energy: -40.327 bonds (distance) P-C4' energy: -52.943 flat angles C4'-P-C4' energy: -63.291 flat angles P-C4'-P energy: -46.100 tors. eta vs tors. theta energy: -89.082 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -1197.084410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.084410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.684410 (E_RNA) where: Base-Base interactions energy: -695.213 where: short stacking energy: -272.069 Base-Backbone interact. energy: -0.318 local terms energy: -253.152923 where: bonds (distance) C4'-P energy: -56.003 bonds (distance) P-C4' energy: -41.111 flat angles C4'-P-C4' energy: -61.766 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -75.621 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1510.155072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.155072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.755072 (E_RNA) where: Base-Base interactions energy: -877.014 where: short stacking energy: -359.096 Base-Backbone interact. energy: -2.004 local terms energy: -373.736955 where: bonds (distance) C4'-P energy: -68.043 bonds (distance) P-C4' energy: -65.259 flat angles C4'-P-C4' energy: -74.645 flat angles P-C4'-P energy: -54.893 tors. eta vs tors. theta energy: -110.898 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1485.956125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.956125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.356125 (E_RNA) where: Base-Base interactions energy: -849.206 where: short stacking energy: -345.671 Base-Backbone interact. energy: -1.594 local terms energy: -379.556351 where: bonds (distance) C4'-P energy: -63.660 bonds (distance) P-C4' energy: -69.787 flat angles C4'-P-C4' energy: -81.064 flat angles P-C4'-P energy: -53.707 tors. eta vs tors. theta energy: -111.338 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -1488.872750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.872750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.472750 (E_RNA) where: Base-Base interactions energy: -867.523 where: short stacking energy: -352.560 Base-Backbone interact. energy: -1.394 local terms energy: -362.555395 where: bonds (distance) C4'-P energy: -65.431 bonds (distance) P-C4' energy: -61.585 flat angles C4'-P-C4' energy: -73.979 flat angles P-C4'-P energy: -55.701 tors. eta vs tors. theta energy: -105.859 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -1436.723834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.723834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.923834 (E_RNA) where: Base-Base interactions energy: -837.003 where: short stacking energy: -351.479 Base-Backbone interact. energy: 0.552 local terms energy: -346.473219 where: bonds (distance) C4'-P energy: -51.205 bonds (distance) P-C4' energy: -66.494 flat angles C4'-P-C4' energy: -70.331 flat angles P-C4'-P energy: -52.712 tors. eta vs tors. theta energy: -105.731 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -1379.893333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.893333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.293333 (E_RNA) where: Base-Base interactions energy: -791.100 where: short stacking energy: -337.990 Base-Backbone interact. energy: 0.895 local terms energy: -334.087756 where: bonds (distance) C4'-P energy: -53.204 bonds (distance) P-C4' energy: -63.219 flat angles C4'-P-C4' energy: -67.536 flat angles P-C4'-P energy: -50.112 tors. eta vs tors. theta energy: -100.017 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -1375.706838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.706838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.506838 (E_RNA) where: Base-Base interactions energy: -801.813 where: short stacking energy: -333.679 Base-Backbone interact. energy: 0.069 local terms energy: -314.763196 where: bonds (distance) C4'-P energy: -59.544 bonds (distance) P-C4' energy: -52.853 flat angles C4'-P-C4' energy: -64.322 flat angles P-C4'-P energy: -42.212 tors. eta vs tors. theta energy: -95.832 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -1332.508745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.508745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.708745 (E_RNA) where: Base-Base interactions energy: -759.807 where: short stacking energy: -309.176 Base-Backbone interact. energy: -1.329 local terms energy: -317.573188 where: bonds (distance) C4'-P energy: -53.786 bonds (distance) P-C4' energy: -59.970 flat angles C4'-P-C4' energy: -68.335 flat angles P-C4'-P energy: -43.718 tors. eta vs tors. theta energy: -91.764 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -1312.379507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.379507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.779507 (E_RNA) where: Base-Base interactions energy: -741.403 where: short stacking energy: -312.862 Base-Backbone interact. energy: -0.795 local terms energy: -323.580787 where: bonds (distance) C4'-P energy: -60.042 bonds (distance) P-C4' energy: -68.112 flat angles C4'-P-C4' energy: -64.653 flat angles P-C4'-P energy: -38.719 tors. eta vs tors. theta energy: -92.055 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -1252.237726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.237726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.437726 (E_RNA) where: Base-Base interactions energy: -708.349 where: short stacking energy: -279.974 Base-Backbone interact. energy: -0.565 local terms energy: -289.523767 where: bonds (distance) C4'-P energy: -55.406 bonds (distance) P-C4' energy: -48.008 flat angles C4'-P-C4' energy: -71.329 flat angles P-C4'-P energy: -30.461 tors. eta vs tors. theta energy: -84.319 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -1228.847539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.847539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.447539 (E_RNA) where: Base-Base interactions energy: -714.063 where: short stacking energy: -284.294 Base-Backbone interact. energy: -0.948 local terms energy: -265.437291 where: bonds (distance) C4'-P energy: -48.072 bonds (distance) P-C4' energy: -56.925 flat angles C4'-P-C4' energy: -64.717 flat angles P-C4'-P energy: -29.252 tors. eta vs tors. theta energy: -66.472 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1509.061232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.061232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.661232 (E_RNA) where: Base-Base interactions energy: -897.597 where: short stacking energy: -372.413 Base-Backbone interact. energy: -1.279 local terms energy: -352.785895 where: bonds (distance) C4'-P energy: -57.088 bonds (distance) P-C4' energy: -65.531 flat angles C4'-P-C4' energy: -72.679 flat angles P-C4'-P energy: -47.573 tors. eta vs tors. theta energy: -109.915 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1498.929869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.929869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.929869 (E_RNA) where: Base-Base interactions energy: -870.717 where: short stacking energy: -358.231 Base-Backbone interact. energy: -0.465 local terms energy: -375.747750 where: bonds (distance) C4'-P energy: -63.042 bonds (distance) P-C4' energy: -72.233 flat angles C4'-P-C4' energy: -80.672 flat angles P-C4'-P energy: -51.025 tors. eta vs tors. theta energy: -108.776 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -1485.483065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.483065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.083065 (E_RNA) where: Base-Base interactions energy: -860.846 where: short stacking energy: -347.397 Base-Backbone interact. energy: -2.393 local terms energy: -364.843955 where: bonds (distance) C4'-P energy: -64.340 bonds (distance) P-C4' energy: -68.468 flat angles C4'-P-C4' energy: -82.299 flat angles P-C4'-P energy: -44.785 tors. eta vs tors. theta energy: -104.952 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -1442.490679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.490679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.090679 (E_RNA) where: Base-Base interactions energy: -833.870 where: short stacking energy: -346.505 Base-Backbone interact. energy: -1.621 local terms energy: -349.599665 where: bonds (distance) C4'-P energy: -66.349 bonds (distance) P-C4' energy: -63.525 flat angles C4'-P-C4' energy: -74.299 flat angles P-C4'-P energy: -46.461 tors. eta vs tors. theta energy: -98.966 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -1398.231020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.231020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.631020 (E_RNA) where: Base-Base interactions energy: -809.905 where: short stacking energy: -332.202 Base-Backbone interact. energy: -0.504 local terms energy: -332.222171 where: bonds (distance) C4'-P energy: -51.873 bonds (distance) P-C4' energy: -71.300 flat angles C4'-P-C4' energy: -68.187 flat angles P-C4'-P energy: -42.170 tors. eta vs tors. theta energy: -98.692 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -1344.271759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.271759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.871759 (E_RNA) where: Base-Base interactions energy: -747.698 where: short stacking energy: -307.569 Base-Backbone interact. energy: -0.163 local terms energy: -339.009994 where: bonds (distance) C4'-P energy: -58.361 bonds (distance) P-C4' energy: -65.383 flat angles C4'-P-C4' energy: -75.797 flat angles P-C4'-P energy: -38.814 tors. eta vs tors. theta energy: -100.655 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -1361.645770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.645770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.045770 (E_RNA) where: Base-Base interactions energy: -773.828 where: short stacking energy: -317.509 Base-Backbone interact. energy: -0.005 local terms energy: -332.213304 where: bonds (distance) C4'-P energy: -55.043 bonds (distance) P-C4' energy: -55.290 flat angles C4'-P-C4' energy: -72.381 flat angles P-C4'-P energy: -48.942 tors. eta vs tors. theta energy: -100.556 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -1320.415441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.415441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.815441 (E_RNA) where: Base-Base interactions energy: -760.130 where: short stacking energy: -300.936 Base-Backbone interact. energy: -0.483 local terms energy: -304.203128 where: bonds (distance) C4'-P energy: -60.529 bonds (distance) P-C4' energy: -58.813 flat angles C4'-P-C4' energy: -64.722 flat angles P-C4'-P energy: -37.117 tors. eta vs tors. theta energy: -83.022 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -1236.868408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.868408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.868408 (E_RNA) where: Base-Base interactions energy: -703.841 where: short stacking energy: -277.061 Base-Backbone interact. energy: -0.972 local terms energy: -280.054851 where: bonds (distance) C4'-P energy: -46.688 bonds (distance) P-C4' energy: -56.247 flat angles C4'-P-C4' energy: -59.020 flat angles P-C4'-P energy: -43.380 tors. eta vs tors. theta energy: -74.720 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -1250.251093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.251093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.251093 (E_RNA) where: Base-Base interactions energy: -712.802 where: short stacking energy: -275.154 Base-Backbone interact. energy: -0.965 local terms energy: -284.483332 where: bonds (distance) C4'-P energy: -41.827 bonds (distance) P-C4' energy: -61.733 flat angles C4'-P-C4' energy: -65.511 flat angles P-C4'-P energy: -28.378 tors. eta vs tors. theta energy: -87.034 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1506.460652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.460652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.860652 (E_RNA) where: Base-Base interactions energy: -883.430 where: short stacking energy: -363.038 Base-Backbone interact. energy: -2.093 local terms energy: -365.337600 where: bonds (distance) C4'-P energy: -67.312 bonds (distance) P-C4' energy: -65.517 flat angles C4'-P-C4' energy: -75.990 flat angles P-C4'-P energy: -53.120 tors. eta vs tors. theta energy: -103.399 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1499.287680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.287680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.287680 (E_RNA) where: Base-Base interactions energy: -860.587 where: short stacking energy: -360.126 Base-Backbone interact. energy: -0.961 local terms energy: -385.739276 where: bonds (distance) C4'-P energy: -76.974 bonds (distance) P-C4' energy: -65.795 flat angles C4'-P-C4' energy: -81.714 flat angles P-C4'-P energy: -46.812 tors. eta vs tors. theta energy: -114.443 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -1480.459742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.459742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.659742 (E_RNA) where: Base-Base interactions energy: -881.043 where: short stacking energy: -348.354 Base-Backbone interact. energy: -1.498 local terms energy: -344.118760 where: bonds (distance) C4'-P energy: -58.122 bonds (distance) P-C4' energy: -69.823 flat angles C4'-P-C4' energy: -75.815 flat angles P-C4'-P energy: -40.893 tors. eta vs tors. theta energy: -99.465 Dist. restrs. and SS energy: -253.800 (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: 397 Temperature: 1.050000 Total energy: -1426.330676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.330676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.530676 (E_RNA) where: Base-Base interactions energy: -830.817 where: short stacking energy: -330.555 Base-Backbone interact. energy: 4.842 local terms energy: -346.556126 where: bonds (distance) C4'-P energy: -55.799 bonds (distance) P-C4' energy: -60.351 flat angles C4'-P-C4' energy: -74.413 flat angles P-C4'-P energy: -54.311 tors. eta vs tors. theta energy: -101.683 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -1381.803377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.803377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.203377 (E_RNA) where: Base-Base interactions energy: -796.609 where: short stacking energy: -314.033 Base-Backbone interact. energy: 1.238 local terms energy: -330.831698 where: bonds (distance) C4'-P energy: -61.077 bonds (distance) P-C4' energy: -63.180 flat angles C4'-P-C4' energy: -67.510 flat angles P-C4'-P energy: -51.303 tors. eta vs tors. theta energy: -87.762 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -1417.193632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.193632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.993632 (E_RNA) where: Base-Base interactions energy: -815.200 where: short stacking energy: -342.849 Base-Backbone interact. energy: -0.499 local terms energy: -351.295402 where: bonds (distance) C4'-P energy: -47.438 bonds (distance) P-C4' energy: -69.260 flat angles C4'-P-C4' energy: -79.062 flat angles P-C4'-P energy: -47.078 tors. eta vs tors. theta energy: -108.457 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -1335.828843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.828843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.028843 (E_RNA) where: Base-Base interactions energy: -761.756 where: short stacking energy: -320.269 Base-Backbone interact. energy: -0.349 local terms energy: -319.923664 where: bonds (distance) C4'-P energy: -60.180 bonds (distance) P-C4' energy: -47.223 flat angles C4'-P-C4' energy: -66.536 flat angles P-C4'-P energy: -54.982 tors. eta vs tors. theta energy: -91.002 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -1324.888932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.888932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.488932 (E_RNA) where: Base-Base interactions energy: -745.306 where: short stacking energy: -296.072 Base-Backbone interact. energy: -1.633 local terms energy: -329.549982 where: bonds (distance) C4'-P energy: -66.403 bonds (distance) P-C4' energy: -58.745 flat angles C4'-P-C4' energy: -63.153 flat angles P-C4'-P energy: -47.053 tors. eta vs tors. theta energy: -94.195 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -1254.369246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.369246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.969246 (E_RNA) where: Base-Base interactions energy: -700.800 where: short stacking energy: -270.868 Base-Backbone interact. energy: -1.410 local terms energy: -294.759602 where: bonds (distance) C4'-P energy: -63.861 bonds (distance) P-C4' energy: -48.140 flat angles C4'-P-C4' energy: -71.377 flat angles P-C4'-P energy: -32.083 tors. eta vs tors. theta energy: -79.298 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -1257.144516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.144516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.544516 (E_RNA) where: Base-Base interactions energy: -721.733 where: short stacking energy: -284.480 Base-Backbone interact. energy: -2.033 local terms energy: -286.778457 where: bonds (distance) C4'-P energy: -62.832 bonds (distance) P-C4' energy: -34.080 flat angles C4'-P-C4' energy: -62.573 flat angles P-C4'-P energy: -46.277 tors. eta vs tors. theta energy: -81.017 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1519.963499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.963499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.763499 (E_RNA) where: Base-Base interactions energy: -874.818 where: short stacking energy: -358.834 Base-Backbone interact. energy: -0.146 local terms energy: -385.799692 where: bonds (distance) C4'-P energy: -71.349 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -76.777 flat angles P-C4'-P energy: -58.291 tors. eta vs tors. theta energy: -111.388 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1496.402831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.402831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.202831 (E_RNA) where: Base-Base interactions energy: -864.797 where: short stacking energy: -361.623 Base-Backbone interact. energy: -0.080 local terms energy: -381.326005 where: bonds (distance) C4'-P energy: -66.944 bonds (distance) P-C4' energy: -67.519 flat angles C4'-P-C4' energy: -83.774 flat angles P-C4'-P energy: -54.332 tors. eta vs tors. theta energy: -108.757 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -1453.468038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.468038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.668038 (E_RNA) where: Base-Base interactions energy: -847.373 where: short stacking energy: -349.014 Base-Backbone interact. energy: 0.231 local terms energy: -352.526366 where: bonds (distance) C4'-P energy: -64.243 bonds (distance) P-C4' energy: -64.953 flat angles C4'-P-C4' energy: -73.731 flat angles P-C4'-P energy: -48.208 tors. eta vs tors. theta energy: -101.392 Dist. restrs. and SS energy: -253.800 (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: 398 Temperature: 1.050000 Total energy: -1426.471034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.471034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.471034 (E_RNA) where: Base-Base interactions energy: -806.959 where: short stacking energy: -355.751 Base-Backbone interact. energy: -0.644 local terms energy: -366.867349 where: bonds (distance) C4'-P energy: -55.128 bonds (distance) P-C4' energy: -65.695 flat angles C4'-P-C4' energy: -87.262 flat angles P-C4'-P energy: -54.595 tors. eta vs tors. theta energy: -104.187 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -1429.716872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.716872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.316872 (E_RNA) where: Base-Base interactions energy: -819.372 where: short stacking energy: -339.346 Base-Backbone interact. energy: 0.913 local terms energy: -353.857896 where: bonds (distance) C4'-P energy: -59.823 bonds (distance) P-C4' energy: -56.907 flat angles C4'-P-C4' energy: -71.474 flat angles P-C4'-P energy: -55.659 tors. eta vs tors. theta energy: -109.995 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -1371.948230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.948230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.548230 (E_RNA) where: Base-Base interactions energy: -805.763 where: short stacking energy: -329.061 Base-Backbone interact. energy: -0.888 local terms energy: -307.897323 where: bonds (distance) C4'-P energy: -54.083 bonds (distance) P-C4' energy: -41.337 flat angles C4'-P-C4' energy: -64.701 flat angles P-C4'-P energy: -48.302 tors. eta vs tors. theta energy: -99.474 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -1352.415884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.415884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.415884 (E_RNA) where: Base-Base interactions energy: -778.230 where: short stacking energy: -329.073 Base-Backbone interact. energy: -0.723 local terms energy: -321.462092 where: bonds (distance) C4'-P energy: -55.029 bonds (distance) P-C4' energy: -61.007 flat angles C4'-P-C4' energy: -66.659 flat angles P-C4'-P energy: -42.804 tors. eta vs tors. theta energy: -95.963 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -1293.832484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.832484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.032484 (E_RNA) where: Base-Base interactions energy: -721.473 where: short stacking energy: -290.730 Base-Backbone interact. energy: -1.999 local terms energy: -316.560429 where: bonds (distance) C4'-P energy: -65.116 bonds (distance) P-C4' energy: -64.791 flat angles C4'-P-C4' energy: -55.992 flat angles P-C4'-P energy: -41.859 tors. eta vs tors. theta energy: -88.803 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -1286.397283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.397283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.597283 (E_RNA) where: Base-Base interactions energy: -757.541 where: short stacking energy: -294.138 Base-Backbone interact. energy: -0.726 local terms energy: -274.330674 where: bonds (distance) C4'-P energy: -46.249 bonds (distance) P-C4' energy: -56.489 flat angles C4'-P-C4' energy: -54.701 flat angles P-C4'-P energy: -34.474 tors. eta vs tors. theta energy: -82.418 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -1231.073510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.073510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.073510 (E_RNA) where: Base-Base interactions energy: -685.513 where: short stacking energy: -269.605 Base-Backbone interact. energy: -1.220 local terms energy: -301.340312 where: bonds (distance) C4'-P energy: -47.571 bonds (distance) P-C4' energy: -70.007 flat angles C4'-P-C4' energy: -64.825 flat angles P-C4'-P energy: -45.248 tors. eta vs tors. theta energy: -73.688 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1541.726950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.726950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.526950 (E_RNA) where: Base-Base interactions energy: -909.892 where: short stacking energy: -377.287 Base-Backbone interact. energy: -0.732 local terms energy: -371.902491 where: bonds (distance) C4'-P energy: -66.545 bonds (distance) P-C4' energy: -70.932 flat angles C4'-P-C4' energy: -67.698 flat angles P-C4'-P energy: -52.906 tors. eta vs tors. theta energy: -113.820 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1502.464136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.464136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.864136 (E_RNA) where: Base-Base interactions energy: -868.520 where: short stacking energy: -361.969 Base-Backbone interact. energy: 1.138 local terms energy: -379.481887 where: bonds (distance) C4'-P energy: -70.093 bonds (distance) P-C4' energy: -65.536 flat angles C4'-P-C4' energy: -81.442 flat angles P-C4'-P energy: -49.520 tors. eta vs tors. theta energy: -112.891 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -1477.835095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.835095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.035095 (E_RNA) where: Base-Base interactions energy: -840.172 where: short stacking energy: -360.050 Base-Backbone interact. energy: 0.544 local terms energy: -384.406388 where: bonds (distance) C4'-P energy: -69.096 bonds (distance) P-C4' energy: -69.621 flat angles C4'-P-C4' energy: -75.605 flat angles P-C4'-P energy: -56.737 tors. eta vs tors. theta energy: -113.347 Dist. restrs. and SS energy: -253.800 (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: 399 Temperature: 1.050000 Total energy: -1443.506940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.506940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.906940 (E_RNA) where: Base-Base interactions energy: -863.580 where: short stacking energy: -361.971 Base-Backbone interact. energy: 0.609 local terms energy: -324.935313 where: bonds (distance) C4'-P energy: -55.625 bonds (distance) P-C4' energy: -50.391 flat angles C4'-P-C4' energy: -72.860 flat angles P-C4'-P energy: -40.772 tors. eta vs tors. theta energy: -105.287 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -1403.188266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.188266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.188266 (E_RNA) where: Base-Base interactions energy: -787.387 where: short stacking energy: -324.889 Base-Backbone interact. energy: -0.635 local terms energy: -363.166369 where: bonds (distance) C4'-P energy: -63.556 bonds (distance) P-C4' energy: -63.219 flat angles C4'-P-C4' energy: -79.794 flat angles P-C4'-P energy: -52.529 tors. eta vs tors. theta energy: -104.068 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -1366.030762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.030762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.030762 (E_RNA) where: Base-Base interactions energy: -774.697 where: short stacking energy: -314.444 Base-Backbone interact. energy: -1.082 local terms energy: -338.251449 where: bonds (distance) C4'-P energy: -58.636 bonds (distance) P-C4' energy: -57.619 flat angles C4'-P-C4' energy: -74.018 flat angles P-C4'-P energy: -55.911 tors. eta vs tors. theta energy: -92.067 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -1387.966934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.966934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.366934 (E_RNA) where: Base-Base interactions energy: -800.922 where: short stacking energy: -328.755 Base-Backbone interact. energy: -0.789 local terms energy: -330.656353 where: bonds (distance) C4'-P energy: -57.024 bonds (distance) P-C4' energy: -59.807 flat angles C4'-P-C4' energy: -66.119 flat angles P-C4'-P energy: -49.820 tors. eta vs tors. theta energy: -97.886 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -1357.870411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.870411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.070411 (E_RNA) where: Base-Base interactions energy: -780.115 where: short stacking energy: -317.198 Base-Backbone interact. energy: -0.786 local terms energy: -323.170180 where: bonds (distance) C4'-P energy: -55.699 bonds (distance) P-C4' energy: -67.148 flat angles C4'-P-C4' energy: -72.189 flat angles P-C4'-P energy: -33.217 tors. eta vs tors. theta energy: -94.917 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -1282.821881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.821881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.221881 (E_RNA) where: Base-Base interactions energy: -724.654 where: short stacking energy: -285.882 Base-Backbone interact. energy: -1.732 local terms energy: -300.836346 where: bonds (distance) C4'-P energy: -47.885 bonds (distance) P-C4' energy: -58.540 flat angles C4'-P-C4' energy: -61.453 flat angles P-C4'-P energy: -46.736 tors. eta vs tors. theta energy: -86.223 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -1230.340802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.340802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.540802 (E_RNA) where: Base-Base interactions energy: -690.902 where: short stacking energy: -276.287 Base-Backbone interact. energy: -0.967 local terms energy: -284.671959 where: bonds (distance) C4'-P energy: -52.300 bonds (distance) P-C4' energy: -52.570 flat angles C4'-P-C4' energy: -72.050 flat angles P-C4'-P energy: -28.483 tors. eta vs tors. theta energy: -79.269 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1515.347667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.347667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.947667 (E_RNA) where: Base-Base interactions energy: -884.674 where: short stacking energy: -375.664 Base-Backbone interact. energy: -0.454 local terms energy: -372.819376 where: bonds (distance) C4'-P energy: -59.039 bonds (distance) P-C4' energy: -68.209 flat angles C4'-P-C4' energy: -76.175 flat angles P-C4'-P energy: -57.522 tors. eta vs tors. theta energy: -111.874 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -1503.004208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.004208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.404208 (E_RNA) where: Base-Base interactions energy: -869.325 where: short stacking energy: -362.769 Base-Backbone interact. energy: -0.414 local terms energy: -377.664989 where: bonds (distance) C4'-P energy: -63.941 bonds (distance) P-C4' energy: -71.164 flat angles C4'-P-C4' energy: -83.319 flat angles P-C4'-P energy: -51.501 tors. eta vs tors. theta energy: -107.741 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -1470.322037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.322037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.522037 (E_RNA) where: Base-Base interactions energy: -853.465 where: short stacking energy: -351.164 Base-Backbone interact. energy: -1.811 local terms energy: -361.246382 where: bonds (distance) C4'-P energy: -62.021 bonds (distance) P-C4' energy: -65.438 flat angles C4'-P-C4' energy: -76.397 flat angles P-C4'-P energy: -51.665 tors. eta vs tors. theta energy: -105.726 Dist. restrs. and SS energy: -253.800 (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: 400 Temperature: 1.050000 Total energy: -1417.352982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.352982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.152982 (E_RNA) where: Base-Base interactions energy: -828.226 where: short stacking energy: -335.166 Base-Backbone interact. energy: -0.501 local terms energy: -338.426012 where: bonds (distance) C4'-P energy: -56.435 bonds (distance) P-C4' energy: -55.033 flat angles C4'-P-C4' energy: -71.759 flat angles P-C4'-P energy: -55.014 tors. eta vs tors. theta energy: -100.185 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -1410.463157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.463157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.663157 (E_RNA) where: Base-Base interactions energy: -802.338 where: short stacking energy: -328.807 Base-Backbone interact. energy: -0.481 local terms energy: -353.844000 where: bonds (distance) C4'-P energy: -55.101 bonds (distance) P-C4' energy: -67.144 flat angles C4'-P-C4' energy: -75.243 flat angles P-C4'-P energy: -52.478 tors. eta vs tors. theta energy: -103.877 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -1383.767205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.767205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.567205 (E_RNA) where: Base-Base interactions energy: -789.424 where: short stacking energy: -316.236 Base-Backbone interact. energy: -2.595 local terms energy: -332.547825 where: bonds (distance) C4'-P energy: -50.689 bonds (distance) P-C4' energy: -70.296 flat angles C4'-P-C4' energy: -70.176 flat angles P-C4'-P energy: -51.998 tors. eta vs tors. theta energy: -89.388 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -1340.136949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.136949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.536949 (E_RNA) where: Base-Base interactions energy: -775.755 where: short stacking energy: -325.870 Base-Backbone interact. energy: -2.252 local terms energy: -315.529858 where: bonds (distance) C4'-P energy: -63.131 bonds (distance) P-C4' energy: -61.062 flat angles C4'-P-C4' energy: -64.221 flat angles P-C4'-P energy: -38.754 tors. eta vs tors. theta energy: -88.362 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -1302.659351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.659351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.059351 (E_RNA) where: Base-Base interactions energy: -733.973 where: short stacking energy: -294.500 Base-Backbone interact. energy: 0.285 local terms energy: -313.370863 where: bonds (distance) C4'-P energy: -56.885 bonds (distance) P-C4' energy: -65.189 flat angles C4'-P-C4' energy: -57.785 flat angles P-C4'-P energy: -47.652 tors. eta vs tors. theta energy: -85.861 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -1270.469404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.469404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.869404 (E_RNA) where: Base-Base interactions energy: -730.854 where: short stacking energy: -284.796 Base-Backbone interact. energy: 1.662 local terms energy: -285.677535 where: bonds (distance) C4'-P energy: -52.734 bonds (distance) P-C4' energy: -41.125 flat angles C4'-P-C4' energy: -58.516 flat angles P-C4'-P energy: -48.285 tors. eta vs tors. theta energy: -85.017 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -1237.614623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.614623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.614623 (E_RNA) where: Base-Base interactions energy: -713.958 where: short stacking energy: -290.386 Base-Backbone interact. energy: 0.618 local terms energy: -272.274775 where: bonds (distance) C4'-P energy: -53.075 bonds (distance) P-C4' energy: -38.358 flat angles C4'-P-C4' energy: -62.717 flat angles P-C4'-P energy: -36.233 tors. eta vs tors. theta energy: -81.892 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1531.978044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.978044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.578044 (E_RNA) where: Base-Base interactions energy: -906.837 where: short stacking energy: -370.978 Base-Backbone interact. energy: -0.811 local terms energy: -366.930291 where: bonds (distance) C4'-P energy: -61.050 bonds (distance) P-C4' energy: -66.269 flat angles C4'-P-C4' energy: -77.382 flat angles P-C4'-P energy: -52.459 tors. eta vs tors. theta energy: -109.771 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1498.239585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.239585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.639585 (E_RNA) where: Base-Base interactions energy: -876.293 where: short stacking energy: -361.233 Base-Backbone interact. energy: -0.550 local terms energy: -365.796815 where: bonds (distance) C4'-P energy: -67.768 bonds (distance) P-C4' energy: -61.215 flat angles C4'-P-C4' energy: -74.254 flat angles P-C4'-P energy: -53.276 tors. eta vs tors. theta energy: -109.284 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -1479.509720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.509720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.909720 (E_RNA) where: Base-Base interactions energy: -843.910 where: short stacking energy: -350.065 Base-Backbone interact. energy: -1.270 local terms energy: -378.729631 where: bonds (distance) C4'-P energy: -71.545 bonds (distance) P-C4' energy: -61.686 flat angles C4'-P-C4' energy: -82.843 flat angles P-C4'-P energy: -54.093 tors. eta vs tors. theta energy: -108.563 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -1426.074711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.074711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.474711 (E_RNA) where: Base-Base interactions energy: -827.675 where: short stacking energy: -344.542 Base-Backbone interact. energy: -0.338 local terms energy: -342.462251 where: bonds (distance) C4'-P energy: -58.638 bonds (distance) P-C4' energy: -60.091 flat angles C4'-P-C4' energy: -73.930 flat angles P-C4'-P energy: -46.685 tors. eta vs tors. theta energy: -103.117 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -1389.255916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.255916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.655916 (E_RNA) where: Base-Base interactions energy: -800.214 where: short stacking energy: -319.346 Base-Backbone interact. energy: 0.122 local terms energy: -333.563798 where: bonds (distance) C4'-P energy: -60.297 bonds (distance) P-C4' energy: -66.459 flat angles C4'-P-C4' energy: -70.101 flat angles P-C4'-P energy: -41.950 tors. eta vs tors. theta energy: -94.758 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -1368.698379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.698379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.298379 (E_RNA) where: Base-Base interactions energy: -775.200 where: short stacking energy: -329.548 Base-Backbone interact. energy: -2.130 local terms energy: -333.968825 where: bonds (distance) C4'-P energy: -62.451 bonds (distance) P-C4' energy: -58.545 flat angles C4'-P-C4' energy: -71.939 flat angles P-C4'-P energy: -46.554 tors. eta vs tors. theta energy: -94.481 Dist. restrs. and SS energy: -257.400 (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: 401 Temperature: 1.200000 Total energy: -1319.444187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.444187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.444187 (E_RNA) where: Base-Base interactions energy: -764.545 where: short stacking energy: -312.758 Base-Backbone interact. energy: -0.877 local terms energy: -302.022478 where: bonds (distance) C4'-P energy: -60.694 bonds (distance) P-C4' energy: -49.239 flat angles C4'-P-C4' energy: -62.559 flat angles P-C4'-P energy: -45.368 tors. eta vs tors. theta energy: -84.162 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -1286.626442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.626442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.426442 (E_RNA) where: Base-Base interactions energy: -747.902 where: short stacking energy: -301.271 Base-Backbone interact. energy: 0.174 local terms energy: -288.698321 where: bonds (distance) C4'-P energy: -46.824 bonds (distance) P-C4' energy: -54.454 flat angles C4'-P-C4' energy: -65.078 flat angles P-C4'-P energy: -33.526 tors. eta vs tors. theta energy: -88.815 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -1308.944915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.944915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.744915 (E_RNA) where: Base-Base interactions energy: -738.754 where: short stacking energy: -292.754 Base-Backbone interact. energy: -0.722 local terms energy: -319.268936 where: bonds (distance) C4'-P energy: -61.643 bonds (distance) P-C4' energy: -54.397 flat angles C4'-P-C4' energy: -67.200 flat angles P-C4'-P energy: -49.620 tors. eta vs tors. theta energy: -86.409 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -1230.126931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.126931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.726931 (E_RNA) where: Base-Base interactions energy: -692.468 where: short stacking energy: -279.684 Base-Backbone interact. energy: -0.996 local terms energy: -288.262867 where: bonds (distance) C4'-P energy: -53.868 bonds (distance) P-C4' energy: -59.343 flat angles C4'-P-C4' energy: -68.233 flat angles P-C4'-P energy: -34.014 tors. eta vs tors. theta energy: -72.804 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1533.388212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.388212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.588212 (E_RNA) where: Base-Base interactions energy: -893.142 where: short stacking energy: -375.113 Base-Backbone interact. energy: -0.577 local terms energy: -385.869038 where: bonds (distance) C4'-P energy: -77.612 bonds (distance) P-C4' energy: -57.395 flat angles C4'-P-C4' energy: -86.059 flat angles P-C4'-P energy: -51.734 tors. eta vs tors. theta energy: -113.068 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -1503.061115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.061115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.461115 (E_RNA) where: Base-Base interactions energy: -874.275 where: short stacking energy: -361.295 Base-Backbone interact. energy: 0.531 local terms energy: -373.716686 where: bonds (distance) C4'-P energy: -59.735 bonds (distance) P-C4' energy: -70.501 flat angles C4'-P-C4' energy: -79.683 flat angles P-C4'-P energy: -55.959 tors. eta vs tors. theta energy: -107.838 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -1464.136008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.136008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.336008 (E_RNA) where: Base-Base interactions energy: -847.983 where: short stacking energy: -353.983 Base-Backbone interact. energy: -1.059 local terms energy: -361.293399 where: bonds (distance) C4'-P energy: -58.378 bonds (distance) P-C4' energy: -58.675 flat angles C4'-P-C4' energy: -77.416 flat angles P-C4'-P energy: -52.043 tors. eta vs tors. theta energy: -114.782 Dist. restrs. and SS energy: -253.800 (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: 402 Temperature: 1.050000 Total energy: -1432.051908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.051908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.851908 (E_RNA) where: Base-Base interactions energy: -815.818 where: short stacking energy: -334.939 Base-Backbone interact. energy: -0.404 local terms energy: -356.630201 where: bonds (distance) C4'-P energy: -68.965 bonds (distance) P-C4' energy: -61.405 flat angles C4'-P-C4' energy: -76.188 flat angles P-C4'-P energy: -46.705 tors. eta vs tors. theta energy: -103.368 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -1387.828339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.828339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.828339 (E_RNA) where: Base-Base interactions energy: -800.359 where: short stacking energy: -322.840 Base-Backbone interact. energy: -0.773 local terms energy: -334.696461 where: bonds (distance) C4'-P energy: -67.717 bonds (distance) P-C4' energy: -57.216 flat angles C4'-P-C4' energy: -71.014 flat angles P-C4'-P energy: -44.784 tors. eta vs tors. theta energy: -93.966 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -1382.391594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.391594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.191594 (E_RNA) where: Base-Base interactions energy: -780.523 where: short stacking energy: -312.782 Base-Backbone interact. energy: -2.387 local terms energy: -340.281566 where: bonds (distance) C4'-P energy: -58.862 bonds (distance) P-C4' energy: -56.156 flat angles C4'-P-C4' energy: -76.496 flat angles P-C4'-P energy: -56.198 tors. eta vs tors. theta energy: -92.570 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -1333.264928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.264928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.064928 (E_RNA) where: Base-Base interactions energy: -770.684 where: short stacking energy: -310.588 Base-Backbone interact. energy: -1.758 local terms energy: -301.622599 where: bonds (distance) C4'-P energy: -53.543 bonds (distance) P-C4' energy: -48.928 flat angles C4'-P-C4' energy: -74.115 flat angles P-C4'-P energy: -33.144 tors. eta vs tors. theta energy: -91.894 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -1272.352137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.352137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.352137 (E_RNA) where: Base-Base interactions energy: -712.159 where: short stacking energy: -282.358 Base-Backbone interact. energy: -1.324 local terms energy: -306.869467 where: bonds (distance) C4'-P energy: -58.372 bonds (distance) P-C4' energy: -61.547 flat angles C4'-P-C4' energy: -67.004 flat angles P-C4'-P energy: -43.900 tors. eta vs tors. theta energy: -76.046 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -1264.794953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.794953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.194953 (E_RNA) where: Base-Base interactions energy: -708.206 where: short stacking energy: -272.186 Base-Backbone interact. energy: -0.829 local terms energy: -300.160405 where: bonds (distance) C4'-P energy: -57.416 bonds (distance) P-C4' energy: -51.403 flat angles C4'-P-C4' energy: -66.263 flat angles P-C4'-P energy: -40.288 tors. eta vs tors. theta energy: -84.790 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -1285.721676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.721676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.321676 (E_RNA) where: Base-Base interactions energy: -737.093 where: short stacking energy: -290.721 Base-Backbone interact. energy: -0.566 local terms energy: -299.662545 where: bonds (distance) C4'-P energy: -58.552 bonds (distance) P-C4' energy: -45.544 flat angles C4'-P-C4' energy: -72.804 flat angles P-C4'-P energy: -40.671 tors. eta vs tors. theta energy: -82.092 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1533.149108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.149108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.949108 (E_RNA) where: Base-Base interactions energy: -879.391 where: short stacking energy: -374.609 Base-Backbone interact. energy: -0.566 local terms energy: -393.992121 where: bonds (distance) C4'-P energy: -73.316 bonds (distance) P-C4' energy: -70.533 flat angles C4'-P-C4' energy: -76.972 flat angles P-C4'-P energy: -56.372 tors. eta vs tors. theta energy: -116.799 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -1484.944873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.944873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.144873 (E_RNA) where: Base-Base interactions energy: -879.981 where: short stacking energy: -363.367 Base-Backbone interact. energy: -0.639 local terms energy: -350.524657 where: bonds (distance) C4'-P energy: -58.244 bonds (distance) P-C4' energy: -55.185 flat angles C4'-P-C4' energy: -75.736 flat angles P-C4'-P energy: -56.176 tors. eta vs tors. theta energy: -105.183 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -1460.661713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.661713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.661713 (E_RNA) where: Base-Base interactions energy: -865.477 where: short stacking energy: -348.883 Base-Backbone interact. energy: -1.662 local terms energy: -350.522580 where: bonds (distance) C4'-P energy: -56.178 bonds (distance) P-C4' energy: -73.384 flat angles C4'-P-C4' energy: -66.701 flat angles P-C4'-P energy: -52.638 tors. eta vs tors. theta energy: -101.621 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -1420.644524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.644524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.444524 (E_RNA) where: Base-Base interactions energy: -815.228 where: short stacking energy: -340.515 Base-Backbone interact. energy: -0.352 local terms energy: -345.864569 where: bonds (distance) C4'-P energy: -62.220 bonds (distance) P-C4' energy: -67.737 flat angles C4'-P-C4' energy: -69.123 flat angles P-C4'-P energy: -44.988 tors. eta vs tors. theta energy: -101.796 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -1396.999492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.999492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.599492 (E_RNA) where: Base-Base interactions energy: -787.774 where: short stacking energy: -333.565 Base-Backbone interact. energy: 0.172 local terms energy: -351.997240 where: bonds (distance) C4'-P energy: -57.787 bonds (distance) P-C4' energy: -64.287 flat angles C4'-P-C4' energy: -71.229 flat angles P-C4'-P energy: -53.990 tors. eta vs tors. theta energy: -104.705 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -1340.012905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.012905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.212905 (E_RNA) where: Base-Base interactions energy: -753.334 where: short stacking energy: -300.431 Base-Backbone interact. energy: -0.995 local terms energy: -331.883504 where: bonds (distance) C4'-P energy: -61.577 bonds (distance) P-C4' energy: -59.715 flat angles C4'-P-C4' energy: -77.019 flat angles P-C4'-P energy: -52.488 tors. eta vs tors. theta energy: -81.085 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -1342.287881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.287881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.687881 (E_RNA) where: Base-Base interactions energy: -777.644 where: short stacking energy: -337.222 Base-Backbone interact. energy: 0.262 local terms energy: -309.305684 where: bonds (distance) C4'-P energy: -56.190 bonds (distance) P-C4' energy: -47.865 flat angles C4'-P-C4' energy: -67.443 flat angles P-C4'-P energy: -44.893 tors. eta vs tors. theta energy: -92.914 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -1330.449527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.449527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.249527 (E_RNA) where: Base-Base interactions energy: -750.066 where: short stacking energy: -309.846 Base-Backbone interact. energy: -0.755 local terms energy: -329.428754 where: bonds (distance) C4'-P energy: -56.486 bonds (distance) P-C4' energy: -58.640 flat angles C4'-P-C4' energy: -79.020 flat angles P-C4'-P energy: -44.677 tors. eta vs tors. theta energy: -90.605 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -1246.318971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.318971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.518971 (E_RNA) where: Base-Base interactions energy: -700.900 where: short stacking energy: -274.878 Base-Backbone interact. energy: -1.381 local terms energy: -299.237493 where: bonds (distance) C4'-P energy: -48.521 bonds (distance) P-C4' energy: -62.112 flat angles C4'-P-C4' energy: -64.122 flat angles P-C4'-P energy: -53.150 tors. eta vs tors. theta energy: -71.333 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -1270.066680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.066680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.266680 (E_RNA) where: Base-Base interactions energy: -719.937 where: short stacking energy: -283.714 Base-Backbone interact. energy: -0.696 local terms energy: -295.633203 where: bonds (distance) C4'-P energy: -65.230 bonds (distance) P-C4' energy: -49.011 flat angles C4'-P-C4' energy: -62.295 flat angles P-C4'-P energy: -42.552 tors. eta vs tors. theta energy: -76.545 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1519.296143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.296143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.896143 (E_RNA) where: Base-Base interactions energy: -877.860 where: short stacking energy: -372.116 Base-Backbone interact. energy: -1.553 local terms energy: -382.483195 where: bonds (distance) C4'-P energy: -67.906 bonds (distance) P-C4' energy: -64.278 flat angles C4'-P-C4' energy: -78.733 flat angles P-C4'-P energy: -55.953 tors. eta vs tors. theta energy: -115.613 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1501.370583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.370583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.570583 (E_RNA) where: Base-Base interactions energy: -877.674 where: short stacking energy: -352.664 Base-Backbone interact. energy: 0.236 local terms energy: -370.132453 where: bonds (distance) C4'-P energy: -71.513 bonds (distance) P-C4' energy: -67.437 flat angles C4'-P-C4' energy: -76.691 flat angles P-C4'-P energy: -42.390 tors. eta vs tors. theta energy: -112.102 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -1458.834290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.834290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.634290 (E_RNA) where: Base-Base interactions energy: -844.586 where: short stacking energy: -358.791 Base-Backbone interact. energy: -2.218 local terms energy: -352.830381 where: bonds (distance) C4'-P energy: -66.855 bonds (distance) P-C4' energy: -65.222 flat angles C4'-P-C4' energy: -68.933 flat angles P-C4'-P energy: -47.186 tors. eta vs tors. theta energy: -104.634 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -1432.358637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.358637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.758637 (E_RNA) where: Base-Base interactions energy: -812.313 where: short stacking energy: -355.261 Base-Backbone interact. energy: -1.016 local terms energy: -363.429628 where: bonds (distance) C4'-P energy: -58.994 bonds (distance) P-C4' energy: -64.675 flat angles C4'-P-C4' energy: -81.398 flat angles P-C4'-P energy: -49.848 tors. eta vs tors. theta energy: -108.515 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -1389.306052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.306052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.906052 (E_RNA) where: Base-Base interactions energy: -797.963 where: short stacking energy: -331.010 Base-Backbone interact. energy: -1.607 local terms energy: -332.335990 where: bonds (distance) C4'-P energy: -65.124 bonds (distance) P-C4' energy: -67.130 flat angles C4'-P-C4' energy: -65.048 flat angles P-C4'-P energy: -40.345 tors. eta vs tors. theta energy: -94.690 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -1366.075696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.075696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.475696 (E_RNA) where: Base-Base interactions energy: -794.346 where: short stacking energy: -329.277 Base-Backbone interact. energy: 3.508 local terms energy: -319.637883 where: bonds (distance) C4'-P energy: -59.150 bonds (distance) P-C4' energy: -49.038 flat angles C4'-P-C4' energy: -62.245 flat angles P-C4'-P energy: -52.786 tors. eta vs tors. theta energy: -96.419 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -1303.594944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.594944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.194944 (E_RNA) where: Base-Base interactions energy: -740.760 where: short stacking energy: -313.590 Base-Backbone interact. energy: -0.446 local terms energy: -304.988580 where: bonds (distance) C4'-P energy: -54.044 bonds (distance) P-C4' energy: -52.485 flat angles C4'-P-C4' energy: -68.677 flat angles P-C4'-P energy: -50.477 tors. eta vs tors. theta energy: -79.306 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -1327.582461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.582461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.382461 (E_RNA) where: Base-Base interactions energy: -754.471 where: short stacking energy: -311.677 Base-Backbone interact. energy: 0.236 local terms energy: -323.147844 where: bonds (distance) C4'-P energy: -61.960 bonds (distance) P-C4' energy: -65.494 flat angles C4'-P-C4' energy: -70.108 flat angles P-C4'-P energy: -38.761 tors. eta vs tors. theta energy: -86.823 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -1281.193838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.193838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.193838 (E_RNA) where: Base-Base interactions energy: -737.868 where: short stacking energy: -300.134 Base-Backbone interact. energy: 1.111 local terms energy: -292.437103 where: bonds (distance) C4'-P energy: -55.249 bonds (distance) P-C4' energy: -46.173 flat angles C4'-P-C4' energy: -54.803 flat angles P-C4'-P energy: -39.177 tors. eta vs tors. theta energy: -97.036 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -1223.352132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.352132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.952132 (E_RNA) where: Base-Base interactions energy: -692.178 where: short stacking energy: -275.221 Base-Backbone interact. energy: -1.852 local terms energy: -271.922900 where: bonds (distance) C4'-P energy: -45.592 bonds (distance) P-C4' energy: -48.545 flat angles C4'-P-C4' energy: -61.912 flat angles P-C4'-P energy: -40.668 tors. eta vs tors. theta energy: -75.206 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1523.645512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.645512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.245512 (E_RNA) where: Base-Base interactions energy: -904.329 where: short stacking energy: -385.482 Base-Backbone interact. energy: 1.212 local terms energy: -363.128492 where: bonds (distance) C4'-P energy: -62.968 bonds (distance) P-C4' energy: -67.305 flat angles C4'-P-C4' energy: -72.403 flat angles P-C4'-P energy: -45.544 tors. eta vs tors. theta energy: -114.909 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -1493.452154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.452154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.252154 (E_RNA) where: Base-Base interactions energy: -873.428 where: short stacking energy: -357.362 Base-Backbone interact. energy: 1.394 local terms energy: -362.218025 where: bonds (distance) C4'-P energy: -66.933 bonds (distance) P-C4' energy: -61.672 flat angles C4'-P-C4' energy: -77.384 flat angles P-C4'-P energy: -44.208 tors. eta vs tors. theta energy: -112.021 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -1499.096407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.096407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.296407 (E_RNA) where: Base-Base interactions energy: -873.457 where: short stacking energy: -364.463 Base-Backbone interact. energy: -1.221 local terms energy: -370.619022 where: bonds (distance) C4'-P energy: -69.764 bonds (distance) P-C4' energy: -63.231 flat angles C4'-P-C4' energy: -70.155 flat angles P-C4'-P energy: -55.621 tors. eta vs tors. theta energy: -111.848 Dist. restrs. and SS energy: -253.800 (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: 405 Temperature: 1.050000 Total energy: -1423.098282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.098282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.498282 (E_RNA) where: Base-Base interactions energy: -805.089 where: short stacking energy: -337.756 Base-Backbone interact. energy: 0.739 local terms energy: -363.148323 where: bonds (distance) C4'-P energy: -68.658 bonds (distance) P-C4' energy: -60.596 flat angles C4'-P-C4' energy: -78.490 flat angles P-C4'-P energy: -49.508 tors. eta vs tors. theta energy: -105.896 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -1416.966252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.966252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.166252 (E_RNA) where: Base-Base interactions energy: -820.032 where: short stacking energy: -342.051 Base-Backbone interact. energy: -0.296 local terms energy: -342.838163 where: bonds (distance) C4'-P energy: -53.222 bonds (distance) P-C4' energy: -50.643 flat angles C4'-P-C4' energy: -77.856 flat angles P-C4'-P energy: -52.422 tors. eta vs tors. theta energy: -108.696 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -1344.811832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.811832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.211832 (E_RNA) where: Base-Base interactions energy: -786.892 where: short stacking energy: -320.140 Base-Backbone interact. energy: 1.050 local terms energy: -312.369294 where: bonds (distance) C4'-P energy: -58.199 bonds (distance) P-C4' energy: -60.998 flat angles C4'-P-C4' energy: -67.717 flat angles P-C4'-P energy: -40.731 tors. eta vs tors. theta energy: -84.724 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -1300.460110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.460110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.060110 (E_RNA) where: Base-Base interactions energy: -747.864 where: short stacking energy: -305.308 Base-Backbone interact. energy: -0.417 local terms energy: -303.779069 where: bonds (distance) C4'-P energy: -62.285 bonds (distance) P-C4' energy: -54.121 flat angles C4'-P-C4' energy: -59.161 flat angles P-C4'-P energy: -46.542 tors. eta vs tors. theta energy: -81.670 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -1334.573640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.573640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.973640 (E_RNA) where: Base-Base interactions energy: -767.357 where: short stacking energy: -316.128 Base-Backbone interact. energy: -1.754 local terms energy: -309.862702 where: bonds (distance) C4'-P energy: -48.304 bonds (distance) P-C4' energy: -63.641 flat angles C4'-P-C4' energy: -63.561 flat angles P-C4'-P energy: -40.654 tors. eta vs tors. theta energy: -93.703 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -1250.012821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.012821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.812821 (E_RNA) where: Base-Base interactions energy: -694.210 where: short stacking energy: -280.902 Base-Backbone interact. energy: 0.616 local terms energy: -306.219319 where: bonds (distance) C4'-P energy: -51.870 bonds (distance) P-C4' energy: -67.092 flat angles C4'-P-C4' energy: -71.489 flat angles P-C4'-P energy: -43.371 tors. eta vs tors. theta energy: -72.398 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -1248.447481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.447481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.447481 (E_RNA) where: Base-Base interactions energy: -715.153 where: short stacking energy: -290.018 Base-Backbone interact. energy: -1.012 local terms energy: -280.281908 where: bonds (distance) C4'-P energy: -45.550 bonds (distance) P-C4' energy: -49.361 flat angles C4'-P-C4' energy: -56.908 flat angles P-C4'-P energy: -37.026 tors. eta vs tors. theta energy: -91.437 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1516.798941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.798941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.398941 (E_RNA) where: Base-Base interactions energy: -883.735 where: short stacking energy: -376.296 Base-Backbone interact. energy: -0.007 local terms energy: -375.656771 where: bonds (distance) C4'-P energy: -68.287 bonds (distance) P-C4' energy: -68.275 flat angles C4'-P-C4' energy: -79.829 flat angles P-C4'-P energy: -44.137 tors. eta vs tors. theta energy: -115.129 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -1480.433484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.433484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.833484 (E_RNA) where: Base-Base interactions energy: -875.839 where: short stacking energy: -362.877 Base-Backbone interact. energy: -1.721 local terms energy: -347.273499 where: bonds (distance) C4'-P energy: -65.900 bonds (distance) P-C4' energy: -63.094 flat angles C4'-P-C4' energy: -71.864 flat angles P-C4'-P energy: -39.830 tors. eta vs tors. theta energy: -106.585 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -1459.327222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.327222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.127222 (E_RNA) where: Base-Base interactions energy: -854.144 where: short stacking energy: -358.285 Base-Backbone interact. energy: -1.255 local terms energy: -344.728855 where: bonds (distance) C4'-P energy: -65.268 bonds (distance) P-C4' energy: -59.637 flat angles C4'-P-C4' energy: -69.850 flat angles P-C4'-P energy: -43.454 tors. eta vs tors. theta energy: -106.520 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -1431.525389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.525389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.525389 (E_RNA) where: Base-Base interactions energy: -825.760 where: short stacking energy: -352.629 Base-Backbone interact. energy: 0.285 local terms energy: -354.050715 where: bonds (distance) C4'-P energy: -59.255 bonds (distance) P-C4' energy: -63.603 flat angles C4'-P-C4' energy: -77.663 flat angles P-C4'-P energy: -49.304 tors. eta vs tors. theta energy: -104.226 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -1419.880092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.880092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.680092 (E_RNA) where: Base-Base interactions energy: -815.419 where: short stacking energy: -330.699 Base-Backbone interact. energy: -0.684 local terms energy: -344.577225 where: bonds (distance) C4'-P energy: -64.100 bonds (distance) P-C4' energy: -54.610 flat angles C4'-P-C4' energy: -69.055 flat angles P-C4'-P energy: -57.501 tors. eta vs tors. theta energy: -99.311 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -1355.160949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.160949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.760949 (E_RNA) where: Base-Base interactions energy: -790.046 where: short stacking energy: -315.827 Base-Backbone interact. energy: -0.537 local terms energy: -307.178105 where: bonds (distance) C4'-P energy: -53.618 bonds (distance) P-C4' energy: -44.200 flat angles C4'-P-C4' energy: -72.600 flat angles P-C4'-P energy: -43.699 tors. eta vs tors. theta energy: -93.061 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -1352.352569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.352569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.352569 (E_RNA) where: Base-Base interactions energy: -773.584 where: short stacking energy: -318.845 Base-Backbone interact. energy: -1.123 local terms energy: -325.645831 where: bonds (distance) C4'-P energy: -54.145 bonds (distance) P-C4' energy: -61.964 flat angles C4'-P-C4' energy: -70.667 flat angles P-C4'-P energy: -40.927 tors. eta vs tors. theta energy: -97.943 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -1257.190427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.190427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.990427 (E_RNA) where: Base-Base interactions energy: -700.000 where: short stacking energy: -276.650 Base-Backbone interact. energy: -1.752 local terms energy: -305.238502 where: bonds (distance) C4'-P energy: -51.756 bonds (distance) P-C4' energy: -61.243 flat angles C4'-P-C4' energy: -70.845 flat angles P-C4'-P energy: -36.089 tors. eta vs tors. theta energy: -85.306 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -1264.372594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.372594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.972594 (E_RNA) where: Base-Base interactions energy: -703.794 where: short stacking energy: -280.268 Base-Backbone interact. energy: 1.200 local terms energy: -304.378549 where: bonds (distance) C4'-P energy: -68.599 bonds (distance) P-C4' energy: -60.913 flat angles C4'-P-C4' energy: -58.292 flat angles P-C4'-P energy: -31.007 tors. eta vs tors. theta energy: -85.568 Dist. restrs. and SS energy: -257.400 (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: 406 Temperature: 1.350000 Total energy: -1264.463969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.463969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.863969 (E_RNA) where: Base-Base interactions energy: -731.262 where: short stacking energy: -294.543 Base-Backbone interact. energy: -0.708 local terms energy: -276.894287 where: bonds (distance) C4'-P energy: -36.055 bonds (distance) P-C4' energy: -49.283 flat angles C4'-P-C4' energy: -72.792 flat angles P-C4'-P energy: -41.019 tors. eta vs tors. theta energy: -77.745 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1513.877031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.877031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.277031 (E_RNA) where: Base-Base interactions energy: -879.003 where: short stacking energy: -366.879 Base-Backbone interact. energy: -0.857 local terms energy: -378.417121 where: bonds (distance) C4'-P energy: -72.721 bonds (distance) P-C4' energy: -69.234 flat angles C4'-P-C4' energy: -70.518 flat angles P-C4'-P energy: -56.480 tors. eta vs tors. theta energy: -109.465 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -1489.310480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.310480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.110480 (E_RNA) where: Base-Base interactions energy: -855.508 where: short stacking energy: -352.629 Base-Backbone interact. energy: -0.097 local terms energy: -374.506194 where: bonds (distance) C4'-P energy: -70.713 bonds (distance) P-C4' energy: -71.414 flat angles C4'-P-C4' energy: -79.902 flat angles P-C4'-P energy: -51.269 tors. eta vs tors. theta energy: -101.208 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -1458.698037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.698037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.098037 (E_RNA) where: Base-Base interactions energy: -837.719 where: short stacking energy: -335.930 Base-Backbone interact. energy: -0.216 local terms energy: -365.163687 where: bonds (distance) C4'-P energy: -62.918 bonds (distance) P-C4' energy: -68.685 flat angles C4'-P-C4' energy: -78.909 flat angles P-C4'-P energy: -47.623 tors. eta vs tors. theta energy: -107.029 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -1441.844626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.844626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.244626 (E_RNA) where: Base-Base interactions energy: -835.792 where: short stacking energy: -347.157 Base-Backbone interact. energy: -0.456 local terms energy: -349.996984 where: bonds (distance) C4'-P energy: -56.277 bonds (distance) P-C4' energy: -61.137 flat angles C4'-P-C4' energy: -71.470 flat angles P-C4'-P energy: -51.676 tors. eta vs tors. theta energy: -109.437 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -1398.676818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.676818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.676818 (E_RNA) where: Base-Base interactions energy: -803.738 where: short stacking energy: -341.430 Base-Backbone interact. energy: -1.328 local terms energy: -341.611079 where: bonds (distance) C4'-P energy: -57.800 bonds (distance) P-C4' energy: -60.893 flat angles C4'-P-C4' energy: -74.499 flat angles P-C4'-P energy: -48.128 tors. eta vs tors. theta energy: -100.292 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -1364.983469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.983469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.583469 (E_RNA) where: Base-Base interactions energy: -798.047 where: short stacking energy: -315.579 Base-Backbone interact. energy: -1.281 local terms energy: -317.255822 where: bonds (distance) C4'-P energy: -52.923 bonds (distance) P-C4' energy: -61.300 flat angles C4'-P-C4' energy: -69.100 flat angles P-C4'-P energy: -43.210 tors. eta vs tors. theta energy: -90.723 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -1346.414842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.414842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.614842 (E_RNA) where: Base-Base interactions energy: -763.788 where: short stacking energy: -312.727 Base-Backbone interact. energy: -2.841 local terms energy: -325.986477 where: bonds (distance) C4'-P energy: -50.333 bonds (distance) P-C4' energy: -60.546 flat angles C4'-P-C4' energy: -70.190 flat angles P-C4'-P energy: -48.734 tors. eta vs tors. theta energy: -96.184 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -1266.023624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.023624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.223624 (E_RNA) where: Base-Base interactions energy: -716.353 where: short stacking energy: -289.776 Base-Backbone interact. energy: -1.854 local terms energy: -294.016997 where: bonds (distance) C4'-P energy: -47.238 bonds (distance) P-C4' energy: -69.258 flat angles C4'-P-C4' energy: -63.716 flat angles P-C4'-P energy: -37.880 tors. eta vs tors. theta energy: -75.925 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -1250.453884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.453884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.853884 (E_RNA) where: Base-Base interactions energy: -716.736 where: short stacking energy: -277.732 Base-Backbone interact. energy: -0.891 local terms energy: -277.226337 where: bonds (distance) C4'-P energy: -57.946 bonds (distance) P-C4' energy: -43.893 flat angles C4'-P-C4' energy: -55.111 flat angles P-C4'-P energy: -36.254 tors. eta vs tors. theta energy: -84.022 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -1234.907788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.907788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.507788 (E_RNA) where: Base-Base interactions energy: -693.007 where: short stacking energy: -252.583 Base-Backbone interact. energy: -1.789 local terms energy: -291.712169 where: bonds (distance) C4'-P energy: -50.693 bonds (distance) P-C4' energy: -54.804 flat angles C4'-P-C4' energy: -63.136 flat angles P-C4'-P energy: -41.958 tors. eta vs tors. theta energy: -81.121 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1516.407514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.407514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.607514 (E_RNA) where: Base-Base interactions energy: -882.654 where: short stacking energy: -388.631 Base-Backbone interact. energy: -1.212 local terms energy: -387.741920 where: bonds (distance) C4'-P energy: -65.156 bonds (distance) P-C4' energy: -67.219 flat angles C4'-P-C4' energy: -83.111 flat angles P-C4'-P energy: -55.518 tors. eta vs tors. theta energy: -116.738 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1491.593454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.593454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.393454 (E_RNA) where: Base-Base interactions energy: -853.197 where: short stacking energy: -351.011 Base-Backbone interact. energy: -0.798 local terms energy: -378.398832 where: bonds (distance) C4'-P energy: -64.749 bonds (distance) P-C4' energy: -74.486 flat angles C4'-P-C4' energy: -72.726 flat angles P-C4'-P energy: -53.764 tors. eta vs tors. theta energy: -112.673 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -1449.878727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.878727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.678727 (E_RNA) where: Base-Base interactions energy: -844.345 where: short stacking energy: -347.719 Base-Backbone interact. energy: -0.299 local terms energy: -346.035041 where: bonds (distance) C4'-P energy: -57.786 bonds (distance) P-C4' energy: -66.681 flat angles C4'-P-C4' energy: -74.939 flat angles P-C4'-P energy: -43.188 tors. eta vs tors. theta energy: -103.441 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -1435.877323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.877323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.477323 (E_RNA) where: Base-Base interactions energy: -836.670 where: short stacking energy: -339.079 Base-Backbone interact. energy: -0.594 local terms energy: -341.212789 where: bonds (distance) C4'-P energy: -64.331 bonds (distance) P-C4' energy: -58.949 flat angles C4'-P-C4' energy: -69.138 flat angles P-C4'-P energy: -43.403 tors. eta vs tors. theta energy: -105.393 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -1367.756142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.756142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.156142 (E_RNA) where: Base-Base interactions energy: -795.155 where: short stacking energy: -324.329 Base-Backbone interact. energy: -0.947 local terms energy: -316.054186 where: bonds (distance) C4'-P energy: -43.656 bonds (distance) P-C4' energy: -60.768 flat angles C4'-P-C4' energy: -72.394 flat angles P-C4'-P energy: -45.124 tors. eta vs tors. theta energy: -94.112 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -1360.206488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.206488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.006488 (E_RNA) where: Base-Base interactions energy: -777.543 where: short stacking energy: -311.091 Base-Backbone interact. energy: -1.119 local terms energy: -331.343642 where: bonds (distance) C4'-P energy: -50.309 bonds (distance) P-C4' energy: -64.394 flat angles C4'-P-C4' energy: -70.133 flat angles P-C4'-P energy: -52.607 tors. eta vs tors. theta energy: -93.900 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -1361.873242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.873242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.073242 (E_RNA) where: Base-Base interactions energy: -783.962 where: short stacking energy: -331.067 Base-Backbone interact. energy: 0.680 local terms energy: -324.790566 where: bonds (distance) C4'-P energy: -58.727 bonds (distance) P-C4' energy: -53.733 flat angles C4'-P-C4' energy: -69.538 flat angles P-C4'-P energy: -43.733 tors. eta vs tors. theta energy: -99.059 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -1263.424676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.424676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.224676 (E_RNA) where: Base-Base interactions energy: -695.053 where: short stacking energy: -279.137 Base-Backbone interact. energy: -1.216 local terms energy: -316.955375 where: bonds (distance) C4'-P energy: -58.002 bonds (distance) P-C4' energy: -63.564 flat angles C4'-P-C4' energy: -65.112 flat angles P-C4'-P energy: -48.598 tors. eta vs tors. theta energy: -81.680 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -1215.569937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.569937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.969937 (E_RNA) where: Base-Base interactions energy: -688.931 where: short stacking energy: -276.030 Base-Backbone interact. energy: -0.302 local terms energy: -279.736558 where: bonds (distance) C4'-P energy: -58.188 bonds (distance) P-C4' energy: -63.516 flat angles C4'-P-C4' energy: -56.330 flat angles P-C4'-P energy: -33.170 tors. eta vs tors. theta energy: -68.532 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -1230.052482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.052482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.052482 (E_RNA) where: Base-Base interactions energy: -688.813 where: short stacking energy: -257.856 Base-Backbone interact. energy: -0.736 local terms energy: -288.504121 where: bonds (distance) C4'-P energy: -57.554 bonds (distance) P-C4' energy: -52.843 flat angles C4'-P-C4' energy: -69.751 flat angles P-C4'-P energy: -33.322 tors. eta vs tors. theta energy: -75.036 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1497.600280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.600280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.200280 (E_RNA) where: Base-Base interactions energy: -855.627 where: short stacking energy: -356.052 Base-Backbone interact. energy: -0.302 local terms energy: -384.271179 where: bonds (distance) C4'-P energy: -76.450 bonds (distance) P-C4' energy: -63.060 flat angles C4'-P-C4' energy: -74.737 flat angles P-C4'-P energy: -60.789 tors. eta vs tors. theta energy: -109.235 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -1493.940538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.940538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.740538 (E_RNA) where: Base-Base interactions energy: -869.120 where: short stacking energy: -357.360 Base-Backbone interact. energy: -1.120 local terms energy: -364.500228 where: bonds (distance) C4'-P energy: -58.409 bonds (distance) P-C4' energy: -68.678 flat angles C4'-P-C4' energy: -72.726 flat angles P-C4'-P energy: -54.538 tors. eta vs tors. theta energy: -110.148 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -1446.026648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.026648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.226648 (E_RNA) where: Base-Base interactions energy: -837.607 where: short stacking energy: -347.615 Base-Backbone interact. energy: 1.178 local terms energy: -355.798122 where: bonds (distance) C4'-P energy: -59.185 bonds (distance) P-C4' energy: -69.256 flat angles C4'-P-C4' energy: -75.525 flat angles P-C4'-P energy: -48.983 tors. eta vs tors. theta energy: -102.849 Dist. restrs. and SS energy: -253.800 (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: 409 Temperature: 1.050000 Total energy: -1412.283661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.283661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.883661 (E_RNA) where: Base-Base interactions energy: -824.863 where: short stacking energy: -338.569 Base-Backbone interact. energy: -0.284 local terms energy: -329.736325 where: bonds (distance) C4'-P energy: -63.424 bonds (distance) P-C4' energy: -47.204 flat angles C4'-P-C4' energy: -64.312 flat angles P-C4'-P energy: -46.086 tors. eta vs tors. theta energy: -108.711 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -1416.962425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.962425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.762425 (E_RNA) where: Base-Base interactions energy: -793.211 where: short stacking energy: -318.231 Base-Backbone interact. energy: -0.642 local terms energy: -363.908763 where: bonds (distance) C4'-P energy: -64.880 bonds (distance) P-C4' energy: -66.821 flat angles C4'-P-C4' energy: -75.482 flat angles P-C4'-P energy: -53.898 tors. eta vs tors. theta energy: -102.827 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -1347.231763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.231763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.831763 (E_RNA) where: Base-Base interactions energy: -757.013 where: short stacking energy: -311.761 Base-Backbone interact. energy: -2.385 local terms energy: -330.433771 where: bonds (distance) C4'-P energy: -50.360 bonds (distance) P-C4' energy: -62.225 flat angles C4'-P-C4' energy: -75.558 flat angles P-C4'-P energy: -47.651 tors. eta vs tors. theta energy: -94.640 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -1362.292021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.292021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.292021 (E_RNA) where: Base-Base interactions energy: -773.014 where: short stacking energy: -310.981 Base-Backbone interact. energy: -1.195 local terms energy: -336.082694 where: bonds (distance) C4'-P energy: -64.246 bonds (distance) P-C4' energy: -56.940 flat angles C4'-P-C4' energy: -71.158 flat angles P-C4'-P energy: -52.525 tors. eta vs tors. theta energy: -91.214 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -1264.781882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.781882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.381882 (E_RNA) where: Base-Base interactions energy: -730.901 where: short stacking energy: -299.852 Base-Backbone interact. energy: 2.506 local terms energy: -287.986531 where: bonds (distance) C4'-P energy: -34.234 bonds (distance) P-C4' energy: -57.558 flat angles C4'-P-C4' energy: -72.102 flat angles P-C4'-P energy: -41.960 tors. eta vs tors. theta energy: -82.132 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -1238.656704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.656704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.056704 (E_RNA) where: Base-Base interactions energy: -717.756 where: short stacking energy: -280.701 Base-Backbone interact. energy: -0.037 local terms energy: -274.264503 where: bonds (distance) C4'-P energy: -51.987 bonds (distance) P-C4' energy: -48.100 flat angles C4'-P-C4' energy: -68.468 flat angles P-C4'-P energy: -39.462 tors. eta vs tors. theta energy: -66.247 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -1216.018818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.018818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.218818 (E_RNA) where: Base-Base interactions energy: -683.398 where: short stacking energy: -255.730 Base-Backbone interact. energy: -1.161 local terms energy: -277.659036 where: bonds (distance) C4'-P energy: -49.814 bonds (distance) P-C4' energy: -50.115 flat angles C4'-P-C4' energy: -61.112 flat angles P-C4'-P energy: -46.767 tors. eta vs tors. theta energy: -69.851 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1498.482127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.482127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.082127 (E_RNA) where: Base-Base interactions energy: -850.624 where: short stacking energy: -351.565 Base-Backbone interact. energy: -0.880 local terms energy: -389.577285 where: bonds (distance) C4'-P energy: -73.132 bonds (distance) P-C4' energy: -72.520 flat angles C4'-P-C4' energy: -77.784 flat angles P-C4'-P energy: -50.722 tors. eta vs tors. theta energy: -115.419 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -1505.003114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.003114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.603114 (E_RNA) where: Base-Base interactions energy: -883.084 where: short stacking energy: -379.284 Base-Backbone interact. energy: -1.031 local terms energy: -363.487972 where: bonds (distance) C4'-P energy: -61.388 bonds (distance) P-C4' energy: -70.904 flat angles C4'-P-C4' energy: -77.113 flat angles P-C4'-P energy: -44.122 tors. eta vs tors. theta energy: -109.962 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -1450.030450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.030450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.830450 (E_RNA) where: Base-Base interactions energy: -852.664 where: short stacking energy: -353.838 Base-Backbone interact. energy: -1.927 local terms energy: -336.239307 where: bonds (distance) C4'-P energy: -61.634 bonds (distance) P-C4' energy: -58.577 flat angles C4'-P-C4' energy: -67.841 flat angles P-C4'-P energy: -44.669 tors. eta vs tors. theta energy: -103.518 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -1429.665092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.665092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.465092 (E_RNA) where: Base-Base interactions energy: -821.861 where: short stacking energy: -356.903 Base-Backbone interact. energy: -1.578 local terms energy: -356.026324 where: bonds (distance) C4'-P energy: -63.244 bonds (distance) P-C4' energy: -66.377 flat angles C4'-P-C4' energy: -73.011 flat angles P-C4'-P energy: -44.343 tors. eta vs tors. theta energy: -109.051 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -1421.785447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.785447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.385447 (E_RNA) where: Base-Base interactions energy: -813.154 where: short stacking energy: -328.857 Base-Backbone interact. energy: -0.179 local terms energy: -351.052619 where: bonds (distance) C4'-P energy: -58.118 bonds (distance) P-C4' energy: -56.835 flat angles C4'-P-C4' energy: -80.474 flat angles P-C4'-P energy: -53.656 tors. eta vs tors. theta energy: -101.970 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -1353.497817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.497817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.697817 (E_RNA) where: Base-Base interactions energy: -782.027 where: short stacking energy: -311.053 Base-Backbone interact. energy: 0.764 local terms energy: -327.435613 where: bonds (distance) C4'-P energy: -63.077 bonds (distance) P-C4' energy: -54.462 flat angles C4'-P-C4' energy: -66.865 flat angles P-C4'-P energy: -52.817 tors. eta vs tors. theta energy: -90.214 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -1339.882064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.882064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.082064 (E_RNA) where: Base-Base interactions energy: -748.669 where: short stacking energy: -305.533 Base-Backbone interact. energy: -1.445 local terms energy: -335.968460 where: bonds (distance) C4'-P energy: -57.617 bonds (distance) P-C4' energy: -63.120 flat angles C4'-P-C4' energy: -72.872 flat angles P-C4'-P energy: -49.732 tors. eta vs tors. theta energy: -92.627 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -1272.952270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.952270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.352270 (E_RNA) where: Base-Base interactions energy: -716.962 where: short stacking energy: -279.222 Base-Backbone interact. energy: 0.714 local terms energy: -301.104373 where: bonds (distance) C4'-P energy: -60.363 bonds (distance) P-C4' energy: -46.341 flat angles C4'-P-C4' energy: -73.198 flat angles P-C4'-P energy: -40.369 tors. eta vs tors. theta energy: -80.834 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -1241.710169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.710169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.110169 (E_RNA) where: Base-Base interactions energy: -710.177 where: short stacking energy: -269.658 Base-Backbone interact. energy: -1.270 local terms energy: -274.663681 where: bonds (distance) C4'-P energy: -51.800 bonds (distance) P-C4' energy: -54.564 flat angles C4'-P-C4' energy: -66.474 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -73.888 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -1264.524575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.524575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.924575 (E_RNA) where: Base-Base interactions energy: -725.292 where: short stacking energy: -298.026 Base-Backbone interact. energy: -0.255 local terms energy: -292.377765 where: bonds (distance) C4'-P energy: -55.665 bonds (distance) P-C4' energy: -56.932 flat angles C4'-P-C4' energy: -68.370 flat angles P-C4'-P energy: -33.899 tors. eta vs tors. theta energy: -77.512 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1485.543291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.543291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.143291 (E_RNA) where: Base-Base interactions energy: -850.566 where: short stacking energy: -358.463 Base-Backbone interact. energy: 2.532 local terms energy: -380.109818 where: bonds (distance) C4'-P energy: -70.776 bonds (distance) P-C4' energy: -67.356 flat angles C4'-P-C4' energy: -73.603 flat angles P-C4'-P energy: -57.467 tors. eta vs tors. theta energy: -110.908 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -1486.276095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.276095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.676095 (E_RNA) where: Base-Base interactions energy: -860.629 where: short stacking energy: -356.041 Base-Backbone interact. energy: -0.935 local terms energy: -369.112044 where: bonds (distance) C4'-P energy: -63.689 bonds (distance) P-C4' energy: -68.214 flat angles C4'-P-C4' energy: -75.523 flat angles P-C4'-P energy: -53.557 tors. eta vs tors. theta energy: -108.129 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -1450.765360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.765360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.765360 (E_RNA) where: Base-Base interactions energy: -841.342 where: short stacking energy: -341.368 Base-Backbone interact. energy: -0.857 local terms energy: -356.566728 where: bonds (distance) C4'-P energy: -67.159 bonds (distance) P-C4' energy: -72.455 flat angles C4'-P-C4' energy: -80.002 flat angles P-C4'-P energy: -44.041 tors. eta vs tors. theta energy: -92.910 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -1433.682645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.682645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.482645 (E_RNA) where: Base-Base interactions energy: -845.714 where: short stacking energy: -338.843 Base-Backbone interact. energy: 2.366 local terms energy: -340.134948 where: bonds (distance) C4'-P energy: -67.009 bonds (distance) P-C4' energy: -60.755 flat angles C4'-P-C4' energy: -73.775 flat angles P-C4'-P energy: -40.105 tors. eta vs tors. theta energy: -98.491 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -1401.881990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.881990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.481990 (E_RNA) where: Base-Base interactions energy: -810.832 where: short stacking energy: -348.740 Base-Backbone interact. energy: -1.021 local terms energy: -341.628765 where: bonds (distance) C4'-P energy: -53.147 bonds (distance) P-C4' energy: -66.004 flat angles C4'-P-C4' energy: -69.250 flat angles P-C4'-P energy: -54.477 tors. eta vs tors. theta energy: -98.751 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -1378.579745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.579745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.179745 (E_RNA) where: Base-Base interactions energy: -799.231 where: short stacking energy: -319.469 Base-Backbone interact. energy: -1.482 local terms energy: -320.467057 where: bonds (distance) C4'-P energy: -55.318 bonds (distance) P-C4' energy: -58.134 flat angles C4'-P-C4' energy: -79.936 flat angles P-C4'-P energy: -34.130 tors. eta vs tors. theta energy: -92.949 Dist. restrs. and SS energy: -257.400 (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: 411 Temperature: 1.200000 Total energy: -1334.405747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.405747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.805747 (E_RNA) where: Base-Base interactions energy: -760.935 where: short stacking energy: -298.147 Base-Backbone interact. energy: -1.631 local terms energy: -316.239472 where: bonds (distance) C4'-P energy: -62.058 bonds (distance) P-C4' energy: -60.231 flat angles C4'-P-C4' energy: -62.977 flat angles P-C4'-P energy: -33.490 tors. eta vs tors. theta energy: -97.483 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -1296.177950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.177950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.577950 (E_RNA) where: Base-Base interactions energy: -728.042 where: short stacking energy: -298.123 Base-Backbone interact. energy: -0.499 local terms energy: -312.037023 where: bonds (distance) C4'-P energy: -65.065 bonds (distance) P-C4' energy: -57.453 flat angles C4'-P-C4' energy: -76.353 flat angles P-C4'-P energy: -35.167 tors. eta vs tors. theta energy: -77.999 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -1243.386121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.386121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.186121 (E_RNA) where: Base-Base interactions energy: -699.692 where: short stacking energy: -269.668 Base-Backbone interact. energy: -0.355 local terms energy: -293.138811 where: bonds (distance) C4'-P energy: -48.925 bonds (distance) P-C4' energy: -57.881 flat angles C4'-P-C4' energy: -68.742 flat angles P-C4'-P energy: -42.952 tors. eta vs tors. theta energy: -74.640 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -1275.753260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.753260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.753260 (E_RNA) where: Base-Base interactions energy: -717.767 where: short stacking energy: -289.530 Base-Backbone interact. energy: -1.065 local terms energy: -304.921774 where: bonds (distance) C4'-P energy: -39.121 bonds (distance) P-C4' energy: -63.248 flat angles C4'-P-C4' energy: -68.562 flat angles P-C4'-P energy: -42.919 tors. eta vs tors. theta energy: -91.072 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1504.390961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.390961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.590961 (E_RNA) where: Base-Base interactions energy: -857.933 where: short stacking energy: -362.653 Base-Backbone interact. energy: -2.537 local terms energy: -390.121720 where: bonds (distance) C4'-P energy: -69.129 bonds (distance) P-C4' energy: -74.541 flat angles C4'-P-C4' energy: -80.503 flat angles P-C4'-P energy: -51.395 tors. eta vs tors. theta energy: -114.553 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1489.690071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.690071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.290071 (E_RNA) where: Base-Base interactions energy: -868.619 where: short stacking energy: -375.819 Base-Backbone interact. energy: -0.493 local terms energy: -363.178472 where: bonds (distance) C4'-P energy: -65.339 bonds (distance) P-C4' energy: -74.808 flat angles C4'-P-C4' energy: -68.360 flat angles P-C4'-P energy: -50.809 tors. eta vs tors. theta energy: -103.862 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -1459.947914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.947914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.947914 (E_RNA) where: Base-Base interactions energy: -857.662 where: short stacking energy: -353.705 Base-Backbone interact. energy: -0.408 local terms energy: -349.877415 where: bonds (distance) C4'-P energy: -61.525 bonds (distance) P-C4' energy: -60.685 flat angles C4'-P-C4' energy: -78.206 flat angles P-C4'-P energy: -44.971 tors. eta vs tors. theta energy: -104.490 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -1438.158733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.158733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.958733 (E_RNA) where: Base-Base interactions energy: -848.667 where: short stacking energy: -346.271 Base-Backbone interact. energy: 0.139 local terms energy: -330.431509 where: bonds (distance) C4'-P energy: -51.547 bonds (distance) P-C4' energy: -57.069 flat angles C4'-P-C4' energy: -73.747 flat angles P-C4'-P energy: -46.270 tors. eta vs tors. theta energy: -101.798 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -1400.997904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.997904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.397904 (E_RNA) where: Base-Base interactions energy: -821.841 where: short stacking energy: -333.082 Base-Backbone interact. energy: 0.189 local terms energy: -323.745895 where: bonds (distance) C4'-P energy: -61.486 bonds (distance) P-C4' energy: -51.369 flat angles C4'-P-C4' energy: -74.237 flat angles P-C4'-P energy: -41.159 tors. eta vs tors. theta energy: -95.494 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -1383.326827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.326827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.726827 (E_RNA) where: Base-Base interactions energy: -787.975 where: short stacking energy: -319.086 Base-Backbone interact. energy: -2.368 local terms energy: -346.383541 where: bonds (distance) C4'-P energy: -64.235 bonds (distance) P-C4' energy: -69.866 flat angles C4'-P-C4' energy: -69.723 flat angles P-C4'-P energy: -52.316 tors. eta vs tors. theta energy: -90.244 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -1265.129809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.129809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.929809 (E_RNA) where: Base-Base interactions energy: -712.723 where: short stacking energy: -287.236 Base-Backbone interact. energy: 1.177 local terms energy: -294.383895 where: bonds (distance) C4'-P energy: -49.644 bonds (distance) P-C4' energy: -64.223 flat angles C4'-P-C4' energy: -64.830 flat angles P-C4'-P energy: -32.915 tors. eta vs tors. theta energy: -82.772 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -1292.057607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.057607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.057607 (E_RNA) where: Base-Base interactions energy: -759.613 where: short stacking energy: -308.151 Base-Backbone interact. energy: -2.377 local terms energy: -278.066852 where: bonds (distance) C4'-P energy: -48.869 bonds (distance) P-C4' energy: -50.390 flat angles C4'-P-C4' energy: -54.034 flat angles P-C4'-P energy: -38.754 tors. eta vs tors. theta energy: -86.020 Dist. restrs. and SS energy: -252.000 (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: 412 Temperature: 1.300000 Total energy: -1277.849303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.849303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.249303 (E_RNA) where: Base-Base interactions energy: -734.094 where: short stacking energy: -295.410 Base-Backbone interact. energy: -1.785 local terms energy: -295.369751 where: bonds (distance) C4'-P energy: -55.982 bonds (distance) P-C4' energy: -52.999 flat angles C4'-P-C4' energy: -65.570 flat angles P-C4'-P energy: -31.720 tors. eta vs tors. theta energy: -89.099 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -1264.855593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.855593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.855593 (E_RNA) where: Base-Base interactions energy: -721.599 where: short stacking energy: -292.608 Base-Backbone interact. energy: 0.892 local terms energy: -292.147976 where: bonds (distance) C4'-P energy: -65.411 bonds (distance) P-C4' energy: -47.801 flat angles C4'-P-C4' energy: -66.693 flat angles P-C4'-P energy: -40.125 tors. eta vs tors. theta energy: -72.118 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1507.485825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.485825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.885825 (E_RNA) where: Base-Base interactions energy: -878.953 where: short stacking energy: -358.258 Base-Backbone interact. energy: -0.173 local terms energy: -372.759738 where: bonds (distance) C4'-P energy: -66.835 bonds (distance) P-C4' energy: -66.178 flat angles C4'-P-C4' energy: -75.072 flat angles P-C4'-P energy: -56.332 tors. eta vs tors. theta energy: -108.343 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1482.416673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.416673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.016673 (E_RNA) where: Base-Base interactions energy: -852.072 where: short stacking energy: -366.982 Base-Backbone interact. energy: 1.222 local terms energy: -374.166274 where: bonds (distance) C4'-P energy: -68.665 bonds (distance) P-C4' energy: -61.204 flat angles C4'-P-C4' energy: -80.620 flat angles P-C4'-P energy: -53.757 tors. eta vs tors. theta energy: -109.920 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -1457.699012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.699012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.499012 (E_RNA) where: Base-Base interactions energy: -840.827 where: short stacking energy: -356.791 Base-Backbone interact. energy: -2.443 local terms energy: -364.229653 where: bonds (distance) C4'-P energy: -65.766 bonds (distance) P-C4' energy: -64.105 flat angles C4'-P-C4' energy: -74.100 flat angles P-C4'-P energy: -53.280 tors. eta vs tors. theta energy: -106.979 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -1426.813252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.813252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.813252 (E_RNA) where: Base-Base interactions energy: -829.222 where: short stacking energy: -350.394 Base-Backbone interact. energy: -1.213 local terms energy: -344.378282 where: bonds (distance) C4'-P energy: -63.671 bonds (distance) P-C4' energy: -69.587 flat angles C4'-P-C4' energy: -67.689 flat angles P-C4'-P energy: -42.549 tors. eta vs tors. theta energy: -100.882 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -1377.942267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.942267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.542267 (E_RNA) where: Base-Base interactions energy: -779.734 where: short stacking energy: -318.910 Base-Backbone interact. energy: -0.015 local terms energy: -340.793407 where: bonds (distance) C4'-P energy: -54.180 bonds (distance) P-C4' energy: -75.405 flat angles C4'-P-C4' energy: -70.728 flat angles P-C4'-P energy: -43.754 tors. eta vs tors. theta energy: -96.726 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -1384.895879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.895879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.295879 (E_RNA) where: Base-Base interactions energy: -808.371 where: short stacking energy: -340.441 Base-Backbone interact. energy: -0.831 local terms energy: -320.093947 where: bonds (distance) C4'-P energy: -59.789 bonds (distance) P-C4' energy: -51.955 flat angles C4'-P-C4' energy: -73.367 flat angles P-C4'-P energy: -37.548 tors. eta vs tors. theta energy: -97.434 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -1268.422059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.422059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.222059 (E_RNA) where: Base-Base interactions energy: -729.098 where: short stacking energy: -291.760 Base-Backbone interact. energy: -0.353 local terms energy: -279.770740 where: bonds (distance) C4'-P energy: -50.070 bonds (distance) P-C4' energy: -50.586 flat angles C4'-P-C4' energy: -62.470 flat angles P-C4'-P energy: -47.706 tors. eta vs tors. theta energy: -68.938 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -1290.515890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.515890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.915890 (E_RNA) where: Base-Base interactions energy: -719.290 where: short stacking energy: -288.140 Base-Backbone interact. energy: 0.441 local terms energy: -316.067485 where: bonds (distance) C4'-P energy: -60.963 bonds (distance) P-C4' energy: -49.482 flat angles C4'-P-C4' energy: -69.353 flat angles P-C4'-P energy: -55.352 tors. eta vs tors. theta energy: -80.917 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -1307.822212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.822212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.422212 (E_RNA) where: Base-Base interactions energy: -751.737 where: short stacking energy: -296.712 Base-Backbone interact. energy: 0.103 local terms energy: -298.789098 where: bonds (distance) C4'-P energy: -48.572 bonds (distance) P-C4' energy: -61.120 flat angles C4'-P-C4' energy: -63.610 flat angles P-C4'-P energy: -38.870 tors. eta vs tors. theta energy: -86.617 Dist. restrs. and SS energy: -257.400 (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: 413 Temperature: 1.350000 Total energy: -1245.982895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.982895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.382895 (E_RNA) where: Base-Base interactions energy: -710.189 where: short stacking energy: -270.008 Base-Backbone interact. energy: 2.165 local terms energy: -282.358358 where: bonds (distance) C4'-P energy: -37.754 bonds (distance) P-C4' energy: -55.747 flat angles C4'-P-C4' energy: -61.168 flat angles P-C4'-P energy: -46.379 tors. eta vs tors. theta energy: -81.310 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1496.626469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.626469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.226469 (E_RNA) where: Base-Base interactions energy: -848.592 where: short stacking energy: -347.800 Base-Backbone interact. energy: -0.992 local terms energy: -389.642927 where: bonds (distance) C4'-P energy: -74.698 bonds (distance) P-C4' energy: -68.500 flat angles C4'-P-C4' energy: -79.167 flat angles P-C4'-P energy: -52.931 tors. eta vs tors. theta energy: -114.347 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -1487.565067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.565067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.965067 (E_RNA) where: Base-Base interactions energy: -858.265 where: short stacking energy: -368.915 Base-Backbone interact. energy: 0.499 local terms energy: -374.198892 where: bonds (distance) C4'-P energy: -66.247 bonds (distance) P-C4' energy: -72.151 flat angles C4'-P-C4' energy: -73.832 flat angles P-C4'-P energy: -55.174 tors. eta vs tors. theta energy: -106.794 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -1448.919830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.919830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.119830 (E_RNA) where: Base-Base interactions energy: -841.444 where: short stacking energy: -348.210 Base-Backbone interact. energy: -1.940 local terms energy: -351.735670 where: bonds (distance) C4'-P energy: -71.296 bonds (distance) P-C4' energy: -64.508 flat angles C4'-P-C4' energy: -67.471 flat angles P-C4'-P energy: -47.672 tors. eta vs tors. theta energy: -100.789 Dist. restrs. and SS energy: -253.800 (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: 414 Temperature: 1.050000 Total energy: -1440.910607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.910607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.710607 (E_RNA) where: Base-Base interactions energy: -838.357 where: short stacking energy: -343.289 Base-Backbone interact. energy: -2.245 local terms energy: -341.107836 where: bonds (distance) C4'-P energy: -54.548 bonds (distance) P-C4' energy: -56.519 flat angles C4'-P-C4' energy: -71.962 flat angles P-C4'-P energy: -52.507 tors. eta vs tors. theta energy: -105.572 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -1424.036398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.036398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.036398 (E_RNA) where: Base-Base interactions energy: -824.410 where: short stacking energy: -357.773 Base-Backbone interact. energy: 0.198 local terms energy: -347.824061 where: bonds (distance) C4'-P energy: -62.286 bonds (distance) P-C4' energy: -61.374 flat angles C4'-P-C4' energy: -74.659 flat angles P-C4'-P energy: -45.895 tors. eta vs tors. theta energy: -103.609 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -1401.251307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.251307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.251307 (E_RNA) where: Base-Base interactions energy: -794.720 where: short stacking energy: -329.121 Base-Backbone interact. energy: -1.506 local terms energy: -353.025164 where: bonds (distance) C4'-P energy: -64.136 bonds (distance) P-C4' energy: -68.516 flat angles C4'-P-C4' energy: -77.844 flat angles P-C4'-P energy: -44.789 tors. eta vs tors. theta energy: -97.740 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -1298.393450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.393450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.193450 (E_RNA) where: Base-Base interactions energy: -734.232 where: short stacking energy: -292.910 Base-Backbone interact. energy: 1.892 local terms energy: -306.853565 where: bonds (distance) C4'-P energy: -71.909 bonds (distance) P-C4' energy: -62.644 flat angles C4'-P-C4' energy: -65.520 flat angles P-C4'-P energy: -33.291 tors. eta vs tors. theta energy: -73.490 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -1261.263682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.263682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.863682 (E_RNA) where: Base-Base interactions energy: -713.877 where: short stacking energy: -308.007 Base-Backbone interact. energy: -1.675 local terms energy: -288.311805 where: bonds (distance) C4'-P energy: -67.223 bonds (distance) P-C4' energy: -38.351 flat angles C4'-P-C4' energy: -64.505 flat angles P-C4'-P energy: -36.463 tors. eta vs tors. theta energy: -81.770 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -1273.663177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.663177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.063177 (E_RNA) where: Base-Base interactions energy: -729.594 where: short stacking energy: -302.460 Base-Backbone interact. energy: -0.704 local terms energy: -287.765194 where: bonds (distance) C4'-P energy: -53.921 bonds (distance) P-C4' energy: -39.130 flat angles C4'-P-C4' energy: -62.121 flat angles P-C4'-P energy: -53.171 tors. eta vs tors. theta energy: -79.422 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -1223.996914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.996914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.796914 (E_RNA) where: Base-Base interactions energy: -698.649 where: short stacking energy: -282.132 Base-Backbone interact. energy: -1.518 local terms energy: -273.629970 where: bonds (distance) C4'-P energy: -52.238 bonds (distance) P-C4' energy: -53.057 flat angles C4'-P-C4' energy: -60.800 flat angles P-C4'-P energy: -41.302 tors. eta vs tors. theta energy: -66.233 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1522.729688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.729688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.529688 (E_RNA) where: Base-Base interactions energy: -882.480 where: short stacking energy: -374.952 Base-Backbone interact. energy: -1.786 local terms energy: -379.264169 where: bonds (distance) C4'-P energy: -69.352 bonds (distance) P-C4' energy: -72.721 flat angles C4'-P-C4' energy: -80.604 flat angles P-C4'-P energy: -46.362 tors. eta vs tors. theta energy: -110.226 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -1488.070233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.070233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.470233 (E_RNA) where: Base-Base interactions energy: -855.302 where: short stacking energy: -360.501 Base-Backbone interact. energy: 0.103 local terms energy: -377.270457 where: bonds (distance) C4'-P energy: -66.076 bonds (distance) P-C4' energy: -63.866 flat angles C4'-P-C4' energy: -74.318 flat angles P-C4'-P energy: -59.034 tors. eta vs tors. theta energy: -113.977 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -1455.119475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.119475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.319475 (E_RNA) where: Base-Base interactions energy: -836.610 where: short stacking energy: -344.466 Base-Backbone interact. energy: -0.445 local terms energy: -364.265130 where: bonds (distance) C4'-P energy: -65.543 bonds (distance) P-C4' energy: -77.242 flat angles C4'-P-C4' energy: -72.813 flat angles P-C4'-P energy: -46.355 tors. eta vs tors. theta energy: -102.312 Dist. restrs. and SS energy: -253.800 (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: 415 Temperature: 1.050000 Total energy: -1440.916476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.916476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.316476 (E_RNA) where: Base-Base interactions energy: -843.123 where: short stacking energy: -347.740 Base-Backbone interact. energy: -0.077 local terms energy: -351.116373 where: bonds (distance) C4'-P energy: -63.028 bonds (distance) P-C4' energy: -67.571 flat angles C4'-P-C4' energy: -74.155 flat angles P-C4'-P energy: -37.878 tors. eta vs tors. theta energy: -108.484 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -1394.911139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.911139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.911139 (E_RNA) where: Base-Base interactions energy: -821.555 where: short stacking energy: -338.274 Base-Backbone interact. energy: 1.200 local terms energy: -322.556359 where: bonds (distance) C4'-P energy: -52.148 bonds (distance) P-C4' energy: -56.544 flat angles C4'-P-C4' energy: -70.585 flat angles P-C4'-P energy: -49.179 tors. eta vs tors. theta energy: -94.101 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -1382.260572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.260572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.860572 (E_RNA) where: Base-Base interactions energy: -821.608 where: short stacking energy: -348.303 Base-Backbone interact. energy: -1.119 local terms energy: -302.134190 where: bonds (distance) C4'-P energy: -49.027 bonds (distance) P-C4' energy: -48.945 flat angles C4'-P-C4' energy: -67.464 flat angles P-C4'-P energy: -38.798 tors. eta vs tors. theta energy: -97.901 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -1318.453122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.453122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.253122 (E_RNA) where: Base-Base interactions energy: -755.028 where: short stacking energy: -290.560 Base-Backbone interact. energy: 0.654 local terms energy: -322.879806 where: bonds (distance) C4'-P energy: -54.445 bonds (distance) P-C4' energy: -66.130 flat angles C4'-P-C4' energy: -72.692 flat angles P-C4'-P energy: -51.919 tors. eta vs tors. theta energy: -77.693 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -1294.713040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.713040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.313040 (E_RNA) where: Base-Base interactions energy: -737.359 where: short stacking energy: -292.871 Base-Backbone interact. energy: -1.235 local terms energy: -307.718531 where: bonds (distance) C4'-P energy: -70.055 bonds (distance) P-C4' energy: -57.273 flat angles C4'-P-C4' energy: -56.858 flat angles P-C4'-P energy: -43.812 tors. eta vs tors. theta energy: -79.720 Dist. restrs. and SS energy: -248.400 (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: 415 Temperature: 1.300000 Total energy: -1223.864783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.864783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.464783 (E_RNA) where: Base-Base interactions energy: -698.084 where: short stacking energy: -285.233 Base-Backbone interact. energy: -1.589 local terms energy: -275.791718 where: bonds (distance) C4'-P energy: -57.243 bonds (distance) P-C4' energy: -55.052 flat angles C4'-P-C4' energy: -52.669 flat angles P-C4'-P energy: -35.316 tors. eta vs tors. theta energy: -75.513 Dist. restrs. and SS energy: -248.400 (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: 415 Temperature: 1.350000 Total energy: -1204.148633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.148633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.948633 (E_RNA) where: Base-Base interactions energy: -683.090 where: short stacking energy: -263.213 Base-Backbone interact. energy: 1.098 local terms energy: -271.956467 where: bonds (distance) C4'-P energy: -48.675 bonds (distance) P-C4' energy: -59.217 flat angles C4'-P-C4' energy: -56.277 flat angles P-C4'-P energy: -38.553 tors. eta vs tors. theta energy: -69.233 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1529.519655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.519655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.119655 (E_RNA) where: Base-Base interactions energy: -892.919 where: short stacking energy: -368.620 Base-Backbone interact. energy: -0.126 local terms energy: -379.073941 where: bonds (distance) C4'-P energy: -66.822 bonds (distance) P-C4' energy: -66.178 flat angles C4'-P-C4' energy: -79.393 flat angles P-C4'-P energy: -53.701 tors. eta vs tors. theta energy: -112.980 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -1487.777608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.777608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.377608 (E_RNA) where: Base-Base interactions energy: -855.585 where: short stacking energy: -356.652 Base-Backbone interact. energy: -3.694 local terms energy: -371.098310 where: bonds (distance) C4'-P energy: -71.092 bonds (distance) P-C4' energy: -70.271 flat angles C4'-P-C4' energy: -77.463 flat angles P-C4'-P energy: -46.477 tors. eta vs tors. theta energy: -105.796 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -1458.570065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.570065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.370065 (E_RNA) where: Base-Base interactions energy: -854.154 where: short stacking energy: -352.082 Base-Backbone interact. energy: 1.816 local terms energy: -347.032765 where: bonds (distance) C4'-P energy: -58.906 bonds (distance) P-C4' energy: -66.850 flat angles C4'-P-C4' energy: -69.585 flat angles P-C4'-P energy: -44.516 tors. eta vs tors. theta energy: -107.176 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -1405.808382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.808382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.008382 (E_RNA) where: Base-Base interactions energy: -808.991 where: short stacking energy: -336.950 Base-Backbone interact. energy: -1.352 local terms energy: -341.665322 where: bonds (distance) C4'-P energy: -69.361 bonds (distance) P-C4' energy: -60.662 flat angles C4'-P-C4' energy: -72.443 flat angles P-C4'-P energy: -41.403 tors. eta vs tors. theta energy: -97.797 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -1420.503327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.503327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.303327 (E_RNA) where: Base-Base interactions energy: -816.310 where: short stacking energy: -347.360 Base-Backbone interact. energy: -0.436 local terms energy: -353.557045 where: bonds (distance) C4'-P energy: -48.067 bonds (distance) P-C4' energy: -59.498 flat angles C4'-P-C4' energy: -79.818 flat angles P-C4'-P energy: -57.371 tors. eta vs tors. theta energy: -108.803 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -1383.050884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.050884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.050884 (E_RNA) where: Base-Base interactions energy: -818.191 where: short stacking energy: -328.023 Base-Backbone interact. energy: -1.567 local terms energy: -311.292726 where: bonds (distance) C4'-P energy: -51.895 bonds (distance) P-C4' energy: -55.299 flat angles C4'-P-C4' energy: -64.578 flat angles P-C4'-P energy: -42.022 tors. eta vs tors. theta energy: -97.499 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -1307.383309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.383309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.583309 (E_RNA) where: Base-Base interactions energy: -760.755 where: short stacking energy: -299.285 Base-Backbone interact. energy: -1.437 local terms energy: -291.391316 where: bonds (distance) C4'-P energy: -38.998 bonds (distance) P-C4' energy: -66.760 flat angles C4'-P-C4' energy: -64.797 flat angles P-C4'-P energy: -36.507 tors. eta vs tors. theta energy: -84.329 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -1299.404021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.404021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.404021 (E_RNA) where: Base-Base interactions energy: -736.882 where: short stacking energy: -303.697 Base-Backbone interact. energy: 0.279 local terms energy: -310.800628 where: bonds (distance) C4'-P energy: -60.863 bonds (distance) P-C4' energy: -52.228 flat angles C4'-P-C4' energy: -66.143 flat angles P-C4'-P energy: -44.666 tors. eta vs tors. theta energy: -86.901 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -1227.113429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.113429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.513429 (E_RNA) where: Base-Base interactions energy: -689.710 where: short stacking energy: -281.247 Base-Backbone interact. energy: -0.715 local terms energy: -281.088230 where: bonds (distance) C4'-P energy: -50.075 bonds (distance) P-C4' energy: -60.309 flat angles C4'-P-C4' energy: -70.089 flat angles P-C4'-P energy: -32.239 tors. eta vs tors. theta energy: -68.376 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -1187.992787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.992787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.592787 (E_RNA) where: Base-Base interactions energy: -672.024 where: short stacking energy: -255.618 Base-Backbone interact. energy: -1.259 local terms energy: -266.309275 where: bonds (distance) C4'-P energy: -41.365 bonds (distance) P-C4' energy: -64.911 flat angles C4'-P-C4' energy: -61.276 flat angles P-C4'-P energy: -33.378 tors. eta vs tors. theta energy: -65.379 Dist. restrs. and SS energy: -248.400 (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: 417 Temperature: 0.900000 Total energy: -1529.112666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.112666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.712666 (E_RNA) where: Base-Base interactions energy: -894.128 where: short stacking energy: -375.099 Base-Backbone interact. energy: -0.716 local terms energy: -376.868824 where: bonds (distance) C4'-P energy: -70.670 bonds (distance) P-C4' energy: -71.532 flat angles C4'-P-C4' energy: -75.796 flat angles P-C4'-P energy: -43.628 tors. eta vs tors. theta energy: -115.243 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -1477.403598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.403598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.803598 (E_RNA) where: Base-Base interactions energy: -880.026 where: short stacking energy: -362.843 Base-Backbone interact. energy: -0.638 local terms energy: -350.138824 where: bonds (distance) C4'-P energy: -68.865 bonds (distance) P-C4' energy: -49.780 flat angles C4'-P-C4' energy: -69.548 flat angles P-C4'-P energy: -53.349 tors. eta vs tors. theta energy: -108.598 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -1466.766340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.766340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.566340 (E_RNA) where: Base-Base interactions energy: -836.912 where: short stacking energy: -343.620 Base-Backbone interact. energy: -1.736 local terms energy: -368.918655 where: bonds (distance) C4'-P energy: -66.838 bonds (distance) P-C4' energy: -68.978 flat angles C4'-P-C4' energy: -75.745 flat angles P-C4'-P energy: -48.857 tors. eta vs tors. theta energy: -108.501 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -1437.005539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.005539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.205539 (E_RNA) where: Base-Base interactions energy: -848.805 where: short stacking energy: -358.551 Base-Backbone interact. energy: -1.533 local terms energy: -341.867336 where: bonds (distance) C4'-P energy: -57.679 bonds (distance) P-C4' energy: -63.485 flat angles C4'-P-C4' energy: -69.486 flat angles P-C4'-P energy: -42.098 tors. eta vs tors. theta energy: -109.119 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -1393.188419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.188419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.188419 (E_RNA) where: Base-Base interactions energy: -806.737 where: short stacking energy: -322.553 Base-Backbone interact. energy: 1.092 local terms energy: -335.543076 where: bonds (distance) C4'-P energy: -61.728 bonds (distance) P-C4' energy: -64.198 flat angles C4'-P-C4' energy: -71.353 flat angles P-C4'-P energy: -41.447 tors. eta vs tors. theta energy: -96.817 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -1390.653651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.653651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.853651 (E_RNA) where: Base-Base interactions energy: -819.514 where: short stacking energy: -326.383 Base-Backbone interact. energy: -0.311 local terms energy: -317.028236 where: bonds (distance) C4'-P energy: -55.745 bonds (distance) P-C4' energy: -55.830 flat angles C4'-P-C4' energy: -63.550 flat angles P-C4'-P energy: -44.466 tors. eta vs tors. theta energy: -97.437 Dist. restrs. and SS energy: -253.800 (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: 417 Temperature: 1.200000 Total energy: -1269.521963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.521963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.521963 (E_RNA) where: Base-Base interactions energy: -720.174 where: short stacking energy: -281.531 Base-Backbone interact. energy: 0.573 local terms energy: -297.921656 where: bonds (distance) C4'-P energy: -55.614 bonds (distance) P-C4' energy: -57.206 flat angles C4'-P-C4' energy: -63.319 flat angles P-C4'-P energy: -43.448 tors. eta vs tors. theta energy: -78.334 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -1335.294888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.294888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.294888 (E_RNA) where: Base-Base interactions energy: -784.226 where: short stacking energy: -316.632 Base-Backbone interact. energy: -1.107 local terms energy: -297.961620 where: bonds (distance) C4'-P energy: -44.879 bonds (distance) P-C4' energy: -60.441 flat angles C4'-P-C4' energy: -59.142 flat angles P-C4'-P energy: -42.790 tors. eta vs tors. theta energy: -90.709 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -1257.988331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.988331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.588331 (E_RNA) where: Base-Base interactions energy: -713.352 where: short stacking energy: -277.952 Base-Backbone interact. energy: 2.582 local terms energy: -298.818752 where: bonds (distance) C4'-P energy: -51.301 bonds (distance) P-C4' energy: -57.624 flat angles C4'-P-C4' energy: -61.212 flat angles P-C4'-P energy: -45.592 tors. eta vs tors. theta energy: -83.089 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -1254.050666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.050666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.250666 (E_RNA) where: Base-Base interactions energy: -690.351 where: short stacking energy: -270.810 Base-Backbone interact. energy: -0.580 local terms energy: -309.319481 where: bonds (distance) C4'-P energy: -59.773 bonds (distance) P-C4' energy: -56.411 flat angles C4'-P-C4' energy: -65.955 flat angles P-C4'-P energy: -47.618 tors. eta vs tors. theta energy: -79.562 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1539.338602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.338602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.738602 (E_RNA) where: Base-Base interactions energy: -895.025 where: short stacking energy: -381.672 Base-Backbone interact. energy: -0.537 local terms energy: -388.176126 where: bonds (distance) C4'-P energy: -62.523 bonds (distance) P-C4' energy: -73.478 flat angles C4'-P-C4' energy: -80.528 flat angles P-C4'-P energy: -56.312 tors. eta vs tors. theta energy: -115.334 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1476.560544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.560544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.760544 (E_RNA) where: Base-Base interactions energy: -848.334 where: short stacking energy: -355.745 Base-Backbone interact. energy: -3.690 local terms energy: -370.736848 where: bonds (distance) C4'-P energy: -66.193 bonds (distance) P-C4' energy: -70.214 flat angles C4'-P-C4' energy: -78.674 flat angles P-C4'-P energy: -49.353 tors. eta vs tors. theta energy: -106.303 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -1465.654786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.654786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.054786 (E_RNA) where: Base-Base interactions energy: -861.211 where: short stacking energy: -347.954 Base-Backbone interact. energy: -0.751 local terms energy: -348.092812 where: bonds (distance) C4'-P energy: -54.884 bonds (distance) P-C4' energy: -66.545 flat angles C4'-P-C4' energy: -78.131 flat angles P-C4'-P energy: -44.805 tors. eta vs tors. theta energy: -103.728 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -1422.984840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.984840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.584840 (E_RNA) where: Base-Base interactions energy: -825.365 where: short stacking energy: -353.649 Base-Backbone interact. energy: -0.879 local terms energy: -339.341423 where: bonds (distance) C4'-P energy: -52.575 bonds (distance) P-C4' energy: -63.987 flat angles C4'-P-C4' energy: -76.445 flat angles P-C4'-P energy: -45.820 tors. eta vs tors. theta energy: -100.515 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -1390.912007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.912007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.312007 (E_RNA) where: Base-Base interactions energy: -801.856 where: short stacking energy: -314.560 Base-Backbone interact. energy: -0.832 local terms energy: -332.624908 where: bonds (distance) C4'-P energy: -56.548 bonds (distance) P-C4' energy: -63.686 flat angles C4'-P-C4' energy: -64.656 flat angles P-C4'-P energy: -49.830 tors. eta vs tors. theta energy: -97.904 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -1396.166316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.166316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.966316 (E_RNA) where: Base-Base interactions energy: -805.829 where: short stacking energy: -319.204 Base-Backbone interact. energy: -2.808 local terms energy: -328.329204 where: bonds (distance) C4'-P energy: -57.560 bonds (distance) P-C4' energy: -57.460 flat angles C4'-P-C4' energy: -63.980 flat angles P-C4'-P energy: -44.176 tors. eta vs tors. theta energy: -105.154 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -1333.851090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.851090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.451090 (E_RNA) where: Base-Base interactions energy: -782.242 where: short stacking energy: -323.048 Base-Backbone interact. energy: -0.801 local terms energy: -293.408202 where: bonds (distance) C4'-P energy: -49.680 bonds (distance) P-C4' energy: -51.553 flat angles C4'-P-C4' energy: -59.268 flat angles P-C4'-P energy: -41.716 tors. eta vs tors. theta energy: -91.191 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -1285.104349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.104349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.104349 (E_RNA) where: Base-Base interactions energy: -733.865 where: short stacking energy: -298.129 Base-Backbone interact. energy: 1.459 local terms energy: -300.697637 where: bonds (distance) C4'-P energy: -54.643 bonds (distance) P-C4' energy: -59.859 flat angles C4'-P-C4' energy: -62.251 flat angles P-C4'-P energy: -38.784 tors. eta vs tors. theta energy: -85.160 Dist. restrs. and SS energy: -252.000 (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: 418 Temperature: 1.300000 Total energy: -1261.794255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.794255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.794255 (E_RNA) where: Base-Base interactions energy: -720.550 where: short stacking energy: -297.964 Base-Backbone interact. energy: -1.276 local terms energy: -287.969031 where: bonds (distance) C4'-P energy: -53.783 bonds (distance) P-C4' energy: -39.012 flat angles C4'-P-C4' energy: -62.841 flat angles P-C4'-P energy: -52.642 tors. eta vs tors. theta energy: -79.691 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -1216.317112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.317112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.917112 (E_RNA) where: Base-Base interactions energy: -693.808 where: short stacking energy: -272.927 Base-Backbone interact. energy: -0.934 local terms energy: -273.174249 where: bonds (distance) C4'-P energy: -53.440 bonds (distance) P-C4' energy: -54.276 flat angles C4'-P-C4' energy: -56.955 flat angles P-C4'-P energy: -35.566 tors. eta vs tors. theta energy: -72.938 Dist. restrs. and SS energy: -248.400 (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: 419 Temperature: 0.900000 Total energy: -1510.038365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.038365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.438365 (E_RNA) where: Base-Base interactions energy: -882.376 where: short stacking energy: -380.689 Base-Backbone interact. energy: -0.730 local terms energy: -371.331918 where: bonds (distance) C4'-P energy: -63.130 bonds (distance) P-C4' energy: -75.061 flat angles C4'-P-C4' energy: -72.122 flat angles P-C4'-P energy: -50.648 tors. eta vs tors. theta energy: -110.372 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1500.961237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.961237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.761237 (E_RNA) where: Base-Base interactions energy: -873.622 where: short stacking energy: -362.699 Base-Backbone interact. energy: 0.058 local terms energy: -368.197165 where: bonds (distance) C4'-P energy: -60.090 bonds (distance) P-C4' energy: -67.958 flat angles C4'-P-C4' energy: -81.656 flat angles P-C4'-P energy: -49.851 tors. eta vs tors. theta energy: -108.643 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -1475.699476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.699476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.099476 (E_RNA) where: Base-Base interactions energy: -852.894 where: short stacking energy: -338.039 Base-Backbone interact. energy: -1.312 local terms energy: -365.893730 where: bonds (distance) C4'-P energy: -58.196 bonds (distance) P-C4' energy: -69.029 flat angles C4'-P-C4' energy: -78.776 flat angles P-C4'-P energy: -53.755 tors. eta vs tors. theta energy: -106.138 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -1428.803221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.803221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.203221 (E_RNA) where: Base-Base interactions energy: -801.053 where: short stacking energy: -319.197 Base-Backbone interact. energy: 1.784 local terms energy: -373.934301 where: bonds (distance) C4'-P energy: -61.961 bonds (distance) P-C4' energy: -71.852 flat angles C4'-P-C4' energy: -74.806 flat angles P-C4'-P energy: -57.633 tors. eta vs tors. theta energy: -107.682 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -1391.874324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.874324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.674324 (E_RNA) where: Base-Base interactions energy: -807.244 where: short stacking energy: -338.123 Base-Backbone interact. energy: -0.003 local terms energy: -325.427706 where: bonds (distance) C4'-P energy: -45.325 bonds (distance) P-C4' energy: -54.430 flat angles C4'-P-C4' energy: -72.345 flat angles P-C4'-P energy: -53.160 tors. eta vs tors. theta energy: -100.167 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -1390.355168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.355168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.155168 (E_RNA) where: Base-Base interactions energy: -812.078 where: short stacking energy: -322.703 Base-Backbone interact. energy: -1.218 local terms energy: -326.858548 where: bonds (distance) C4'-P energy: -59.603 bonds (distance) P-C4' energy: -59.135 flat angles C4'-P-C4' energy: -63.063 flat angles P-C4'-P energy: -46.568 tors. eta vs tors. theta energy: -98.489 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -1341.985169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.985169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.985169 (E_RNA) where: Base-Base interactions energy: -766.138 where: short stacking energy: -313.364 Base-Backbone interact. energy: 0.798 local terms energy: -324.645756 where: bonds (distance) C4'-P energy: -62.283 bonds (distance) P-C4' energy: -63.803 flat angles C4'-P-C4' energy: -66.099 flat angles P-C4'-P energy: -41.696 tors. eta vs tors. theta energy: -90.765 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -1298.784543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.784543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.984543 (E_RNA) where: Base-Base interactions energy: -729.023 where: short stacking energy: -299.301 Base-Backbone interact. energy: 6.201 local terms energy: -322.162777 where: bonds (distance) C4'-P energy: -51.217 bonds (distance) P-C4' energy: -65.691 flat angles C4'-P-C4' energy: -72.609 flat angles P-C4'-P energy: -49.342 tors. eta vs tors. theta energy: -83.304 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -1247.164673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.164673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.964673 (E_RNA) where: Base-Base interactions energy: -705.700 where: short stacking energy: -290.759 Base-Backbone interact. energy: -0.775 local terms energy: -290.488837 where: bonds (distance) C4'-P energy: -47.183 bonds (distance) P-C4' energy: -46.247 flat angles C4'-P-C4' energy: -64.850 flat angles P-C4'-P energy: -50.456 tors. eta vs tors. theta energy: -81.754 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -1216.943421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.943421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.143421 (E_RNA) where: Base-Base interactions energy: -690.577 where: short stacking energy: -278.312 Base-Backbone interact. energy: -1.919 local terms energy: -270.647780 where: bonds (distance) C4'-P energy: -59.420 bonds (distance) P-C4' energy: -64.257 flat angles C4'-P-C4' energy: -50.876 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -79.031 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1530.618780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.618780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.818780 (E_RNA) where: Base-Base interactions energy: -883.872 where: short stacking energy: -383.541 Base-Backbone interact. energy: -1.046 local terms energy: -391.901220 where: bonds (distance) C4'-P energy: -67.552 bonds (distance) P-C4' energy: -78.413 flat angles C4'-P-C4' energy: -75.148 flat angles P-C4'-P energy: -58.275 tors. eta vs tors. theta energy: -112.514 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -1497.948290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.948290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.148290 (E_RNA) where: Base-Base interactions energy: -878.252 where: short stacking energy: -362.139 Base-Backbone interact. energy: -0.243 local terms energy: -365.652991 where: bonds (distance) C4'-P energy: -55.474 bonds (distance) P-C4' energy: -65.238 flat angles C4'-P-C4' energy: -78.785 flat angles P-C4'-P energy: -55.905 tors. eta vs tors. theta energy: -110.250 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -1468.528862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.528862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.928862 (E_RNA) where: Base-Base interactions energy: -863.987 where: short stacking energy: -365.995 Base-Backbone interact. energy: -0.973 local terms energy: -347.969028 where: bonds (distance) C4'-P energy: -53.672 bonds (distance) P-C4' energy: -68.120 flat angles C4'-P-C4' energy: -75.438 flat angles P-C4'-P energy: -40.691 tors. eta vs tors. theta energy: -110.048 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -1387.945053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.945053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.545053 (E_RNA) where: Base-Base interactions energy: -796.889 where: short stacking energy: -329.837 Base-Backbone interact. energy: 0.271 local terms energy: -333.926733 where: bonds (distance) C4'-P energy: -54.454 bonds (distance) P-C4' energy: -63.959 flat angles C4'-P-C4' energy: -76.311 flat angles P-C4'-P energy: -47.629 tors. eta vs tors. theta energy: -91.573 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -1397.855994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.855994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.855994 (E_RNA) where: Base-Base interactions energy: -821.908 where: short stacking energy: -332.824 Base-Backbone interact. energy: 3.440 local terms energy: -327.387575 where: bonds (distance) C4'-P energy: -61.214 bonds (distance) P-C4' energy: -53.964 flat angles C4'-P-C4' energy: -65.595 flat angles P-C4'-P energy: -47.766 tors. eta vs tors. theta energy: -98.849 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -1385.459118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.459118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.059118 (E_RNA) where: Base-Base interactions energy: -808.881 where: short stacking energy: -335.907 Base-Backbone interact. energy: -0.197 local terms energy: -318.981339 where: bonds (distance) C4'-P energy: -56.423 bonds (distance) P-C4' energy: -54.537 flat angles C4'-P-C4' energy: -66.854 flat angles P-C4'-P energy: -42.235 tors. eta vs tors. theta energy: -98.932 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -1343.071709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.071709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.271709 (E_RNA) where: Base-Base interactions energy: -775.930 where: short stacking energy: -301.278 Base-Backbone interact. energy: -2.772 local terms energy: -310.570058 where: bonds (distance) C4'-P energy: -49.994 bonds (distance) P-C4' energy: -68.639 flat angles C4'-P-C4' energy: -63.118 flat angles P-C4'-P energy: -42.422 tors. eta vs tors. theta energy: -86.397 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -1299.764450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.764450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.964450 (E_RNA) where: Base-Base interactions energy: -712.432 where: short stacking energy: -270.531 Base-Backbone interact. energy: -0.693 local terms energy: -332.839207 where: bonds (distance) C4'-P energy: -56.785 bonds (distance) P-C4' energy: -63.845 flat angles C4'-P-C4' energy: -79.950 flat angles P-C4'-P energy: -49.754 tors. eta vs tors. theta energy: -82.505 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -1262.329338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.329338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.129338 (E_RNA) where: Base-Base interactions energy: -712.131 where: short stacking energy: -282.763 Base-Backbone interact. energy: -1.887 local terms energy: -298.111389 where: bonds (distance) C4'-P energy: -56.443 bonds (distance) P-C4' energy: -58.674 flat angles C4'-P-C4' energy: -67.201 flat angles P-C4'-P energy: -32.910 tors. eta vs tors. theta energy: -82.884 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -1225.859874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.859874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.259874 (E_RNA) where: Base-Base interactions energy: -694.177 where: short stacking energy: -261.583 Base-Backbone interact. energy: -1.068 local terms energy: -275.014982 where: bonds (distance) C4'-P energy: -51.919 bonds (distance) P-C4' energy: -47.430 flat angles C4'-P-C4' energy: -53.225 flat angles P-C4'-P energy: -39.291 tors. eta vs tors. theta energy: -83.150 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1533.840110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.840110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.240110 (E_RNA) where: Base-Base interactions energy: -886.088 where: short stacking energy: -379.751 Base-Backbone interact. energy: -0.566 local terms energy: -391.586207 where: bonds (distance) C4'-P energy: -67.398 bonds (distance) P-C4' energy: -73.156 flat angles C4'-P-C4' energy: -74.021 flat angles P-C4'-P energy: -62.671 tors. eta vs tors. theta energy: -114.340 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -1495.504179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.504179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.704179 (E_RNA) where: Base-Base interactions energy: -851.650 where: short stacking energy: -360.783 Base-Backbone interact. energy: -0.569 local terms energy: -389.484900 where: bonds (distance) C4'-P energy: -71.185 bonds (distance) P-C4' energy: -65.727 flat angles C4'-P-C4' energy: -81.142 flat angles P-C4'-P energy: -60.005 tors. eta vs tors. theta energy: -111.425 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -1456.628957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.628957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.228957 (E_RNA) where: Base-Base interactions energy: -839.034 where: short stacking energy: -351.418 Base-Backbone interact. energy: -1.051 local terms energy: -359.143908 where: bonds (distance) C4'-P energy: -65.287 bonds (distance) P-C4' energy: -58.360 flat angles C4'-P-C4' energy: -76.103 flat angles P-C4'-P energy: -49.809 tors. eta vs tors. theta energy: -109.585 Dist. restrs. and SS energy: -257.400 (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: 421 Temperature: 1.050000 Total energy: -1453.251713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.251713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.451713 (E_RNA) where: Base-Base interactions energy: -849.021 where: short stacking energy: -348.055 Base-Backbone interact. energy: 1.558 local terms energy: -351.988838 where: bonds (distance) C4'-P energy: -65.384 bonds (distance) P-C4' energy: -54.645 flat angles C4'-P-C4' energy: -73.367 flat angles P-C4'-P energy: -51.544 tors. eta vs tors. theta energy: -107.048 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -1383.164826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.164826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.564826 (E_RNA) where: Base-Base interactions energy: -806.122 where: short stacking energy: -322.735 Base-Backbone interact. energy: -1.884 local terms energy: -319.558858 where: bonds (distance) C4'-P energy: -47.883 bonds (distance) P-C4' energy: -59.141 flat angles C4'-P-C4' energy: -75.667 flat angles P-C4'-P energy: -43.681 tors. eta vs tors. theta energy: -93.188 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -1379.045050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.045050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.845050 (E_RNA) where: Base-Base interactions energy: -799.595 where: short stacking energy: -326.237 Base-Backbone interact. energy: -1.262 local terms energy: -318.988823 where: bonds (distance) C4'-P energy: -57.023 bonds (distance) P-C4' energy: -50.869 flat angles C4'-P-C4' energy: -60.271 flat angles P-C4'-P energy: -52.037 tors. eta vs tors. theta energy: -98.788 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -1332.284856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.284856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.884856 (E_RNA) where: Base-Base interactions energy: -766.432 where: short stacking energy: -313.727 Base-Backbone interact. energy: -1.204 local terms energy: -307.248819 where: bonds (distance) C4'-P energy: -64.810 bonds (distance) P-C4' energy: -52.096 flat angles C4'-P-C4' energy: -66.251 flat angles P-C4'-P energy: -37.601 tors. eta vs tors. theta energy: -86.492 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -1292.019876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.019876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.019876 (E_RNA) where: Base-Base interactions energy: -732.747 where: short stacking energy: -288.550 Base-Backbone interact. energy: 2.644 local terms energy: -309.916746 where: bonds (distance) C4'-P energy: -60.807 bonds (distance) P-C4' energy: -58.867 flat angles C4'-P-C4' energy: -60.662 flat angles P-C4'-P energy: -45.383 tors. eta vs tors. theta energy: -84.197 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -1321.584351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.584351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.984351 (E_RNA) where: Base-Base interactions energy: -744.092 where: short stacking energy: -293.791 Base-Backbone interact. energy: -0.633 local terms energy: -321.258919 where: bonds (distance) C4'-P energy: -71.436 bonds (distance) P-C4' energy: -60.897 flat angles C4'-P-C4' energy: -59.784 flat angles P-C4'-P energy: -43.578 tors. eta vs tors. theta energy: -85.564 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -1232.215391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.215391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.215391 (E_RNA) where: Base-Base interactions energy: -702.174 where: short stacking energy: -269.792 Base-Backbone interact. energy: -0.998 local terms energy: -277.043712 where: bonds (distance) C4'-P energy: -49.282 bonds (distance) P-C4' energy: -54.341 flat angles C4'-P-C4' energy: -68.729 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -78.792 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1520.786392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.786392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.186392 (E_RNA) where: Base-Base interactions energy: -883.720 where: short stacking energy: -384.092 Base-Backbone interact. energy: -1.091 local terms energy: -380.376230 where: bonds (distance) C4'-P energy: -69.985 bonds (distance) P-C4' energy: -69.181 flat angles C4'-P-C4' energy: -66.770 flat angles P-C4'-P energy: -59.531 tors. eta vs tors. theta energy: -114.910 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -1508.403417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.403417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.203417 (E_RNA) where: Base-Base interactions energy: -875.754 where: short stacking energy: -350.694 Base-Backbone interact. energy: -1.889 local terms energy: -371.560907 where: bonds (distance) C4'-P energy: -77.979 bonds (distance) P-C4' energy: -64.241 flat angles C4'-P-C4' energy: -74.325 flat angles P-C4'-P energy: -47.523 tors. eta vs tors. theta energy: -107.493 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -1480.118877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.118877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.718877 (E_RNA) where: Base-Base interactions energy: -886.822 where: short stacking energy: -358.164 Base-Backbone interact. energy: -1.478 local terms energy: -334.419269 where: bonds (distance) C4'-P energy: -57.176 bonds (distance) P-C4' energy: -55.384 flat angles C4'-P-C4' energy: -65.156 flat angles P-C4'-P energy: -49.823 tors. eta vs tors. theta energy: -106.880 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -1446.099814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.099814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.899814 (E_RNA) where: Base-Base interactions energy: -819.176 where: short stacking energy: -340.281 Base-Backbone interact. energy: -0.950 local terms energy: -366.773458 where: bonds (distance) C4'-P energy: -60.272 bonds (distance) P-C4' energy: -73.665 flat angles C4'-P-C4' energy: -73.423 flat angles P-C4'-P energy: -53.611 tors. eta vs tors. theta energy: -105.803 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -1421.480416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.480416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.280416 (E_RNA) where: Base-Base interactions energy: -812.901 where: short stacking energy: -332.347 Base-Backbone interact. energy: -0.979 local terms energy: -348.400476 where: bonds (distance) C4'-P energy: -59.086 bonds (distance) P-C4' energy: -55.594 flat angles C4'-P-C4' energy: -74.792 flat angles P-C4'-P energy: -55.218 tors. eta vs tors. theta energy: -103.710 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -1412.198332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.198332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.398332 (E_RNA) where: Base-Base interactions energy: -816.068 where: short stacking energy: -333.806 Base-Backbone interact. energy: -1.605 local terms energy: -340.725952 where: bonds (distance) C4'-P energy: -68.914 bonds (distance) P-C4' energy: -59.091 flat angles C4'-P-C4' energy: -77.881 flat angles P-C4'-P energy: -44.119 tors. eta vs tors. theta energy: -90.721 Dist. restrs. and SS energy: -253.800 (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: 422 Temperature: 1.200000 Total energy: -1313.577418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.577418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.977418 (E_RNA) where: Base-Base interactions energy: -751.931 where: short stacking energy: -294.612 Base-Backbone interact. energy: -1.173 local terms energy: -304.873938 where: bonds (distance) C4'-P energy: -59.573 bonds (distance) P-C4' energy: -48.658 flat angles C4'-P-C4' energy: -66.691 flat angles P-C4'-P energy: -46.054 tors. eta vs tors. theta energy: -83.898 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -1322.718274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.718274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.518274 (E_RNA) where: Base-Base interactions energy: -762.792 where: short stacking energy: -323.063 Base-Backbone interact. energy: 1.556 local terms energy: -311.281485 where: bonds (distance) C4'-P energy: -54.985 bonds (distance) P-C4' energy: -54.057 flat angles C4'-P-C4' energy: -62.758 flat angles P-C4'-P energy: -47.683 tors. eta vs tors. theta energy: -91.798 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -1280.585099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.585099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.185099 (E_RNA) where: Base-Base interactions energy: -721.145 where: short stacking energy: -291.186 Base-Backbone interact. energy: -0.898 local terms energy: -301.142333 where: bonds (distance) C4'-P energy: -64.782 bonds (distance) P-C4' energy: -52.377 flat angles C4'-P-C4' energy: -60.655 flat angles P-C4'-P energy: -41.649 tors. eta vs tors. theta energy: -81.680 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -1244.401782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.401782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.201782 (E_RNA) where: Base-Base interactions energy: -709.851 where: short stacking energy: -293.647 Base-Backbone interact. energy: 0.092 local terms energy: -293.442881 where: bonds (distance) C4'-P energy: -60.448 bonds (distance) P-C4' energy: -52.221 flat angles C4'-P-C4' energy: -58.629 flat angles P-C4'-P energy: -42.705 tors. eta vs tors. theta energy: -79.440 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1509.793588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.793588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.793588 (E_RNA) where: Base-Base interactions energy: -877.207 where: short stacking energy: -364.306 Base-Backbone interact. energy: -1.762 local terms energy: -378.824541 where: bonds (distance) C4'-P energy: -77.854 bonds (distance) P-C4' energy: -68.639 flat angles C4'-P-C4' energy: -71.512 flat angles P-C4'-P energy: -52.865 tors. eta vs tors. theta energy: -107.954 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -1495.697335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.697335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.097335 (E_RNA) where: Base-Base interactions energy: -862.508 where: short stacking energy: -355.780 Base-Backbone interact. energy: -1.075 local terms energy: -376.513453 where: bonds (distance) C4'-P energy: -70.167 bonds (distance) P-C4' energy: -69.674 flat angles C4'-P-C4' energy: -77.291 flat angles P-C4'-P energy: -50.089 tors. eta vs tors. theta energy: -109.293 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -1467.902493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.902493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.502493 (E_RNA) where: Base-Base interactions energy: -844.344 where: short stacking energy: -351.881 Base-Backbone interact. energy: -0.949 local terms energy: -365.209189 where: bonds (distance) C4'-P energy: -60.130 bonds (distance) P-C4' energy: -71.265 flat angles C4'-P-C4' energy: -68.798 flat angles P-C4'-P energy: -57.639 tors. eta vs tors. theta energy: -107.377 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -1426.759359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.759359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.559359 (E_RNA) where: Base-Base interactions energy: -852.354 where: short stacking energy: -351.339 Base-Backbone interact. energy: -1.155 local terms energy: -323.050102 where: bonds (distance) C4'-P energy: -51.626 bonds (distance) P-C4' energy: -56.787 flat angles C4'-P-C4' energy: -67.084 flat angles P-C4'-P energy: -45.555 tors. eta vs tors. theta energy: -101.998 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -1419.974020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.974020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.374020 (E_RNA) where: Base-Base interactions energy: -824.883 where: short stacking energy: -346.893 Base-Backbone interact. energy: -1.005 local terms energy: -338.486035 where: bonds (distance) C4'-P energy: -62.790 bonds (distance) P-C4' energy: -51.078 flat angles C4'-P-C4' energy: -71.931 flat angles P-C4'-P energy: -50.285 tors. eta vs tors. theta energy: -102.402 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -1395.088221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.088221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.688221 (E_RNA) where: Base-Base interactions energy: -801.357 where: short stacking energy: -325.897 Base-Backbone interact. energy: -0.842 local terms energy: -335.489610 where: bonds (distance) C4'-P energy: -68.338 bonds (distance) P-C4' energy: -53.318 flat angles C4'-P-C4' energy: -70.402 flat angles P-C4'-P energy: -38.704 tors. eta vs tors. theta energy: -104.727 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -1333.739846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.739846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.139846 (E_RNA) where: Base-Base interactions energy: -780.468 where: short stacking energy: -312.879 Base-Backbone interact. energy: -1.008 local terms energy: -305.663766 where: bonds (distance) C4'-P energy: -47.682 bonds (distance) P-C4' energy: -51.487 flat angles C4'-P-C4' energy: -68.800 flat angles P-C4'-P energy: -51.342 tors. eta vs tors. theta energy: -86.353 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -1309.202331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.202331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.602331 (E_RNA) where: Base-Base interactions energy: -727.725 where: short stacking energy: -301.433 Base-Backbone interact. energy: 0.772 local terms energy: -326.649318 where: bonds (distance) C4'-P energy: -59.553 bonds (distance) P-C4' energy: -62.875 flat angles C4'-P-C4' energy: -67.466 flat angles P-C4'-P energy: -46.179 tors. eta vs tors. theta energy: -90.576 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -1322.109923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.109923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.909923 (E_RNA) where: Base-Base interactions energy: -753.853 where: short stacking energy: -316.222 Base-Backbone interact. energy: -1.047 local terms energy: -317.009880 where: bonds (distance) C4'-P energy: -54.923 bonds (distance) P-C4' energy: -63.305 flat angles C4'-P-C4' energy: -65.587 flat angles P-C4'-P energy: -39.348 tors. eta vs tors. theta energy: -93.847 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -1284.581613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.581613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.781613 (E_RNA) where: Base-Base interactions energy: -751.056 where: short stacking energy: -318.290 Base-Backbone interact. energy: -0.966 local terms energy: -278.760544 where: bonds (distance) C4'-P energy: -46.731 bonds (distance) P-C4' energy: -42.240 flat angles C4'-P-C4' energy: -64.832 flat angles P-C4'-P energy: -32.947 tors. eta vs tors. theta energy: -92.011 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1508.954844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.954844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.354844 (E_RNA) where: Base-Base interactions energy: -882.290 where: short stacking energy: -376.319 Base-Backbone interact. energy: -1.026 local terms energy: -370.038855 where: bonds (distance) C4'-P energy: -68.687 bonds (distance) P-C4' energy: -63.459 flat angles C4'-P-C4' energy: -78.476 flat angles P-C4'-P energy: -54.267 tors. eta vs tors. theta energy: -105.150 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -1504.731661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.731661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.131661 (E_RNA) where: Base-Base interactions energy: -879.739 where: short stacking energy: -362.868 Base-Backbone interact. energy: -0.686 local terms energy: -368.706409 where: bonds (distance) C4'-P energy: -60.683 bonds (distance) P-C4' energy: -71.115 flat angles C4'-P-C4' energy: -75.840 flat angles P-C4'-P energy: -55.401 tors. eta vs tors. theta energy: -105.667 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -1455.983994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.983994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.783994 (E_RNA) where: Base-Base interactions energy: -840.952 where: short stacking energy: -332.879 Base-Backbone interact. energy: -1.943 local terms energy: -353.888646 where: bonds (distance) C4'-P energy: -64.066 bonds (distance) P-C4' energy: -64.155 flat angles C4'-P-C4' energy: -73.691 flat angles P-C4'-P energy: -48.772 tors. eta vs tors. theta energy: -103.205 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -1471.858736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.858736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.658736 (E_RNA) where: Base-Base interactions energy: -868.279 where: short stacking energy: -346.450 Base-Backbone interact. energy: -0.184 local terms energy: -344.195893 where: bonds (distance) C4'-P energy: -54.227 bonds (distance) P-C4' energy: -57.803 flat angles C4'-P-C4' energy: -77.549 flat angles P-C4'-P energy: -49.766 tors. eta vs tors. theta energy: -104.852 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -1442.465246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.465246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.065246 (E_RNA) where: Base-Base interactions energy: -812.265 where: short stacking energy: -328.538 Base-Backbone interact. energy: -1.363 local terms energy: -371.436976 where: bonds (distance) C4'-P energy: -65.301 bonds (distance) P-C4' energy: -68.308 flat angles C4'-P-C4' energy: -80.004 flat angles P-C4'-P energy: -55.787 tors. eta vs tors. theta energy: -102.036 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -1377.871903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.871903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.071903 (E_RNA) where: Base-Base interactions energy: -796.784 where: short stacking energy: -332.652 Base-Backbone interact. energy: 0.847 local terms energy: -328.134399 where: bonds (distance) C4'-P energy: -58.376 bonds (distance) P-C4' energy: -59.815 flat angles C4'-P-C4' energy: -70.504 flat angles P-C4'-P energy: -44.646 tors. eta vs tors. theta energy: -94.793 Dist. restrs. and SS energy: -253.800 (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: 424 Temperature: 1.200000 Total energy: -1313.176590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.176590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.576590 (E_RNA) where: Base-Base interactions energy: -772.750 where: short stacking energy: -311.081 Base-Backbone interact. energy: -0.777 local terms energy: -284.050012 where: bonds (distance) C4'-P energy: -58.722 bonds (distance) P-C4' energy: -38.095 flat angles C4'-P-C4' energy: -64.755 flat angles P-C4'-P energy: -35.467 tors. eta vs tors. theta energy: -87.010 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -1330.097261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.097261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.097261 (E_RNA) where: Base-Base interactions energy: -758.276 where: short stacking energy: -298.525 Base-Backbone interact. energy: -2.187 local terms energy: -317.634179 where: bonds (distance) C4'-P energy: -63.621 bonds (distance) P-C4' energy: -59.026 flat angles C4'-P-C4' energy: -68.371 flat angles P-C4'-P energy: -43.101 tors. eta vs tors. theta energy: -83.514 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -1333.313724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.313724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.913724 (E_RNA) where: Base-Base interactions energy: -766.129 where: short stacking energy: -317.294 Base-Backbone interact. energy: -0.074 local terms energy: -309.710462 where: bonds (distance) C4'-P energy: -54.276 bonds (distance) P-C4' energy: -60.002 flat angles C4'-P-C4' energy: -64.436 flat angles P-C4'-P energy: -34.697 tors. eta vs tors. theta energy: -96.299 Dist. restrs. and SS energy: -257.400 (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: 424 Temperature: 1.350000 Total energy: -1275.135063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.135063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.335063 (E_RNA) where: Base-Base interactions energy: -716.798 where: short stacking energy: -284.782 Base-Backbone interact. energy: 0.602 local terms energy: -314.138799 where: bonds (distance) C4'-P energy: -56.756 bonds (distance) P-C4' energy: -63.588 flat angles C4'-P-C4' energy: -65.137 flat angles P-C4'-P energy: -36.860 tors. eta vs tors. theta energy: -91.798 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1514.568537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.568537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.368537 (E_RNA) where: Base-Base interactions energy: -879.681 where: short stacking energy: -370.889 Base-Backbone interact. energy: -0.106 local terms energy: -375.581464 where: bonds (distance) C4'-P energy: -70.035 bonds (distance) P-C4' energy: -64.205 flat angles C4'-P-C4' energy: -77.488 flat angles P-C4'-P energy: -54.564 tors. eta vs tors. theta energy: -109.290 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1502.520229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.520229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.320229 (E_RNA) where: Base-Base interactions energy: -871.340 where: short stacking energy: -383.956 Base-Backbone interact. energy: -1.217 local terms energy: -370.762289 where: bonds (distance) C4'-P energy: -61.027 bonds (distance) P-C4' energy: -76.062 flat angles C4'-P-C4' energy: -71.716 flat angles P-C4'-P energy: -49.053 tors. eta vs tors. theta energy: -112.904 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -1472.591861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.591861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.191861 (E_RNA) where: Base-Base interactions energy: -862.320 where: short stacking energy: -360.650 Base-Backbone interact. energy: -0.200 local terms energy: -352.671941 where: bonds (distance) C4'-P energy: -69.158 bonds (distance) P-C4' energy: -48.524 flat angles C4'-P-C4' energy: -75.437 flat angles P-C4'-P energy: -46.400 tors. eta vs tors. theta energy: -113.153 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -1450.108957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.108957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.708957 (E_RNA) where: Base-Base interactions energy: -849.672 where: short stacking energy: -347.848 Base-Backbone interact. energy: -1.015 local terms energy: -342.021206 where: bonds (distance) C4'-P energy: -62.164 bonds (distance) P-C4' energy: -64.024 flat angles C4'-P-C4' energy: -65.205 flat angles P-C4'-P energy: -52.207 tors. eta vs tors. theta energy: -98.421 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -1410.251345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.251345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.851345 (E_RNA) where: Base-Base interactions energy: -816.301 where: short stacking energy: -349.278 Base-Backbone interact. energy: -0.396 local terms energy: -336.154640 where: bonds (distance) C4'-P energy: -58.737 bonds (distance) P-C4' energy: -52.170 flat angles C4'-P-C4' energy: -74.104 flat angles P-C4'-P energy: -50.621 tors. eta vs tors. theta energy: -100.522 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -1390.948689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.948689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.148689 (E_RNA) where: Base-Base interactions energy: -801.315 where: short stacking energy: -325.172 Base-Backbone interact. energy: 3.523 local terms energy: -339.356630 where: bonds (distance) C4'-P energy: -60.586 bonds (distance) P-C4' energy: -62.529 flat angles C4'-P-C4' energy: -67.526 flat angles P-C4'-P energy: -47.939 tors. eta vs tors. theta energy: -100.777 Dist. restrs. and SS energy: -253.800 (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: 425 Temperature: 1.200000 Total energy: -1331.252014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.252014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.852014 (E_RNA) where: Base-Base interactions energy: -773.956 where: short stacking energy: -318.117 Base-Backbone interact. energy: -0.180 local terms energy: -299.716481 where: bonds (distance) C4'-P energy: -59.127 bonds (distance) P-C4' energy: -44.710 flat angles C4'-P-C4' energy: -59.108 flat angles P-C4'-P energy: -40.182 tors. eta vs tors. theta energy: -96.590 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -1287.585490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.585490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.385490 (E_RNA) where: Base-Base interactions energy: -739.438 where: short stacking energy: -292.539 Base-Backbone interact. energy: -3.017 local terms energy: -294.930909 where: bonds (distance) C4'-P energy: -54.213 bonds (distance) P-C4' energy: -49.218 flat angles C4'-P-C4' energy: -59.920 flat angles P-C4'-P energy: -47.731 tors. eta vs tors. theta energy: -83.849 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -1306.005694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.005694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.605694 (E_RNA) where: Base-Base interactions energy: -739.802 where: short stacking energy: -292.089 Base-Backbone interact. energy: -0.639 local terms energy: -317.165169 where: bonds (distance) C4'-P energy: -53.919 bonds (distance) P-C4' energy: -54.325 flat angles C4'-P-C4' energy: -73.028 flat angles P-C4'-P energy: -47.761 tors. eta vs tors. theta energy: -88.132 Dist. restrs. and SS energy: -248.400 (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: 425 Temperature: 1.350000 Total energy: -1256.708041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.708041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.508041 (E_RNA) where: Base-Base interactions energy: -703.649 where: short stacking energy: -269.177 Base-Backbone interact. energy: -0.403 local terms energy: -302.456415 where: bonds (distance) C4'-P energy: -57.985 bonds (distance) P-C4' energy: -54.945 flat angles C4'-P-C4' energy: -62.144 flat angles P-C4'-P energy: -49.574 tors. eta vs tors. theta energy: -77.807 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1509.155125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.155125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.555125 (E_RNA) where: Base-Base interactions energy: -868.668 where: short stacking energy: -364.812 Base-Backbone interact. energy: -0.048 local terms energy: -384.838527 where: bonds (distance) C4'-P energy: -72.156 bonds (distance) P-C4' energy: -64.731 flat angles C4'-P-C4' energy: -80.956 flat angles P-C4'-P energy: -52.975 tors. eta vs tors. theta energy: -114.019 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -1503.820792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.820792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.420792 (E_RNA) where: Base-Base interactions energy: -872.422 where: short stacking energy: -362.701 Base-Backbone interact. energy: -0.427 local terms energy: -373.572161 where: bonds (distance) C4'-P energy: -69.531 bonds (distance) P-C4' energy: -71.710 flat angles C4'-P-C4' energy: -77.461 flat angles P-C4'-P energy: -41.781 tors. eta vs tors. theta energy: -113.090 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -1468.161054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.161054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.961054 (E_RNA) where: Base-Base interactions energy: -866.445 where: short stacking energy: -350.565 Base-Backbone interact. energy: -0.583 local terms energy: -350.933678 where: bonds (distance) C4'-P energy: -57.576 bonds (distance) P-C4' energy: -60.964 flat angles C4'-P-C4' energy: -70.790 flat angles P-C4'-P energy: -58.140 tors. eta vs tors. theta energy: -103.464 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -1422.753216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.753216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.153216 (E_RNA) where: Base-Base interactions energy: -813.456 where: short stacking energy: -326.899 Base-Backbone interact. energy: -1.466 local terms energy: -352.231647 where: bonds (distance) C4'-P energy: -54.515 bonds (distance) P-C4' energy: -76.988 flat angles C4'-P-C4' energy: -69.263 flat angles P-C4'-P energy: -49.728 tors. eta vs tors. theta energy: -101.738 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -1410.732544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.732544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.732544 (E_RNA) where: Base-Base interactions energy: -831.450 where: short stacking energy: -346.637 Base-Backbone interact. energy: -0.884 local terms energy: -326.397897 where: bonds (distance) C4'-P energy: -66.812 bonds (distance) P-C4' energy: -55.118 flat angles C4'-P-C4' energy: -73.685 flat angles P-C4'-P energy: -35.272 tors. eta vs tors. theta energy: -95.510 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -1396.269028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.269028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.469028 (E_RNA) where: Base-Base interactions energy: -825.595 where: short stacking energy: -315.768 Base-Backbone interact. energy: -0.119 local terms energy: -316.755114 where: bonds (distance) C4'-P energy: -54.592 bonds (distance) P-C4' energy: -52.331 flat angles C4'-P-C4' energy: -70.034 flat angles P-C4'-P energy: -48.756 tors. eta vs tors. theta energy: -91.042 Dist. restrs. and SS energy: -253.800 (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: 426 Temperature: 1.200000 Total energy: -1307.249165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.249165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.449165 (E_RNA) where: Base-Base interactions energy: -739.136 where: short stacking energy: -288.836 Base-Backbone interact. energy: 1.259 local terms energy: -315.572198 where: bonds (distance) C4'-P energy: -54.945 bonds (distance) P-C4' energy: -62.834 flat angles C4'-P-C4' energy: -65.627 flat angles P-C4'-P energy: -46.411 tors. eta vs tors. theta energy: -85.756 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -1287.583129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.583129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.783129 (E_RNA) where: Base-Base interactions energy: -727.331 where: short stacking energy: -293.032 Base-Backbone interact. energy: -1.784 local terms energy: -313.667895 where: bonds (distance) C4'-P energy: -37.900 bonds (distance) P-C4' energy: -55.437 flat angles C4'-P-C4' energy: -70.766 flat angles P-C4'-P energy: -54.729 tors. eta vs tors. theta energy: -94.837 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -1295.022590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.022590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.022590 (E_RNA) where: Base-Base interactions energy: -726.508 where: short stacking energy: -284.546 Base-Backbone interact. energy: 0.331 local terms energy: -316.846102 where: bonds (distance) C4'-P energy: -52.809 bonds (distance) P-C4' energy: -60.561 flat angles C4'-P-C4' energy: -72.699 flat angles P-C4'-P energy: -41.200 tors. eta vs tors. theta energy: -89.577 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -1244.483911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.483911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.683911 (E_RNA) where: Base-Base interactions energy: -700.373 where: short stacking energy: -273.003 Base-Backbone interact. energy: -2.132 local terms energy: -288.179344 where: bonds (distance) C4'-P energy: -59.439 bonds (distance) P-C4' energy: -54.314 flat angles C4'-P-C4' energy: -60.952 flat angles P-C4'-P energy: -42.178 tors. eta vs tors. theta energy: -71.297 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1508.144639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.144639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.744639 (E_RNA) where: Base-Base interactions energy: -889.345 where: short stacking energy: -368.585 Base-Backbone interact. energy: -0.802 local terms energy: -360.597629 where: bonds (distance) C4'-P energy: -54.135 bonds (distance) P-C4' energy: -64.168 flat angles C4'-P-C4' energy: -78.213 flat angles P-C4'-P energy: -55.226 tors. eta vs tors. theta energy: -108.856 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -1503.864285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.864285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.664285 (E_RNA) where: Base-Base interactions energy: -881.365 where: short stacking energy: -370.247 Base-Backbone interact. energy: -1.424 local terms energy: -361.875477 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -60.035 flat angles C4'-P-C4' energy: -78.261 flat angles P-C4'-P energy: -45.330 tors. eta vs tors. theta energy: -110.240 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -1472.418529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.418529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.818529 (E_RNA) where: Base-Base interactions energy: -865.970 where: short stacking energy: -356.110 Base-Backbone interact. energy: -1.886 local terms energy: -348.962211 where: bonds (distance) C4'-P energy: -57.185 bonds (distance) P-C4' energy: -58.821 flat angles C4'-P-C4' energy: -76.975 flat angles P-C4'-P energy: -55.291 tors. eta vs tors. theta energy: -100.690 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -1430.406775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.406775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.006775 (E_RNA) where: Base-Base interactions energy: -819.229 where: short stacking energy: -319.777 Base-Backbone interact. energy: -3.582 local terms energy: -350.194946 where: bonds (distance) C4'-P energy: -65.637 bonds (distance) P-C4' energy: -72.036 flat angles C4'-P-C4' energy: -74.047 flat angles P-C4'-P energy: -45.607 tors. eta vs tors. theta energy: -92.868 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -1423.798933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.798933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.998933 (E_RNA) where: Base-Base interactions energy: -807.234 where: short stacking energy: -335.274 Base-Backbone interact. energy: -2.290 local terms energy: -360.475208 where: bonds (distance) C4'-P energy: -66.286 bonds (distance) P-C4' energy: -65.981 flat angles C4'-P-C4' energy: -74.709 flat angles P-C4'-P energy: -50.721 tors. eta vs tors. theta energy: -102.778 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -1376.154975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.154975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.554975 (E_RNA) where: Base-Base interactions energy: -790.845 where: short stacking energy: -330.244 Base-Backbone interact. energy: -0.935 local terms energy: -328.775578 where: bonds (distance) C4'-P energy: -65.108 bonds (distance) P-C4' energy: -60.956 flat angles C4'-P-C4' energy: -69.294 flat angles P-C4'-P energy: -44.938 tors. eta vs tors. theta energy: -88.480 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -1338.935664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.935664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.535664 (E_RNA) where: Base-Base interactions energy: -759.213 where: short stacking energy: -319.897 Base-Backbone interact. energy: -0.182 local terms energy: -322.140165 where: bonds (distance) C4'-P energy: -67.484 bonds (distance) P-C4' energy: -49.812 flat angles C4'-P-C4' energy: -66.373 flat angles P-C4'-P energy: -40.601 tors. eta vs tors. theta energy: -97.870 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -1307.443976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.443976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.443976 (E_RNA) where: Base-Base interactions energy: -748.331 where: short stacking energy: -313.801 Base-Backbone interact. energy: 0.208 local terms energy: -316.320530 where: bonds (distance) C4'-P energy: -55.574 bonds (distance) P-C4' energy: -65.493 flat angles C4'-P-C4' energy: -66.358 flat angles P-C4'-P energy: -34.359 tors. eta vs tors. theta energy: -94.536 Dist. restrs. and SS energy: -243.000 (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: 427 Temperature: 1.300000 Total energy: -1282.427343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.427343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.227343 (E_RNA) where: Base-Base interactions energy: -738.686 where: short stacking energy: -279.671 Base-Backbone interact. energy: -0.385 local terms energy: -293.156088 where: bonds (distance) C4'-P energy: -48.895 bonds (distance) P-C4' energy: -54.219 flat angles C4'-P-C4' energy: -67.358 flat angles P-C4'-P energy: -48.306 tors. eta vs tors. theta energy: -74.378 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -1247.977252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.977252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.777252 (E_RNA) where: Base-Base interactions energy: -713.659 where: short stacking energy: -283.652 Base-Backbone interact. energy: 3.326 local terms energy: -287.444754 where: bonds (distance) C4'-P energy: -46.374 bonds (distance) P-C4' energy: -55.610 flat angles C4'-P-C4' energy: -69.450 flat angles P-C4'-P energy: -39.376 tors. eta vs tors. theta energy: -76.635 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1520.085597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.085597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.685597 (E_RNA) where: Base-Base interactions energy: -887.959 where: short stacking energy: -371.996 Base-Backbone interact. energy: -0.761 local terms energy: -373.965819 where: bonds (distance) C4'-P energy: -55.865 bonds (distance) P-C4' energy: -60.618 flat angles C4'-P-C4' energy: -77.746 flat angles P-C4'-P energy: -58.525 tors. eta vs tors. theta energy: -121.211 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -1524.506093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.506093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.106093 (E_RNA) where: Base-Base interactions energy: -885.715 where: short stacking energy: -357.541 Base-Backbone interact. energy: -0.327 local terms energy: -381.063427 where: bonds (distance) C4'-P energy: -63.716 bonds (distance) P-C4' energy: -68.155 flat angles C4'-P-C4' energy: -84.174 flat angles P-C4'-P energy: -56.700 tors. eta vs tors. theta energy: -108.318 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -1504.046059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.046059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.846059 (E_RNA) where: Base-Base interactions energy: -880.130 where: short stacking energy: -365.846 Base-Backbone interact. energy: -2.792 local terms energy: -361.924512 where: bonds (distance) C4'-P energy: -49.340 bonds (distance) P-C4' energy: -65.835 flat angles C4'-P-C4' energy: -78.796 flat angles P-C4'-P energy: -57.324 tors. eta vs tors. theta energy: -110.629 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -1444.350888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.350888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.150888 (E_RNA) where: Base-Base interactions energy: -839.316 where: short stacking energy: -352.933 Base-Backbone interact. energy: -1.627 local terms energy: -344.207871 where: bonds (distance) C4'-P energy: -60.121 bonds (distance) P-C4' energy: -53.360 flat angles C4'-P-C4' energy: -80.033 flat angles P-C4'-P energy: -47.777 tors. eta vs tors. theta energy: -102.916 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -1357.754809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.754809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.154809 (E_RNA) where: Base-Base interactions energy: -777.271 where: short stacking energy: -311.567 Base-Backbone interact. energy: -0.893 local terms energy: -323.990973 where: bonds (distance) C4'-P energy: -60.251 bonds (distance) P-C4' energy: -47.188 flat angles C4'-P-C4' energy: -74.659 flat angles P-C4'-P energy: -46.312 tors. eta vs tors. theta energy: -95.581 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -1371.262299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.262299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.662299 (E_RNA) where: Base-Base interactions energy: -793.901 where: short stacking energy: -316.042 Base-Backbone interact. energy: -1.813 local terms energy: -319.948082 where: bonds (distance) C4'-P energy: -53.670 bonds (distance) P-C4' energy: -61.928 flat angles C4'-P-C4' energy: -66.626 flat angles P-C4'-P energy: -47.348 tors. eta vs tors. theta energy: -90.376 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -1338.059612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.059612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.459612 (E_RNA) where: Base-Base interactions energy: -773.835 where: short stacking energy: -309.855 Base-Backbone interact. energy: -0.585 local terms energy: -308.039048 where: bonds (distance) C4'-P energy: -60.151 bonds (distance) P-C4' energy: -46.170 flat angles C4'-P-C4' energy: -71.903 flat angles P-C4'-P energy: -43.305 tors. eta vs tors. theta energy: -86.509 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -1309.861955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.861955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.661955 (E_RNA) where: Base-Base interactions energy: -748.885 where: short stacking energy: -299.596 Base-Backbone interact. energy: -0.219 local terms energy: -310.558846 where: bonds (distance) C4'-P energy: -49.316 bonds (distance) P-C4' energy: -57.331 flat angles C4'-P-C4' energy: -71.193 flat angles P-C4'-P energy: -47.268 tors. eta vs tors. theta energy: -85.451 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -1265.545397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.545397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.945397 (E_RNA) where: Base-Base interactions energy: -728.672 where: short stacking energy: -296.093 Base-Backbone interact. energy: -0.151 local terms energy: -281.122893 where: bonds (distance) C4'-P energy: -47.655 bonds (distance) P-C4' energy: -46.387 flat angles C4'-P-C4' energy: -67.891 flat angles P-C4'-P energy: -33.083 tors. eta vs tors. theta energy: -86.107 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -1223.743484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.743484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.343484 (E_RNA) where: Base-Base interactions energy: -683.210 where: short stacking energy: -272.561 Base-Backbone interact. energy: -0.802 local terms energy: -291.331495 where: bonds (distance) C4'-P energy: -56.475 bonds (distance) P-C4' energy: -64.202 flat angles C4'-P-C4' energy: -59.552 flat angles P-C4'-P energy: -34.979 tors. eta vs tors. theta energy: -76.124 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -1507.878366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.878366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.878366 (E_RNA) where: Base-Base interactions energy: -874.366 where: short stacking energy: -370.225 Base-Backbone interact. energy: -1.556 local terms energy: -379.956690 where: bonds (distance) C4'-P energy: -68.853 bonds (distance) P-C4' energy: -63.787 flat angles C4'-P-C4' energy: -82.586 flat angles P-C4'-P energy: -52.245 tors. eta vs tors. theta energy: -112.486 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -1510.861526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.861526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.661526 (E_RNA) where: Base-Base interactions energy: -878.313 where: short stacking energy: -358.764 Base-Backbone interact. energy: -0.449 local terms energy: -372.900052 where: bonds (distance) C4'-P energy: -71.787 bonds (distance) P-C4' energy: -64.311 flat angles C4'-P-C4' energy: -72.857 flat angles P-C4'-P energy: -53.041 tors. eta vs tors. theta energy: -110.903 Dist. restrs. and SS energy: -259.200 (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: 7 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -1488.121658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.121658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.521658 (E_RNA) where: Base-Base interactions energy: -863.841 where: short stacking energy: -352.611 Base-Backbone interact. energy: -1.324 local terms energy: -367.356482 where: bonds (distance) C4'-P energy: -57.498 bonds (distance) P-C4' energy: -64.568 flat angles C4'-P-C4' energy: -81.252 flat angles P-C4'-P energy: -53.354 tors. eta vs tors. theta energy: -110.685 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -1445.704863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.704863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.504863 (E_RNA) where: Base-Base interactions energy: -838.095 where: short stacking energy: -342.056 Base-Backbone interact. energy: 4.943 local terms energy: -353.353076 where: bonds (distance) C4'-P energy: -59.729 bonds (distance) P-C4' energy: -56.011 flat angles C4'-P-C4' energy: -79.496 flat angles P-C4'-P energy: -52.136 tors. eta vs tors. theta energy: -105.981 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -1401.182085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.182085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.582085 (E_RNA) where: Base-Base interactions energy: -810.017 where: short stacking energy: -339.497 Base-Backbone interact. energy: -1.599 local terms energy: -333.965720 where: bonds (distance) C4'-P energy: -59.677 bonds (distance) P-C4' energy: -59.368 flat angles C4'-P-C4' energy: -67.800 flat angles P-C4'-P energy: -49.858 tors. eta vs tors. theta energy: -97.262 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -1380.205963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.205963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.605963 (E_RNA) where: Base-Base interactions energy: -797.653 where: short stacking energy: -331.717 Base-Backbone interact. energy: 1.385 local terms energy: -328.338005 where: bonds (distance) C4'-P energy: -63.290 bonds (distance) P-C4' energy: -49.870 flat angles C4'-P-C4' energy: -72.467 flat angles P-C4'-P energy: -43.869 tors. eta vs tors. theta energy: -98.842 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -1362.253040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.253040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.053040 (E_RNA) where: Base-Base interactions energy: -789.001 where: short stacking energy: -319.297 Base-Backbone interact. energy: -0.876 local terms energy: -322.176583 where: bonds (distance) C4'-P energy: -63.177 bonds (distance) P-C4' energy: -59.015 flat angles C4'-P-C4' energy: -63.288 flat angles P-C4'-P energy: -43.293 tors. eta vs tors. theta energy: -93.405 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -1312.809958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.809958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.009958 (E_RNA) where: Base-Base interactions energy: -732.596 where: short stacking energy: -296.055 Base-Backbone interact. energy: -2.467 local terms energy: -323.946908 where: bonds (distance) C4'-P energy: -59.562 bonds (distance) P-C4' energy: -60.079 flat angles C4'-P-C4' energy: -68.450 flat angles P-C4'-P energy: -48.652 tors. eta vs tors. theta energy: -87.205 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -1287.225840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.225840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.625840 (E_RNA) where: Base-Base interactions energy: -747.474 where: short stacking energy: -297.281 Base-Backbone interact. energy: -0.203 local terms energy: -283.948955 where: bonds (distance) C4'-P energy: -48.894 bonds (distance) P-C4' energy: -61.873 flat angles C4'-P-C4' energy: -55.182 flat angles P-C4'-P energy: -37.010 tors. eta vs tors. theta energy: -80.990 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -1245.719962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.719962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.119962 (E_RNA) where: Base-Base interactions energy: -707.381 where: short stacking energy: -287.392 Base-Backbone interact. energy: 0.254 local terms energy: -282.992316 where: bonds (distance) C4'-P energy: -61.225 bonds (distance) P-C4' energy: -49.223 flat angles C4'-P-C4' energy: -62.617 flat angles P-C4'-P energy: -32.629 tors. eta vs tors. theta energy: -77.298 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1511.149974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.149974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.549974 (E_RNA) where: Base-Base interactions energy: -880.839 where: short stacking energy: -357.247 Base-Backbone interact. energy: -1.412 local terms energy: -373.298623 where: bonds (distance) C4'-P energy: -73.571 bonds (distance) P-C4' energy: -66.579 flat angles C4'-P-C4' energy: -79.567 flat angles P-C4'-P energy: -45.576 tors. eta vs tors. theta energy: -108.006 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -1506.276255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.276255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.676255 (E_RNA) where: Base-Base interactions energy: -874.426 where: short stacking energy: -373.698 Base-Backbone interact. energy: 0.161 local terms energy: -376.410989 where: bonds (distance) C4'-P energy: -69.044 bonds (distance) P-C4' energy: -68.230 flat angles C4'-P-C4' energy: -71.499 flat angles P-C4'-P energy: -55.896 tors. eta vs tors. theta energy: -111.742 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -1485.475625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.475625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.675625 (E_RNA) where: Base-Base interactions energy: -848.855 where: short stacking energy: -352.030 Base-Backbone interact. energy: 0.261 local terms energy: -383.082039 where: bonds (distance) C4'-P energy: -74.662 bonds (distance) P-C4' energy: -67.910 flat angles C4'-P-C4' energy: -76.180 flat angles P-C4'-P energy: -52.316 tors. eta vs tors. theta energy: -112.014 Dist. restrs. and SS energy: -253.800 (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: 10 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -1404.974282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.974282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.174282 (E_RNA) where: Base-Base interactions energy: -804.686 where: short stacking energy: -326.766 Base-Backbone interact. energy: -1.566 local terms energy: -344.922657 where: bonds (distance) C4'-P energy: -58.319 bonds (distance) P-C4' energy: -68.172 flat angles C4'-P-C4' energy: -66.721 flat angles P-C4'-P energy: -48.437 tors. eta vs tors. theta energy: -103.274 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -1398.635969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.635969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.035969 (E_RNA) where: Base-Base interactions energy: -808.575 where: short stacking energy: -333.876 Base-Backbone interact. energy: 2.328 local terms energy: -336.789373 where: bonds (distance) C4'-P energy: -58.254 bonds (distance) P-C4' energy: -66.137 flat angles C4'-P-C4' energy: -74.362 flat angles P-C4'-P energy: -36.509 tors. eta vs tors. theta energy: -101.526 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -1360.312610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.312610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.512610 (E_RNA) where: Base-Base interactions energy: -793.358 where: short stacking energy: -317.432 Base-Backbone interact. energy: 2.146 local terms energy: -315.300355 where: bonds (distance) C4'-P energy: -62.769 bonds (distance) P-C4' energy: -55.409 flat angles C4'-P-C4' energy: -61.265 flat angles P-C4'-P energy: -41.814 tors. eta vs tors. theta energy: -94.043 Dist. restrs. and SS energy: -253.800 (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: 430 Temperature: 1.200000 Total energy: -1334.663580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.663580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.263580 (E_RNA) where: Base-Base interactions energy: -748.636 where: short stacking energy: -306.273 Base-Backbone interact. energy: -1.316 local terms energy: -327.311552 where: bonds (distance) C4'-P energy: -58.502 bonds (distance) P-C4' energy: -60.125 flat angles C4'-P-C4' energy: -57.642 flat angles P-C4'-P energy: -54.209 tors. eta vs tors. theta energy: -96.833 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -1318.425700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.425700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.625700 (E_RNA) where: Base-Base interactions energy: -752.419 where: short stacking energy: -316.184 Base-Backbone interact. energy: 0.684 local terms energy: -312.890809 where: bonds (distance) C4'-P energy: -53.202 bonds (distance) P-C4' energy: -56.897 flat angles C4'-P-C4' energy: -65.076 flat angles P-C4'-P energy: -43.305 tors. eta vs tors. theta energy: -94.412 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -1238.009906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.009906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.009906 (E_RNA) where: Base-Base interactions energy: -717.489 where: short stacking energy: -288.147 Base-Backbone interact. energy: -0.295 local terms energy: -268.226096 where: bonds (distance) C4'-P energy: -40.337 bonds (distance) P-C4' energy: -39.298 flat angles C4'-P-C4' energy: -66.054 flat angles P-C4'-P energy: -46.506 tors. eta vs tors. theta energy: -76.032 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -1260.131343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.131343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.931343 (E_RNA) where: Base-Base interactions energy: -720.688 where: short stacking energy: -280.272 Base-Backbone interact. energy: -0.170 local terms energy: -289.073622 where: bonds (distance) C4'-P energy: -54.925 bonds (distance) P-C4' energy: -53.981 flat angles C4'-P-C4' energy: -58.218 flat angles P-C4'-P energy: -43.301 tors. eta vs tors. theta energy: -78.647 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -1497.834761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.834761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.634761 (E_RNA) where: Base-Base interactions energy: -865.829 where: short stacking energy: -356.136 Base-Backbone interact. energy: -0.224 local terms energy: -372.581603 where: bonds (distance) C4'-P energy: -66.553 bonds (distance) P-C4' energy: -70.527 flat angles C4'-P-C4' energy: -75.048 flat angles P-C4'-P energy: -51.076 tors. eta vs tors. theta energy: -109.378 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -1502.690256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.690256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.290256 (E_RNA) where: Base-Base interactions energy: -875.981 where: short stacking energy: -354.360 Base-Backbone interact. energy: -1.998 local terms energy: -367.311660 where: bonds (distance) C4'-P energy: -65.550 bonds (distance) P-C4' energy: -64.232 flat angles C4'-P-C4' energy: -74.038 flat angles P-C4'-P energy: -51.541 tors. eta vs tors. theta energy: -111.951 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -1478.410984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.410984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.210984 (E_RNA) where: Base-Base interactions energy: -850.844 where: short stacking energy: -350.368 Base-Backbone interact. energy: -1.062 local terms energy: -367.304252 where: bonds (distance) C4'-P energy: -61.827 bonds (distance) P-C4' energy: -65.664 flat angles C4'-P-C4' energy: -76.895 flat angles P-C4'-P energy: -55.830 tors. eta vs tors. theta energy: -107.089 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -1413.788072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.788072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.788072 (E_RNA) where: Base-Base interactions energy: -815.550 where: short stacking energy: -335.494 Base-Backbone interact. energy: -0.782 local terms energy: -345.455972 where: bonds (distance) C4'-P energy: -62.202 bonds (distance) P-C4' energy: -68.297 flat angles C4'-P-C4' energy: -61.832 flat angles P-C4'-P energy: -45.139 tors. eta vs tors. theta energy: -107.986 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -1405.643786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.643786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.243786 (E_RNA) where: Base-Base interactions energy: -824.546 where: short stacking energy: -335.293 Base-Backbone interact. energy: 1.977 local terms energy: -334.675713 where: bonds (distance) C4'-P energy: -59.396 bonds (distance) P-C4' energy: -63.399 flat angles C4'-P-C4' energy: -66.247 flat angles P-C4'-P energy: -46.122 tors. eta vs tors. theta energy: -99.513 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -1349.004344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.004344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.404344 (E_RNA) where: Base-Base interactions energy: -785.989 where: short stacking energy: -324.253 Base-Backbone interact. energy: -1.119 local terms energy: -306.296548 where: bonds (distance) C4'-P energy: -54.142 bonds (distance) P-C4' energy: -47.528 flat angles C4'-P-C4' energy: -69.175 flat angles P-C4'-P energy: -37.247 tors. eta vs tors. theta energy: -98.204 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -1331.371092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.371092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.971092 (E_RNA) where: Base-Base interactions energy: -761.825 where: short stacking energy: -311.168 Base-Backbone interact. energy: -0.896 local terms energy: -320.250530 where: bonds (distance) C4'-P energy: -63.587 bonds (distance) P-C4' energy: -64.135 flat angles C4'-P-C4' energy: -57.563 flat angles P-C4'-P energy: -43.403 tors. eta vs tors. theta energy: -91.562 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -1290.691288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.691288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.491288 (E_RNA) where: Base-Base interactions energy: -733.270 where: short stacking energy: -301.243 Base-Backbone interact. energy: -0.372 local terms energy: -306.848442 where: bonds (distance) C4'-P energy: -49.475 bonds (distance) P-C4' energy: -54.904 flat angles C4'-P-C4' energy: -58.326 flat angles P-C4'-P energy: -50.839 tors. eta vs tors. theta energy: -93.304 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -1245.486915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.486915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.286915 (E_RNA) where: Base-Base interactions energy: -702.811 where: short stacking energy: -277.353 Base-Backbone interact. energy: -2.142 local terms energy: -290.333651 where: bonds (distance) C4'-P energy: -45.050 bonds (distance) P-C4' energy: -56.170 flat angles C4'-P-C4' energy: -65.860 flat angles P-C4'-P energy: -44.893 tors. eta vs tors. theta energy: -78.361 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -1213.973932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.973932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.773932 (E_RNA) where: Base-Base interactions energy: -695.986 where: short stacking energy: -276.462 Base-Backbone interact. energy: -1.188 local terms energy: -266.600138 where: bonds (distance) C4'-P energy: -52.678 bonds (distance) P-C4' energy: -41.867 flat angles C4'-P-C4' energy: -67.523 flat angles P-C4'-P energy: -34.977 tors. eta vs tors. theta energy: -69.555 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1497.872470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.872470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.672470 (E_RNA) where: Base-Base interactions energy: -873.838 where: short stacking energy: -347.940 Base-Backbone interact. energy: -0.638 local terms energy: -364.196240 where: bonds (distance) C4'-P energy: -70.043 bonds (distance) P-C4' energy: -63.076 flat angles C4'-P-C4' energy: -73.757 flat angles P-C4'-P energy: -51.848 tors. eta vs tors. theta energy: -105.471 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -1497.910594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.910594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.110594 (E_RNA) where: Base-Base interactions energy: -857.958 where: short stacking energy: -352.302 Base-Backbone interact. energy: -1.694 local terms energy: -384.458164 where: bonds (distance) C4'-P energy: -68.816 bonds (distance) P-C4' energy: -70.607 flat angles C4'-P-C4' energy: -77.170 flat angles P-C4'-P energy: -55.798 tors. eta vs tors. theta energy: -112.067 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -1470.731221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.731221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.731221 (E_RNA) where: Base-Base interactions energy: -843.536 where: short stacking energy: -347.358 Base-Backbone interact. energy: -0.659 local terms energy: -374.535535 where: bonds (distance) C4'-P energy: -68.413 bonds (distance) P-C4' energy: -69.206 flat angles C4'-P-C4' energy: -77.739 flat angles P-C4'-P energy: -53.364 tors. eta vs tors. theta energy: -105.814 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -1427.877286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.877286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.477286 (E_RNA) where: Base-Base interactions energy: -810.411 where: short stacking energy: -328.698 Base-Backbone interact. energy: 0.134 local terms energy: -360.200887 where: bonds (distance) C4'-P energy: -66.677 bonds (distance) P-C4' energy: -72.414 flat angles C4'-P-C4' energy: -72.418 flat angles P-C4'-P energy: -48.604 tors. eta vs tors. theta energy: -100.088 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -1422.714978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.714978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.314978 (E_RNA) where: Base-Base interactions energy: -808.116 where: short stacking energy: -339.064 Base-Backbone interact. energy: -0.353 local terms energy: -356.846819 where: bonds (distance) C4'-P energy: -61.131 bonds (distance) P-C4' energy: -67.278 flat angles C4'-P-C4' energy: -78.518 flat angles P-C4'-P energy: -45.740 tors. eta vs tors. theta energy: -104.180 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -1359.816196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.816196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.216196 (E_RNA) where: Base-Base interactions energy: -780.388 where: short stacking energy: -329.031 Base-Backbone interact. energy: -0.020 local terms energy: -323.808370 where: bonds (distance) C4'-P energy: -45.849 bonds (distance) P-C4' energy: -61.225 flat angles C4'-P-C4' energy: -69.765 flat angles P-C4'-P energy: -48.533 tors. eta vs tors. theta energy: -98.435 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -1348.856822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.856822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.456822 (E_RNA) where: Base-Base interactions energy: -747.890 where: short stacking energy: -306.716 Base-Backbone interact. energy: 0.500 local terms energy: -344.067539 where: bonds (distance) C4'-P energy: -67.124 bonds (distance) P-C4' energy: -63.105 flat angles C4'-P-C4' energy: -74.466 flat angles P-C4'-P energy: -44.069 tors. eta vs tors. theta energy: -95.303 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -1331.139210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.139210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.139210 (E_RNA) where: Base-Base interactions energy: -752.308 where: short stacking energy: -304.237 Base-Backbone interact. energy: -1.048 local terms energy: -325.783682 where: bonds (distance) C4'-P energy: -61.170 bonds (distance) P-C4' energy: -59.920 flat angles C4'-P-C4' energy: -67.677 flat angles P-C4'-P energy: -44.491 tors. eta vs tors. theta energy: -92.525 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -1265.346721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.346721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.546721 (E_RNA) where: Base-Base interactions energy: -717.394 where: short stacking energy: -282.475 Base-Backbone interact. energy: -0.542 local terms energy: -302.610613 where: bonds (distance) C4'-P energy: -63.821 bonds (distance) P-C4' energy: -53.264 flat angles C4'-P-C4' energy: -65.535 flat angles P-C4'-P energy: -38.379 tors. eta vs tors. theta energy: -81.611 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -1204.241471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.241471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.041471 (E_RNA) where: Base-Base interactions energy: -696.271 where: short stacking energy: -269.096 Base-Backbone interact. energy: 0.562 local terms energy: -267.332798 where: bonds (distance) C4'-P energy: -44.456 bonds (distance) P-C4' energy: -59.402 flat angles C4'-P-C4' energy: -53.679 flat angles P-C4'-P energy: -36.258 tors. eta vs tors. theta energy: -73.538 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1528.236631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.236631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.836631 (E_RNA) where: Base-Base interactions energy: -889.764 where: short stacking energy: -367.441 Base-Backbone interact. energy: -1.370 local terms energy: -379.702562 where: bonds (distance) C4'-P energy: -76.364 bonds (distance) P-C4' energy: -70.227 flat angles C4'-P-C4' energy: -74.681 flat angles P-C4'-P energy: -55.116 tors. eta vs tors. theta energy: -103.315 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -1493.032551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.032551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.232551 (E_RNA) where: Base-Base interactions energy: -886.291 where: short stacking energy: -360.947 Base-Backbone interact. energy: -0.399 local terms energy: -352.542606 where: bonds (distance) C4'-P energy: -60.238 bonds (distance) P-C4' energy: -65.682 flat angles C4'-P-C4' energy: -66.812 flat angles P-C4'-P energy: -44.807 tors. eta vs tors. theta energy: -115.004 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -1459.273328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.273328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.473328 (E_RNA) where: Base-Base interactions energy: -846.493 where: short stacking energy: -353.029 Base-Backbone interact. energy: 1.157 local terms energy: -360.137881 where: bonds (distance) C4'-P energy: -63.685 bonds (distance) P-C4' energy: -60.049 flat angles C4'-P-C4' energy: -77.023 flat angles P-C4'-P energy: -49.887 tors. eta vs tors. theta energy: -109.493 Dist. restrs. and SS energy: -253.800 (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: 10 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -1443.036426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.036426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.236426 (E_RNA) where: Base-Base interactions energy: -821.712 where: short stacking energy: -348.454 Base-Backbone interact. energy: 1.857 local terms energy: -369.382149 where: bonds (distance) C4'-P energy: -64.534 bonds (distance) P-C4' energy: -72.885 flat angles C4'-P-C4' energy: -76.150 flat angles P-C4'-P energy: -57.409 tors. eta vs tors. theta energy: -98.404 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -1420.510371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.510371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.510371 (E_RNA) where: Base-Base interactions energy: -824.039 where: short stacking energy: -339.034 Base-Backbone interact. energy: -1.737 local terms energy: -342.734222 where: bonds (distance) C4'-P energy: -61.065 bonds (distance) P-C4' energy: -64.623 flat angles C4'-P-C4' energy: -66.022 flat angles P-C4'-P energy: -49.264 tors. eta vs tors. theta energy: -101.760 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -1364.745160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.745160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.145160 (E_RNA) where: Base-Base interactions energy: -782.844 where: short stacking energy: -317.162 Base-Backbone interact. energy: -1.400 local terms energy: -324.900786 where: bonds (distance) C4'-P energy: -60.419 bonds (distance) P-C4' energy: -54.315 flat angles C4'-P-C4' energy: -77.348 flat angles P-C4'-P energy: -39.058 tors. eta vs tors. theta energy: -93.762 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -1321.804210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.804210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.604210 (E_RNA) where: Base-Base interactions energy: -744.981 where: short stacking energy: -309.063 Base-Backbone interact. energy: 0.025 local terms energy: -326.648650 where: bonds (distance) C4'-P energy: -57.883 bonds (distance) P-C4' energy: -62.034 flat angles C4'-P-C4' energy: -70.157 flat angles P-C4'-P energy: -51.025 tors. eta vs tors. theta energy: -85.550 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -1314.028757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.028757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.228757 (E_RNA) where: Base-Base interactions energy: -754.519 where: short stacking energy: -312.643 Base-Backbone interact. energy: 1.435 local terms energy: -307.144788 where: bonds (distance) C4'-P energy: -57.884 bonds (distance) P-C4' energy: -60.738 flat angles C4'-P-C4' energy: -60.063 flat angles P-C4'-P energy: -37.196 tors. eta vs tors. theta energy: -91.263 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -1249.217963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.217963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.417963 (E_RNA) where: Base-Base interactions energy: -729.187 where: short stacking energy: -292.573 Base-Backbone interact. energy: 2.698 local terms energy: -268.929408 where: bonds (distance) C4'-P energy: -39.283 bonds (distance) P-C4' energy: -53.239 flat angles C4'-P-C4' energy: -59.083 flat angles P-C4'-P energy: -38.283 tors. eta vs tors. theta energy: -79.041 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -1191.232135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.232135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.232135 (E_RNA) where: Base-Base interactions energy: -661.886 where: short stacking energy: -241.780 Base-Backbone interact. energy: -0.628 local terms energy: -276.718603 where: bonds (distance) C4'-P energy: -57.396 bonds (distance) P-C4' energy: -65.208 flat angles C4'-P-C4' energy: -54.359 flat angles P-C4'-P energy: -38.770 tors. eta vs tors. theta energy: -60.985 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1536.257705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.257705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.057705 (E_RNA) where: Base-Base interactions energy: -904.605 where: short stacking energy: -362.681 Base-Backbone interact. energy: 0.186 local terms energy: -372.638477 where: bonds (distance) C4'-P energy: -64.899 bonds (distance) P-C4' energy: -66.830 flat angles C4'-P-C4' energy: -80.717 flat angles P-C4'-P energy: -51.924 tors. eta vs tors. theta energy: -108.269 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -1495.221458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.221458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.021458 (E_RNA) where: Base-Base interactions energy: -868.494 where: short stacking energy: -357.803 Base-Backbone interact. energy: -0.157 local terms energy: -367.370596 where: bonds (distance) C4'-P energy: -66.694 bonds (distance) P-C4' energy: -66.254 flat angles C4'-P-C4' energy: -71.291 flat angles P-C4'-P energy: -56.992 tors. eta vs tors. theta energy: -106.140 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -1454.016700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.016700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.816700 (E_RNA) where: Base-Base interactions energy: -829.832 where: short stacking energy: -352.372 Base-Backbone interact. energy: -1.568 local terms energy: -363.416468 where: bonds (distance) C4'-P energy: -68.519 bonds (distance) P-C4' energy: -59.337 flat angles C4'-P-C4' energy: -81.804 flat angles P-C4'-P energy: -53.611 tors. eta vs tors. theta energy: -100.145 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -1461.535167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.535167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.535167 (E_RNA) where: Base-Base interactions energy: -843.486 where: short stacking energy: -342.302 Base-Backbone interact. energy: -0.376 local terms energy: -365.673207 where: bonds (distance) C4'-P energy: -64.589 bonds (distance) P-C4' energy: -64.816 flat angles C4'-P-C4' energy: -72.783 flat angles P-C4'-P energy: -50.335 tors. eta vs tors. theta energy: -113.150 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -1388.817534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.817534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.617534 (E_RNA) where: Base-Base interactions energy: -783.375 where: short stacking energy: -317.059 Base-Backbone interact. energy: -1.601 local terms energy: -344.640676 where: bonds (distance) C4'-P energy: -76.817 bonds (distance) P-C4' energy: -58.694 flat angles C4'-P-C4' energy: -70.671 flat angles P-C4'-P energy: -44.856 tors. eta vs tors. theta energy: -93.602 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -1352.072919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.072919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.272919 (E_RNA) where: Base-Base interactions energy: -751.932 where: short stacking energy: -304.887 Base-Backbone interact. energy: -0.415 local terms energy: -345.926391 where: bonds (distance) C4'-P energy: -63.996 bonds (distance) P-C4' energy: -65.990 flat angles C4'-P-C4' energy: -72.269 flat angles P-C4'-P energy: -44.686 tors. eta vs tors. theta energy: -98.986 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -1334.220239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.220239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.620239 (E_RNA) where: Base-Base interactions energy: -767.119 where: short stacking energy: -325.920 Base-Backbone interact. energy: -0.374 local terms energy: -311.126667 where: bonds (distance) C4'-P energy: -57.455 bonds (distance) P-C4' energy: -57.878 flat angles C4'-P-C4' energy: -61.272 flat angles P-C4'-P energy: -43.842 tors. eta vs tors. theta energy: -90.680 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -1302.478324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.478324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.478324 (E_RNA) where: Base-Base interactions energy: -730.668 where: short stacking energy: -302.873 Base-Backbone interact. energy: 1.688 local terms energy: -321.498003 where: bonds (distance) C4'-P energy: -57.471 bonds (distance) P-C4' energy: -59.373 flat angles C4'-P-C4' energy: -69.056 flat angles P-C4'-P energy: -44.820 tors. eta vs tors. theta energy: -90.778 Dist. restrs. and SS energy: -252.000 (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: 434 Temperature: 1.300000 Total energy: -1231.463084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.463084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.863084 (E_RNA) where: Base-Base interactions energy: -707.230 where: short stacking energy: -277.343 Base-Backbone interact. energy: 0.239 local terms energy: -277.871768 where: bonds (distance) C4'-P energy: -50.095 bonds (distance) P-C4' energy: -56.879 flat angles C4'-P-C4' energy: -57.391 flat angles P-C4'-P energy: -44.054 tors. eta vs tors. theta energy: -69.453 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -1253.982348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.982348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.582348 (E_RNA) where: Base-Base interactions energy: -727.991 where: short stacking energy: -292.255 Base-Backbone interact. energy: -0.704 local terms energy: -276.887605 where: bonds (distance) C4'-P energy: -44.872 bonds (distance) P-C4' energy: -46.948 flat angles C4'-P-C4' energy: -64.271 flat angles P-C4'-P energy: -36.089 tors. eta vs tors. theta energy: -84.707 Dist. restrs. and SS energy: -248.400 (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: 3 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1535.228944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.228944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.028944 (E_RNA) where: Base-Base interactions energy: -900.139 where: short stacking energy: -360.185 Base-Backbone interact. energy: 3.045 local terms energy: -378.935614 where: bonds (distance) C4'-P energy: -68.653 bonds (distance) P-C4' energy: -66.965 flat angles C4'-P-C4' energy: -81.920 flat angles P-C4'-P energy: -46.605 tors. eta vs tors. theta energy: -114.793 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1491.027680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.027680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.627680 (E_RNA) where: Base-Base interactions energy: -873.953 where: short stacking energy: -359.413 Base-Backbone interact. energy: -1.669 local terms energy: -358.004864 where: bonds (distance) C4'-P energy: -69.678 bonds (distance) P-C4' energy: -70.782 flat angles C4'-P-C4' energy: -67.733 flat angles P-C4'-P energy: -45.526 tors. eta vs tors. theta energy: -104.286 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -1467.245509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.245509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.245509 (E_RNA) where: Base-Base interactions energy: -854.959 where: short stacking energy: -360.774 Base-Backbone interact. energy: 1.063 local terms energy: -361.349567 where: bonds (distance) C4'-P energy: -66.656 bonds (distance) P-C4' energy: -63.510 flat angles C4'-P-C4' energy: -73.695 flat angles P-C4'-P energy: -55.435 tors. eta vs tors. theta energy: -102.055 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -1445.170842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.170842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.370842 (E_RNA) where: Base-Base interactions energy: -840.325 where: short stacking energy: -357.330 Base-Backbone interact. energy: -0.482 local terms energy: -350.563672 where: bonds (distance) C4'-P energy: -65.187 bonds (distance) P-C4' energy: -58.248 flat angles C4'-P-C4' energy: -75.702 flat angles P-C4'-P energy: -47.762 tors. eta vs tors. theta energy: -103.664 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -1425.476190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.476190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.876190 (E_RNA) where: Base-Base interactions energy: -818.393 where: short stacking energy: -342.550 Base-Backbone interact. energy: -2.786 local terms energy: -348.697132 where: bonds (distance) C4'-P energy: -63.828 bonds (distance) P-C4' energy: -58.227 flat angles C4'-P-C4' energy: -77.242 flat angles P-C4'-P energy: -46.826 tors. eta vs tors. theta energy: -102.573 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -1381.153500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.153500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.753500 (E_RNA) where: Base-Base interactions energy: -797.868 where: short stacking energy: -343.778 Base-Backbone interact. energy: 2.369 local terms energy: -328.254431 where: bonds (distance) C4'-P energy: -61.172 bonds (distance) P-C4' energy: -60.781 flat angles C4'-P-C4' energy: -68.147 flat angles P-C4'-P energy: -41.618 tors. eta vs tors. theta energy: -96.536 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -1351.785805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.785805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.385805 (E_RNA) where: Base-Base interactions energy: -774.020 where: short stacking energy: -315.263 Base-Backbone interact. energy: -1.717 local terms energy: -318.648754 where: bonds (distance) C4'-P energy: -46.832 bonds (distance) P-C4' energy: -48.893 flat angles C4'-P-C4' energy: -74.652 flat angles P-C4'-P energy: -42.060 tors. eta vs tors. theta energy: -106.213 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -1296.888498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.888498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.488498 (E_RNA) where: Base-Base interactions energy: -734.769 where: short stacking energy: -300.943 Base-Backbone interact. energy: -3.536 local terms energy: -301.183987 where: bonds (distance) C4'-P energy: -43.429 bonds (distance) P-C4' energy: -69.659 flat angles C4'-P-C4' energy: -68.316 flat angles P-C4'-P energy: -47.548 tors. eta vs tors. theta energy: -72.232 Dist. restrs. and SS energy: -257.400 (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: 435 Temperature: 1.300000 Total energy: -1235.274558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.274558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.274558 (E_RNA) where: Base-Base interactions energy: -707.119 where: short stacking energy: -282.296 Base-Backbone interact. energy: 1.088 local terms energy: -277.242964 where: bonds (distance) C4'-P energy: -62.228 bonds (distance) P-C4' energy: -56.183 flat angles C4'-P-C4' energy: -56.006 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -80.345 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -1243.203757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.203757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.603757 (E_RNA) where: Base-Base interactions energy: -684.520 where: short stacking energy: -259.844 Base-Backbone interact. energy: -1.818 local terms energy: -301.266122 where: bonds (distance) C4'-P energy: -64.763 bonds (distance) P-C4' energy: -64.900 flat angles C4'-P-C4' energy: -48.556 flat angles P-C4'-P energy: -43.362 tors. eta vs tors. theta energy: -79.685 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1543.023067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.023067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.623067 (E_RNA) where: Base-Base interactions energy: -894.276 where: short stacking energy: -385.512 Base-Backbone interact. energy: 0.457 local terms energy: -391.804370 where: bonds (distance) C4'-P energy: -72.768 bonds (distance) P-C4' energy: -69.390 flat angles C4'-P-C4' energy: -78.847 flat angles P-C4'-P energy: -54.261 tors. eta vs tors. theta energy: -116.538 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -1496.739207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.739207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.939207 (E_RNA) where: Base-Base interactions energy: -877.813 where: short stacking energy: -367.917 Base-Backbone interact. energy: -0.547 local terms energy: -364.578485 where: bonds (distance) C4'-P energy: -59.262 bonds (distance) P-C4' energy: -65.096 flat angles C4'-P-C4' energy: -84.885 flat angles P-C4'-P energy: -47.745 tors. eta vs tors. theta energy: -107.591 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -1454.051217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.051217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.651217 (E_RNA) where: Base-Base interactions energy: -824.896 where: short stacking energy: -333.845 Base-Backbone interact. energy: -0.060 local terms energy: -371.696036 where: bonds (distance) C4'-P energy: -75.117 bonds (distance) P-C4' energy: -61.743 flat angles C4'-P-C4' energy: -78.095 flat angles P-C4'-P energy: -55.198 tors. eta vs tors. theta energy: -101.543 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -1442.622481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.622481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.822481 (E_RNA) where: Base-Base interactions energy: -851.428 where: short stacking energy: -334.505 Base-Backbone interact. energy: -0.613 local terms energy: -336.781469 where: bonds (distance) C4'-P energy: -66.105 bonds (distance) P-C4' energy: -60.763 flat angles C4'-P-C4' energy: -70.207 flat angles P-C4'-P energy: -41.725 tors. eta vs tors. theta energy: -97.981 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -1408.949665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.949665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.349665 (E_RNA) where: Base-Base interactions energy: -807.049 where: short stacking energy: -338.738 Base-Backbone interact. energy: -0.064 local terms energy: -346.236001 where: bonds (distance) C4'-P energy: -61.120 bonds (distance) P-C4' energy: -63.924 flat angles C4'-P-C4' energy: -79.766 flat angles P-C4'-P energy: -48.277 tors. eta vs tors. theta energy: -93.148 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -1372.356671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.356671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.756671 (E_RNA) where: Base-Base interactions energy: -783.144 where: short stacking energy: -325.894 Base-Backbone interact. energy: -0.598 local terms energy: -342.015037 where: bonds (distance) C4'-P energy: -73.890 bonds (distance) P-C4' energy: -51.499 flat angles C4'-P-C4' energy: -73.054 flat angles P-C4'-P energy: -44.895 tors. eta vs tors. theta energy: -98.677 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -1343.590675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.590675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.990675 (E_RNA) where: Base-Base interactions energy: -767.279 where: short stacking energy: -312.521 Base-Backbone interact. energy: -0.270 local terms energy: -320.441826 where: bonds (distance) C4'-P energy: -66.747 bonds (distance) P-C4' energy: -49.833 flat angles C4'-P-C4' energy: -71.506 flat angles P-C4'-P energy: -38.921 tors. eta vs tors. theta energy: -93.435 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -1308.277510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.277510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.077510 (E_RNA) where: Base-Base interactions energy: -744.103 where: short stacking energy: -304.203 Base-Backbone interact. energy: 1.840 local terms energy: -315.813970 where: bonds (distance) C4'-P energy: -54.610 bonds (distance) P-C4' energy: -62.150 flat angles C4'-P-C4' energy: -66.198 flat angles P-C4'-P energy: -42.321 tors. eta vs tors. theta energy: -90.536 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -1272.501568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.501568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.501568 (E_RNA) where: Base-Base interactions energy: -698.601 where: short stacking energy: -274.953 Base-Backbone interact. energy: -2.353 local terms energy: -319.547381 where: bonds (distance) C4'-P energy: -64.701 bonds (distance) P-C4' energy: -65.408 flat angles C4'-P-C4' energy: -58.332 flat angles P-C4'-P energy: -45.987 tors. eta vs tors. theta energy: -85.118 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -1219.788208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.788208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.188208 (E_RNA) where: Base-Base interactions energy: -710.280 where: short stacking energy: -279.184 Base-Backbone interact. energy: 0.198 local terms energy: -263.105887 where: bonds (distance) C4'-P energy: -50.622 bonds (distance) P-C4' energy: -47.166 flat angles C4'-P-C4' energy: -53.900 flat angles P-C4'-P energy: -39.007 tors. eta vs tors. theta energy: -72.411 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1529.700470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.700470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.100470 (E_RNA) where: Base-Base interactions energy: -902.007 where: short stacking energy: -370.494 Base-Backbone interact. energy: 2.149 local terms energy: -374.242935 where: bonds (distance) C4'-P energy: -64.757 bonds (distance) P-C4' energy: -57.351 flat angles C4'-P-C4' energy: -82.590 flat angles P-C4'-P energy: -57.911 tors. eta vs tors. theta energy: -111.634 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -1481.996585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.996585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.396585 (E_RNA) where: Base-Base interactions energy: -867.817 where: short stacking energy: -354.335 Base-Backbone interact. energy: -0.838 local terms energy: -357.741846 where: bonds (distance) C4'-P energy: -65.051 bonds (distance) P-C4' energy: -58.282 flat angles C4'-P-C4' energy: -78.350 flat angles P-C4'-P energy: -54.754 tors. eta vs tors. theta energy: -101.304 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -1481.201510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.201510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.401510 (E_RNA) where: Base-Base interactions energy: -842.477 where: short stacking energy: -353.614 Base-Backbone interact. energy: -0.126 local terms energy: -384.799028 where: bonds (distance) C4'-P energy: -75.223 bonds (distance) P-C4' energy: -62.297 flat angles C4'-P-C4' energy: -78.436 flat angles P-C4'-P energy: -56.694 tors. eta vs tors. theta energy: -112.148 Dist. restrs. and SS energy: -253.800 (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: 437 Temperature: 1.050000 Total energy: -1415.091858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.091858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.891858 (E_RNA) where: Base-Base interactions energy: -812.534 where: short stacking energy: -336.531 Base-Backbone interact. energy: -2.528 local terms energy: -340.829395 where: bonds (distance) C4'-P energy: -60.347 bonds (distance) P-C4' energy: -56.868 flat angles C4'-P-C4' energy: -71.965 flat angles P-C4'-P energy: -53.441 tors. eta vs tors. theta energy: -98.209 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -1419.992392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.992392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.392392 (E_RNA) where: Base-Base interactions energy: -828.124 where: short stacking energy: -343.186 Base-Backbone interact. energy: -0.281 local terms energy: -335.987712 where: bonds (distance) C4'-P energy: -58.024 bonds (distance) P-C4' energy: -52.435 flat angles C4'-P-C4' energy: -71.549 flat angles P-C4'-P energy: -49.975 tors. eta vs tors. theta energy: -104.004 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -1388.314059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.314059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.514059 (E_RNA) where: Base-Base interactions energy: -807.338 where: short stacking energy: -326.581 Base-Backbone interact. energy: -0.231 local terms energy: -326.944997 where: bonds (distance) C4'-P energy: -52.187 bonds (distance) P-C4' energy: -60.669 flat angles C4'-P-C4' energy: -65.784 flat angles P-C4'-P energy: -49.593 tors. eta vs tors. theta energy: -98.711 Dist. restrs. and SS energy: -253.800 (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: 437 Temperature: 1.200000 Total energy: -1365.797881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.797881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.997881 (E_RNA) where: Base-Base interactions energy: -784.592 where: short stacking energy: -324.692 Base-Backbone interact. energy: -1.461 local terms energy: -325.944375 where: bonds (distance) C4'-P energy: -60.494 bonds (distance) P-C4' energy: -60.534 flat angles C4'-P-C4' energy: -63.974 flat angles P-C4'-P energy: -37.735 tors. eta vs tors. theta energy: -103.208 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -1262.181131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.181131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.981131 (E_RNA) where: Base-Base interactions energy: -693.224 where: short stacking energy: -258.304 Base-Backbone interact. energy: -0.284 local terms energy: -318.472682 where: bonds (distance) C4'-P energy: -68.345 bonds (distance) P-C4' energy: -61.802 flat angles C4'-P-C4' energy: -68.830 flat angles P-C4'-P energy: -44.153 tors. eta vs tors. theta energy: -75.342 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -1271.849051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.849051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.649051 (E_RNA) where: Base-Base interactions energy: -741.229 where: short stacking energy: -292.306 Base-Backbone interact. energy: -1.591 local terms energy: -278.828494 where: bonds (distance) C4'-P energy: -55.556 bonds (distance) P-C4' energy: -55.306 flat angles C4'-P-C4' energy: -57.648 flat angles P-C4'-P energy: -36.318 tors. eta vs tors. theta energy: -74.000 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -1224.656568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.656568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.856568 (E_RNA) where: Base-Base interactions energy: -700.678 where: short stacking energy: -272.319 Base-Backbone interact. energy: -0.888 local terms energy: -269.290251 where: bonds (distance) C4'-P energy: -48.469 bonds (distance) P-C4' energy: -57.119 flat angles C4'-P-C4' energy: -55.633 flat angles P-C4'-P energy: -39.194 tors. eta vs tors. theta energy: -68.876 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1530.376256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.376256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.176256 (E_RNA) where: Base-Base interactions energy: -895.236 where: short stacking energy: -372.107 Base-Backbone interact. energy: -0.371 local terms energy: -375.569183 where: bonds (distance) C4'-P energy: -66.854 bonds (distance) P-C4' energy: -69.009 flat angles C4'-P-C4' energy: -82.385 flat angles P-C4'-P energy: -48.280 tors. eta vs tors. theta energy: -109.041 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -1485.480457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.480457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.080457 (E_RNA) where: Base-Base interactions energy: -854.844 where: short stacking energy: -365.132 Base-Backbone interact. energy: -0.876 local terms energy: -372.360714 where: bonds (distance) C4'-P energy: -61.096 bonds (distance) P-C4' energy: -68.804 flat angles C4'-P-C4' energy: -77.589 flat angles P-C4'-P energy: -59.248 tors. eta vs tors. theta energy: -105.624 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -1451.842213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.842213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.442213 (E_RNA) where: Base-Base interactions energy: -828.350 where: short stacking energy: -353.542 Base-Backbone interact. energy: -0.604 local terms energy: -365.487762 where: bonds (distance) C4'-P energy: -71.715 bonds (distance) P-C4' energy: -63.813 flat angles C4'-P-C4' energy: -75.157 flat angles P-C4'-P energy: -51.077 tors. eta vs tors. theta energy: -103.725 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -1438.749069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.749069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.549069 (E_RNA) where: Base-Base interactions energy: -845.654 where: short stacking energy: -351.861 Base-Backbone interact. energy: -0.547 local terms energy: -333.347560 where: bonds (distance) C4'-P energy: -51.291 bonds (distance) P-C4' energy: -63.942 flat angles C4'-P-C4' energy: -69.132 flat angles P-C4'-P energy: -43.922 tors. eta vs tors. theta energy: -105.062 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -1428.439749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.439749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.039749 (E_RNA) where: Base-Base interactions energy: -825.294 where: short stacking energy: -331.384 Base-Backbone interact. energy: -0.497 local terms energy: -345.248841 where: bonds (distance) C4'-P energy: -60.652 bonds (distance) P-C4' energy: -54.318 flat angles C4'-P-C4' energy: -77.057 flat angles P-C4'-P energy: -50.168 tors. eta vs tors. theta energy: -103.053 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -1384.466380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.466380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.866380 (E_RNA) where: Base-Base interactions energy: -794.485 where: short stacking energy: -324.831 Base-Backbone interact. energy: -0.874 local terms energy: -333.507584 where: bonds (distance) C4'-P energy: -61.766 bonds (distance) P-C4' energy: -56.423 flat angles C4'-P-C4' energy: -71.648 flat angles P-C4'-P energy: -47.866 tors. eta vs tors. theta energy: -95.805 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -1367.199289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.199289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.799289 (E_RNA) where: Base-Base interactions energy: -784.839 where: short stacking energy: -318.438 Base-Backbone interact. energy: -1.487 local terms energy: -323.473956 where: bonds (distance) C4'-P energy: -56.119 bonds (distance) P-C4' energy: -63.510 flat angles C4'-P-C4' energy: -66.629 flat angles P-C4'-P energy: -40.056 tors. eta vs tors. theta energy: -97.160 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -1307.809142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.809142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.209142 (E_RNA) where: Base-Base interactions energy: -753.954 where: short stacking energy: -300.796 Base-Backbone interact. energy: 0.927 local terms energy: -299.182402 where: bonds (distance) C4'-P energy: -51.500 bonds (distance) P-C4' energy: -57.532 flat angles C4'-P-C4' energy: -66.987 flat angles P-C4'-P energy: -29.010 tors. eta vs tors. theta energy: -94.154 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -1237.159676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.159676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.759676 (E_RNA) where: Base-Base interactions energy: -705.325 where: short stacking energy: -274.710 Base-Backbone interact. energy: 2.187 local terms energy: -294.621628 where: bonds (distance) C4'-P energy: -56.048 bonds (distance) P-C4' energy: -62.128 flat angles C4'-P-C4' energy: -51.141 flat angles P-C4'-P energy: -48.046 tors. eta vs tors. theta energy: -77.259 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -1237.577705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.577705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.577705 (E_RNA) where: Base-Base interactions energy: -697.671 where: short stacking energy: -266.356 Base-Backbone interact. energy: -1.522 local terms energy: -286.385249 where: bonds (distance) C4'-P energy: -64.719 bonds (distance) P-C4' energy: -53.252 flat angles C4'-P-C4' energy: -62.330 flat angles P-C4'-P energy: -38.361 tors. eta vs tors. theta energy: -67.723 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1525.523047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.523047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.323047 (E_RNA) where: Base-Base interactions energy: -898.274 where: short stacking energy: -363.077 Base-Backbone interact. energy: -1.351 local terms energy: -366.698284 where: bonds (distance) C4'-P energy: -69.436 bonds (distance) P-C4' energy: -61.585 flat angles C4'-P-C4' energy: -73.167 flat angles P-C4'-P energy: -53.281 tors. eta vs tors. theta energy: -109.229 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -1464.274590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.274590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.874590 (E_RNA) where: Base-Base interactions energy: -876.200 where: short stacking energy: -349.765 Base-Backbone interact. energy: 4.149 local terms energy: -334.823506 where: bonds (distance) C4'-P energy: -53.329 bonds (distance) P-C4' energy: -53.485 flat angles C4'-P-C4' energy: -71.451 flat angles P-C4'-P energy: -49.725 tors. eta vs tors. theta energy: -106.833 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -1453.264490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.264490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.064490 (E_RNA) where: Base-Base interactions energy: -836.468 where: short stacking energy: -352.528 Base-Backbone interact. energy: 1.717 local terms energy: -359.314357 where: bonds (distance) C4'-P energy: -58.522 bonds (distance) P-C4' energy: -66.750 flat angles C4'-P-C4' energy: -74.034 flat angles P-C4'-P energy: -55.706 tors. eta vs tors. theta energy: -104.302 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -1433.973243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.973243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.373243 (E_RNA) where: Base-Base interactions energy: -832.949 where: short stacking energy: -351.170 Base-Backbone interact. energy: -0.280 local terms energy: -354.144067 where: bonds (distance) C4'-P energy: -59.025 bonds (distance) P-C4' energy: -62.972 flat angles C4'-P-C4' energy: -78.913 flat angles P-C4'-P energy: -52.613 tors. eta vs tors. theta energy: -100.621 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -1387.535698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.535698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.735698 (E_RNA) where: Base-Base interactions energy: -797.616 where: short stacking energy: -323.900 Base-Backbone interact. energy: 1.655 local terms energy: -337.775016 where: bonds (distance) C4'-P energy: -63.538 bonds (distance) P-C4' energy: -55.028 flat angles C4'-P-C4' energy: -67.237 flat angles P-C4'-P energy: -50.053 tors. eta vs tors. theta energy: -101.920 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -1402.014096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.014096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.214096 (E_RNA) where: Base-Base interactions energy: -800.053 where: short stacking energy: -327.930 Base-Backbone interact. energy: -0.719 local terms energy: -356.441698 where: bonds (distance) C4'-P energy: -64.871 bonds (distance) P-C4' energy: -65.651 flat angles C4'-P-C4' energy: -73.999 flat angles P-C4'-P energy: -45.993 tors. eta vs tors. theta energy: -105.927 Dist. restrs. and SS energy: -244.800 (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: 439 Temperature: 1.200000 Total energy: -1396.247119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.247119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.847119 (E_RNA) where: Base-Base interactions energy: -807.224 where: short stacking energy: -328.239 Base-Backbone interact. energy: -0.930 local terms energy: -330.692616 where: bonds (distance) C4'-P energy: -67.354 bonds (distance) P-C4' energy: -53.371 flat angles C4'-P-C4' energy: -68.078 flat angles P-C4'-P energy: -44.223 tors. eta vs tors. theta energy: -97.666 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -1283.729888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.729888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.129888 (E_RNA) where: Base-Base interactions energy: -724.661 where: short stacking energy: -292.600 Base-Backbone interact. energy: -1.413 local terms energy: -302.056552 where: bonds (distance) C4'-P energy: -52.155 bonds (distance) P-C4' energy: -66.318 flat angles C4'-P-C4' energy: -64.522 flat angles P-C4'-P energy: -36.676 tors. eta vs tors. theta energy: -82.386 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -1303.726004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.726004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.726004 (E_RNA) where: Base-Base interactions energy: -765.114 where: short stacking energy: -318.199 Base-Backbone interact. energy: -0.814 local terms energy: -285.797556 where: bonds (distance) C4'-P energy: -46.241 bonds (distance) P-C4' energy: -48.191 flat angles C4'-P-C4' energy: -62.837 flat angles P-C4'-P energy: -34.829 tors. eta vs tors. theta energy: -93.699 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -1233.983642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.983642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.983642 (E_RNA) where: Base-Base interactions energy: -702.617 where: short stacking energy: -275.771 Base-Backbone interact. energy: -0.989 local terms energy: -278.377882 where: bonds (distance) C4'-P energy: -54.722 bonds (distance) P-C4' energy: -55.088 flat angles C4'-P-C4' energy: -59.796 flat angles P-C4'-P energy: -40.821 tors. eta vs tors. theta energy: -67.951 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1493.624364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.624364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.224364 (E_RNA) where: Base-Base interactions energy: -862.621 where: short stacking energy: -374.258 Base-Backbone interact. energy: 0.140 local terms energy: -373.744245 where: bonds (distance) C4'-P energy: -74.009 bonds (distance) P-C4' energy: -55.573 flat angles C4'-P-C4' energy: -78.623 flat angles P-C4'-P energy: -49.045 tors. eta vs tors. theta energy: -116.494 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -1514.520286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.520286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.920286 (E_RNA) where: Base-Base interactions energy: -881.266 where: short stacking energy: -361.490 Base-Backbone interact. energy: -1.725 local terms energy: -375.930051 where: bonds (distance) C4'-P energy: -67.549 bonds (distance) P-C4' energy: -71.207 flat angles C4'-P-C4' energy: -78.334 flat angles P-C4'-P energy: -52.542 tors. eta vs tors. theta energy: -106.298 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -1453.949592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.949592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.149592 (E_RNA) where: Base-Base interactions energy: -834.605 where: short stacking energy: -354.156 Base-Backbone interact. energy: -0.759 local terms energy: -364.785026 where: bonds (distance) C4'-P energy: -66.909 bonds (distance) P-C4' energy: -63.128 flat angles C4'-P-C4' energy: -81.983 flat angles P-C4'-P energy: -50.414 tors. eta vs tors. theta energy: -102.351 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -1437.618475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.618475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.418475 (E_RNA) where: Base-Base interactions energy: -814.847 where: short stacking energy: -345.568 Base-Backbone interact. energy: 0.254 local terms energy: -363.825237 where: bonds (distance) C4'-P energy: -68.768 bonds (distance) P-C4' energy: -59.960 flat angles C4'-P-C4' energy: -80.330 flat angles P-C4'-P energy: -48.619 tors. eta vs tors. theta energy: -106.147 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -1401.288030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.288030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.288030 (E_RNA) where: Base-Base interactions energy: -811.452 where: short stacking energy: -330.285 Base-Backbone interact. energy: -1.346 local terms energy: -336.490095 where: bonds (distance) C4'-P energy: -69.345 bonds (distance) P-C4' energy: -62.539 flat angles C4'-P-C4' energy: -69.279 flat angles P-C4'-P energy: -43.064 tors. eta vs tors. theta energy: -92.264 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -1366.130233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.130233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.330233 (E_RNA) where: Base-Base interactions energy: -780.964 where: short stacking energy: -310.937 Base-Backbone interact. energy: -1.275 local terms energy: -330.091024 where: bonds (distance) C4'-P energy: -59.674 bonds (distance) P-C4' energy: -55.640 flat angles C4'-P-C4' energy: -74.077 flat angles P-C4'-P energy: -46.341 tors. eta vs tors. theta energy: -94.360 Dist. restrs. and SS energy: -253.800 (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: 440 Temperature: 1.200000 Total energy: -1383.321052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.321052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.321052 (E_RNA) where: Base-Base interactions energy: -810.557 where: short stacking energy: -336.848 Base-Backbone interact. energy: -1.241 local terms energy: -328.522876 where: bonds (distance) C4'-P energy: -63.078 bonds (distance) P-C4' energy: -55.038 flat angles C4'-P-C4' energy: -74.292 flat angles P-C4'-P energy: -36.843 tors. eta vs tors. theta energy: -99.272 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -1283.445382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.445382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.045382 (E_RNA) where: Base-Base interactions energy: -724.105 where: short stacking energy: -283.585 Base-Backbone interact. energy: -2.181 local terms energy: -299.759944 where: bonds (distance) C4'-P energy: -56.125 bonds (distance) P-C4' energy: -58.695 flat angles C4'-P-C4' energy: -66.557 flat angles P-C4'-P energy: -39.313 tors. eta vs tors. theta energy: -79.071 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -1285.595990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.595990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.595990 (E_RNA) where: Base-Base interactions energy: -729.638 where: short stacking energy: -289.122 Base-Backbone interact. energy: -0.275 local terms energy: -303.683455 where: bonds (distance) C4'-P energy: -56.321 bonds (distance) P-C4' energy: -60.711 flat angles C4'-P-C4' energy: -65.038 flat angles P-C4'-P energy: -33.483 tors. eta vs tors. theta energy: -88.130 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -1239.738139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.738139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.538139 (E_RNA) where: Base-Base interactions energy: -706.424 where: short stacking energy: -284.738 Base-Backbone interact. energy: -1.271 local terms energy: -272.842972 where: bonds (distance) C4'-P energy: -51.289 bonds (distance) P-C4' energy: -49.860 flat angles C4'-P-C4' energy: -57.581 flat angles P-C4'-P energy: -37.833 tors. eta vs tors. theta energy: -76.280 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1504.359785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.359785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.759785 (E_RNA) where: Base-Base interactions energy: -869.659 where: short stacking energy: -363.757 Base-Backbone interact. energy: -0.271 local terms energy: -378.829910 where: bonds (distance) C4'-P energy: -63.699 bonds (distance) P-C4' energy: -70.668 flat angles C4'-P-C4' energy: -79.849 flat angles P-C4'-P energy: -57.269 tors. eta vs tors. theta energy: -107.344 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -1520.735765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.735765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.935765 (E_RNA) where: Base-Base interactions energy: -888.876 where: short stacking energy: -366.813 Base-Backbone interact. energy: -1.034 local terms energy: -377.026218 where: bonds (distance) C4'-P energy: -65.049 bonds (distance) P-C4' energy: -74.579 flat angles C4'-P-C4' energy: -71.424 flat angles P-C4'-P energy: -56.596 tors. eta vs tors. theta energy: -109.379 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -1451.007133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.007133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.607133 (E_RNA) where: Base-Base interactions energy: -826.881 where: short stacking energy: -332.341 Base-Backbone interact. energy: -0.749 local terms energy: -365.977089 where: bonds (distance) C4'-P energy: -73.924 bonds (distance) P-C4' energy: -63.825 flat angles C4'-P-C4' energy: -74.989 flat angles P-C4'-P energy: -49.460 tors. eta vs tors. theta energy: -103.778 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -1442.158707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.158707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.958707 (E_RNA) where: Base-Base interactions energy: -834.637 where: short stacking energy: -357.232 Base-Backbone interact. energy: -1.138 local terms energy: -347.183704 where: bonds (distance) C4'-P energy: -49.562 bonds (distance) P-C4' energy: -61.920 flat angles C4'-P-C4' energy: -80.067 flat angles P-C4'-P energy: -49.596 tors. eta vs tors. theta energy: -106.039 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -1408.460889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.460889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.260889 (E_RNA) where: Base-Base interactions energy: -811.016 where: short stacking energy: -327.448 Base-Backbone interact. energy: -0.583 local terms energy: -346.661692 where: bonds (distance) C4'-P energy: -60.227 bonds (distance) P-C4' energy: -67.449 flat angles C4'-P-C4' energy: -71.883 flat angles P-C4'-P energy: -41.028 tors. eta vs tors. theta energy: -106.074 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -1378.625902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.625902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.625902 (E_RNA) where: Base-Base interactions energy: -814.123 where: short stacking energy: -338.676 Base-Backbone interact. energy: -0.090 local terms energy: -312.412794 where: bonds (distance) C4'-P energy: -56.397 bonds (distance) P-C4' energy: -47.187 flat angles C4'-P-C4' energy: -63.047 flat angles P-C4'-P energy: -41.343 tors. eta vs tors. theta energy: -104.439 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -1344.772542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.772542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.972542 (E_RNA) where: Base-Base interactions energy: -767.161 where: short stacking energy: -312.696 Base-Backbone interact. energy: -0.371 local terms energy: -323.440218 where: bonds (distance) C4'-P energy: -59.430 bonds (distance) P-C4' energy: -59.124 flat angles C4'-P-C4' energy: -59.827 flat angles P-C4'-P energy: -42.188 tors. eta vs tors. theta energy: -102.871 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -1310.100745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.100745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.500745 (E_RNA) where: Base-Base interactions energy: -748.634 where: short stacking energy: -295.958 Base-Backbone interact. energy: 0.493 local terms energy: -306.359605 where: bonds (distance) C4'-P energy: -52.368 bonds (distance) P-C4' energy: -50.560 flat angles C4'-P-C4' energy: -73.835 flat angles P-C4'-P energy: -39.896 tors. eta vs tors. theta energy: -89.701 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -1244.287281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.287281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.887281 (E_RNA) where: Base-Base interactions energy: -718.658 where: short stacking energy: -286.047 Base-Backbone interact. energy: -1.212 local terms energy: -267.017747 where: bonds (distance) C4'-P energy: -45.282 bonds (distance) P-C4' energy: -46.395 flat angles C4'-P-C4' energy: -56.159 flat angles P-C4'-P energy: -35.383 tors. eta vs tors. theta energy: -83.800 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -1252.593839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.593839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.993839 (E_RNA) where: Base-Base interactions energy: -706.538 where: short stacking energy: -279.848 Base-Backbone interact. energy: -1.029 local terms energy: -298.426801 where: bonds (distance) C4'-P energy: -45.223 bonds (distance) P-C4' energy: -60.053 flat angles C4'-P-C4' energy: -66.538 flat angles P-C4'-P energy: -46.189 tors. eta vs tors. theta energy: -80.425 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1537.492936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.492936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.692936 (E_RNA) where: Base-Base interactions energy: -905.506 where: short stacking energy: -365.293 Base-Backbone interact. energy: -1.587 local terms energy: -376.599402 where: bonds (distance) C4'-P energy: -72.474 bonds (distance) P-C4' energy: -61.996 flat angles C4'-P-C4' energy: -76.545 flat angles P-C4'-P energy: -51.284 tors. eta vs tors. theta energy: -114.301 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1471.797550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.797550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.597550 (E_RNA) where: Base-Base interactions energy: -857.162 where: short stacking energy: -348.772 Base-Backbone interact. energy: -1.054 local terms energy: -354.381850 where: bonds (distance) C4'-P energy: -55.880 bonds (distance) P-C4' energy: -67.560 flat angles C4'-P-C4' energy: -81.748 flat angles P-C4'-P energy: -46.475 tors. eta vs tors. theta energy: -102.719 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -1463.741358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.741358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.341358 (E_RNA) where: Base-Base interactions energy: -854.505 where: short stacking energy: -353.132 Base-Backbone interact. energy: -2.001 local terms energy: -349.836053 where: bonds (distance) C4'-P energy: -53.180 bonds (distance) P-C4' energy: -67.917 flat angles C4'-P-C4' energy: -71.648 flat angles P-C4'-P energy: -44.801 tors. eta vs tors. theta energy: -112.291 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -1419.161034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.161034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.561034 (E_RNA) where: Base-Base interactions energy: -808.664 where: short stacking energy: -341.971 Base-Backbone interact. energy: -1.816 local terms energy: -353.080341 where: bonds (distance) C4'-P energy: -69.486 bonds (distance) P-C4' energy: -67.243 flat angles C4'-P-C4' energy: -71.893 flat angles P-C4'-P energy: -45.507 tors. eta vs tors. theta energy: -98.952 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -1394.136829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.136829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.336829 (E_RNA) where: Base-Base interactions energy: -818.696 where: short stacking energy: -319.472 Base-Backbone interact. energy: -0.069 local terms energy: -321.571940 where: bonds (distance) C4'-P energy: -59.060 bonds (distance) P-C4' energy: -62.121 flat angles C4'-P-C4' energy: -70.846 flat angles P-C4'-P energy: -36.630 tors. eta vs tors. theta energy: -92.916 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -1378.396542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.396542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.996542 (E_RNA) where: Base-Base interactions energy: -798.647 where: short stacking energy: -317.653 Base-Backbone interact. energy: -0.963 local terms energy: -330.386074 where: bonds (distance) C4'-P energy: -57.148 bonds (distance) P-C4' energy: -57.600 flat angles C4'-P-C4' energy: -77.589 flat angles P-C4'-P energy: -42.466 tors. eta vs tors. theta energy: -95.584 Dist. restrs. and SS energy: -248.400 (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: 442 Temperature: 1.200000 Total energy: -1376.759120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.759120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.159120 (E_RNA) where: Base-Base interactions energy: -784.327 where: short stacking energy: -300.620 Base-Backbone interact. energy: -1.311 local terms energy: -335.521242 where: bonds (distance) C4'-P energy: -64.010 bonds (distance) P-C4' energy: -56.117 flat angles C4'-P-C4' energy: -68.793 flat angles P-C4'-P energy: -49.418 tors. eta vs tors. theta energy: -97.183 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -1317.889813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.889813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.089813 (E_RNA) where: Base-Base interactions energy: -764.504 where: short stacking energy: -298.454 Base-Backbone interact. energy: -0.595 local terms energy: -298.990952 where: bonds (distance) C4'-P energy: -53.164 bonds (distance) P-C4' energy: -47.098 flat angles C4'-P-C4' energy: -61.230 flat angles P-C4'-P energy: -45.101 tors. eta vs tors. theta energy: -92.398 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -1254.758143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.758143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.358143 (E_RNA) where: Base-Base interactions energy: -706.700 where: short stacking energy: -263.297 Base-Backbone interact. energy: -2.258 local terms energy: -297.399889 where: bonds (distance) C4'-P energy: -61.761 bonds (distance) P-C4' energy: -48.632 flat angles C4'-P-C4' energy: -65.286 flat angles P-C4'-P energy: -40.686 tors. eta vs tors. theta energy: -81.035 Dist. restrs. and SS energy: -248.400 (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: 442 Temperature: 1.350000 Total energy: -1238.097359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.097359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.897359 (E_RNA) where: Base-Base interactions energy: -705.241 where: short stacking energy: -282.402 Base-Backbone interact. energy: -1.688 local terms energy: -280.968265 where: bonds (distance) C4'-P energy: -56.295 bonds (distance) P-C4' energy: -46.881 flat angles C4'-P-C4' energy: -66.700 flat angles P-C4'-P energy: -39.388 tors. eta vs tors. theta energy: -71.704 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1535.198372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.198372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.998372 (E_RNA) where: Base-Base interactions energy: -885.068 where: short stacking energy: -381.481 Base-Backbone interact. energy: -0.953 local terms energy: -389.977168 where: bonds (distance) C4'-P energy: -60.215 bonds (distance) P-C4' energy: -71.495 flat angles C4'-P-C4' energy: -85.653 flat angles P-C4'-P energy: -57.623 tors. eta vs tors. theta energy: -114.992 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1479.278390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.278390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.478390 (E_RNA) where: Base-Base interactions energy: -867.798 where: short stacking energy: -366.558 Base-Backbone interact. energy: -2.322 local terms energy: -355.358103 where: bonds (distance) C4'-P energy: -59.314 bonds (distance) P-C4' energy: -59.354 flat angles C4'-P-C4' energy: -77.275 flat angles P-C4'-P energy: -53.677 tors. eta vs tors. theta energy: -105.737 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -1457.970818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.970818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.370818 (E_RNA) where: Base-Base interactions energy: -855.386 where: short stacking energy: -370.476 Base-Backbone interact. energy: 1.220 local terms energy: -348.204420 where: bonds (distance) C4'-P energy: -59.463 bonds (distance) P-C4' energy: -69.064 flat angles C4'-P-C4' energy: -70.133 flat angles P-C4'-P energy: -49.157 tors. eta vs tors. theta energy: -100.387 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -1425.493742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.493742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.493742 (E_RNA) where: Base-Base interactions energy: -796.019 where: short stacking energy: -324.631 Base-Backbone interact. energy: -0.427 local terms energy: -377.047913 where: bonds (distance) C4'-P energy: -67.692 bonds (distance) P-C4' energy: -64.891 flat angles C4'-P-C4' energy: -77.572 flat angles P-C4'-P energy: -62.139 tors. eta vs tors. theta energy: -104.755 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -1410.941215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.941215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.941215 (E_RNA) where: Base-Base interactions energy: -816.601 where: short stacking energy: -334.169 Base-Backbone interact. energy: -0.399 local terms energy: -341.940575 where: bonds (distance) C4'-P energy: -56.749 bonds (distance) P-C4' energy: -53.527 flat angles C4'-P-C4' energy: -72.700 flat angles P-C4'-P energy: -53.320 tors. eta vs tors. theta energy: -105.645 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -1364.460945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.460945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.660945 (E_RNA) where: Base-Base interactions energy: -788.516 where: short stacking energy: -324.145 Base-Backbone interact. energy: -0.755 local terms energy: -321.390084 where: bonds (distance) C4'-P energy: -55.309 bonds (distance) P-C4' energy: -70.960 flat angles C4'-P-C4' energy: -65.204 flat angles P-C4'-P energy: -35.090 tors. eta vs tors. theta energy: -94.828 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -1350.612986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.612986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.812986 (E_RNA) where: Base-Base interactions energy: -768.041 where: short stacking energy: -310.087 Base-Backbone interact. energy: -1.126 local terms energy: -327.646276 where: bonds (distance) C4'-P energy: -55.891 bonds (distance) P-C4' energy: -55.779 flat angles C4'-P-C4' energy: -71.630 flat angles P-C4'-P energy: -51.157 tors. eta vs tors. theta energy: -93.189 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -1297.675781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.675781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.875781 (E_RNA) where: Base-Base interactions energy: -743.571 where: short stacking energy: -307.942 Base-Backbone interact. energy: -0.590 local terms energy: -299.714529 where: bonds (distance) C4'-P energy: -54.851 bonds (distance) P-C4' energy: -58.227 flat angles C4'-P-C4' energy: -62.967 flat angles P-C4'-P energy: -41.534 tors. eta vs tors. theta energy: -82.135 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -1295.388964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.388964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.988964 (E_RNA) where: Base-Base interactions energy: -747.218 where: short stacking energy: -297.496 Base-Backbone interact. energy: -1.278 local terms energy: -298.492632 where: bonds (distance) C4'-P energy: -60.924 bonds (distance) P-C4' energy: -49.157 flat angles C4'-P-C4' energy: -68.524 flat angles P-C4'-P energy: -31.140 tors. eta vs tors. theta energy: -88.747 Dist. restrs. and SS energy: -248.400 (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: 443 Temperature: 1.350000 Total energy: -1227.527723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.527723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.927723 (E_RNA) where: Base-Base interactions energy: -691.761 where: short stacking energy: -286.122 Base-Backbone interact. energy: -0.784 local terms energy: -279.382898 where: bonds (distance) C4'-P energy: -54.300 bonds (distance) P-C4' energy: -43.918 flat angles C4'-P-C4' energy: -65.446 flat angles P-C4'-P energy: -33.673 tors. eta vs tors. theta energy: -82.046 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1519.950865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.950865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.750865 (E_RNA) where: Base-Base interactions energy: -881.666 where: short stacking energy: -365.143 Base-Backbone interact. energy: -0.417 local terms energy: -378.668043 where: bonds (distance) C4'-P energy: -69.352 bonds (distance) P-C4' energy: -75.060 flat angles C4'-P-C4' energy: -68.122 flat angles P-C4'-P energy: -55.606 tors. eta vs tors. theta energy: -110.529 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -1476.505687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.505687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.105687 (E_RNA) where: Base-Base interactions energy: -841.316 where: short stacking energy: -347.586 Base-Backbone interact. energy: -0.700 local terms energy: -377.089666 where: bonds (distance) C4'-P energy: -69.124 bonds (distance) P-C4' energy: -66.779 flat angles C4'-P-C4' energy: -83.597 flat angles P-C4'-P energy: -53.194 tors. eta vs tors. theta energy: -104.395 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -1463.285470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.285470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.685470 (E_RNA) where: Base-Base interactions energy: -847.650 where: short stacking energy: -363.268 Base-Backbone interact. energy: -0.440 local terms energy: -359.595943 where: bonds (distance) C4'-P energy: -63.586 bonds (distance) P-C4' energy: -70.380 flat angles C4'-P-C4' energy: -75.535 flat angles P-C4'-P energy: -38.935 tors. eta vs tors. theta energy: -111.160 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -1419.956106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.956106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.156106 (E_RNA) where: Base-Base interactions energy: -824.306 where: short stacking energy: -348.950 Base-Backbone interact. energy: -0.114 local terms energy: -341.735185 where: bonds (distance) C4'-P energy: -61.297 bonds (distance) P-C4' energy: -61.132 flat angles C4'-P-C4' energy: -72.771 flat angles P-C4'-P energy: -39.389 tors. eta vs tors. theta energy: -107.147 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -1438.633321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.633321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.633321 (E_RNA) where: Base-Base interactions energy: -825.367 where: short stacking energy: -343.352 Base-Backbone interact. energy: -1.729 local terms energy: -359.537777 where: bonds (distance) C4'-P energy: -61.488 bonds (distance) P-C4' energy: -72.059 flat angles C4'-P-C4' energy: -70.355 flat angles P-C4'-P energy: -45.115 tors. eta vs tors. theta energy: -110.521 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -1372.395957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.395957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.395957 (E_RNA) where: Base-Base interactions energy: -792.185 where: short stacking energy: -323.260 Base-Backbone interact. energy: -1.170 local terms energy: -327.040933 where: bonds (distance) C4'-P energy: -49.411 bonds (distance) P-C4' energy: -61.538 flat angles C4'-P-C4' energy: -71.688 flat angles P-C4'-P energy: -48.677 tors. eta vs tors. theta energy: -95.727 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -1339.163263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.163263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.963263 (E_RNA) where: Base-Base interactions energy: -772.161 where: short stacking energy: -321.766 Base-Backbone interact. energy: -0.795 local terms energy: -316.006801 where: bonds (distance) C4'-P energy: -58.645 bonds (distance) P-C4' energy: -48.187 flat angles C4'-P-C4' energy: -67.490 flat angles P-C4'-P energy: -44.925 tors. eta vs tors. theta energy: -96.760 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -1296.765434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.765434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.965434 (E_RNA) where: Base-Base interactions energy: -741.051 where: short stacking energy: -291.577 Base-Backbone interact. energy: -0.545 local terms energy: -301.369357 where: bonds (distance) C4'-P energy: -56.253 bonds (distance) P-C4' energy: -50.049 flat angles C4'-P-C4' energy: -64.711 flat angles P-C4'-P energy: -41.362 tors. eta vs tors. theta energy: -88.995 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -1315.209974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.209974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.809974 (E_RNA) where: Base-Base interactions energy: -748.862 where: short stacking energy: -318.943 Base-Backbone interact. energy: -1.214 local terms energy: -316.734201 where: bonds (distance) C4'-P energy: -59.078 bonds (distance) P-C4' energy: -57.301 flat angles C4'-P-C4' energy: -67.118 flat angles P-C4'-P energy: -44.450 tors. eta vs tors. theta energy: -88.786 Dist. restrs. and SS energy: -248.400 (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: 444 Temperature: 1.350000 Total energy: -1248.636292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.636292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.036292 (E_RNA) where: Base-Base interactions energy: -710.972 where: short stacking energy: -272.903 Base-Backbone interact. energy: 1.941 local terms energy: -284.005600 where: bonds (distance) C4'-P energy: -51.552 bonds (distance) P-C4' energy: -50.308 flat angles C4'-P-C4' energy: -64.299 flat angles P-C4'-P energy: -43.148 tors. eta vs tors. theta energy: -74.698 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1531.233606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.233606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.833606 (E_RNA) where: Base-Base interactions energy: -906.756 where: short stacking energy: -361.116 Base-Backbone interact. energy: -0.718 local terms energy: -366.359524 where: bonds (distance) C4'-P energy: -56.243 bonds (distance) P-C4' energy: -69.014 flat angles C4'-P-C4' energy: -77.577 flat angles P-C4'-P energy: -51.657 tors. eta vs tors. theta energy: -111.869 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -1495.309744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.309744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.909744 (E_RNA) where: Base-Base interactions energy: -861.277 where: short stacking energy: -349.692 Base-Backbone interact. energy: -1.760 local terms energy: -374.873532 where: bonds (distance) C4'-P energy: -67.814 bonds (distance) P-C4' energy: -69.529 flat angles C4'-P-C4' energy: -73.777 flat angles P-C4'-P energy: -54.506 tors. eta vs tors. theta energy: -109.246 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -1453.535933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.535933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.135933 (E_RNA) where: Base-Base interactions energy: -847.538 where: short stacking energy: -355.066 Base-Backbone interact. energy: -0.802 local terms energy: -347.796052 where: bonds (distance) C4'-P energy: -69.550 bonds (distance) P-C4' energy: -53.971 flat angles C4'-P-C4' energy: -74.789 flat angles P-C4'-P energy: -47.313 tors. eta vs tors. theta energy: -102.173 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -1441.626111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.626111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.826111 (E_RNA) where: Base-Base interactions energy: -841.467 where: short stacking energy: -351.253 Base-Backbone interact. energy: -0.383 local terms energy: -345.975881 where: bonds (distance) C4'-P energy: -62.687 bonds (distance) P-C4' energy: -69.953 flat angles C4'-P-C4' energy: -68.286 flat angles P-C4'-P energy: -39.714 tors. eta vs tors. theta energy: -105.337 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -1403.997182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.997182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.797182 (E_RNA) where: Base-Base interactions energy: -803.309 where: short stacking energy: -348.562 Base-Backbone interact. energy: -1.543 local terms energy: -339.945686 where: bonds (distance) C4'-P energy: -65.443 bonds (distance) P-C4' energy: -52.186 flat angles C4'-P-C4' energy: -69.230 flat angles P-C4'-P energy: -42.538 tors. eta vs tors. theta energy: -110.549 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -1374.489331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.489331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.289331 (E_RNA) where: Base-Base interactions energy: -784.183 where: short stacking energy: -312.545 Base-Backbone interact. energy: -0.836 local terms energy: -330.270683 where: bonds (distance) C4'-P energy: -63.988 bonds (distance) P-C4' energy: -63.257 flat angles C4'-P-C4' energy: -67.332 flat angles P-C4'-P energy: -45.051 tors. eta vs tors. theta energy: -90.642 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -1360.566668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.566668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.966668 (E_RNA) where: Base-Base interactions energy: -785.243 where: short stacking energy: -323.721 Base-Backbone interact. energy: -1.432 local terms energy: -318.291901 where: bonds (distance) C4'-P energy: -54.406 bonds (distance) P-C4' energy: -60.638 flat angles C4'-P-C4' energy: -64.023 flat angles P-C4'-P energy: -42.767 tors. eta vs tors. theta energy: -96.458 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -1358.233309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.233309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.233309 (E_RNA) where: Base-Base interactions energy: -795.647 where: short stacking energy: -319.283 Base-Backbone interact. energy: -1.320 local terms energy: -309.266325 where: bonds (distance) C4'-P energy: -46.512 bonds (distance) P-C4' energy: -56.515 flat angles C4'-P-C4' energy: -58.103 flat angles P-C4'-P energy: -53.161 tors. eta vs tors. theta energy: -94.976 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -1279.525424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.525424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.525424 (E_RNA) where: Base-Base interactions energy: -739.288 where: short stacking energy: -284.140 Base-Backbone interact. energy: -0.125 local terms energy: -297.112683 where: bonds (distance) C4'-P energy: -45.921 bonds (distance) P-C4' energy: -47.180 flat angles C4'-P-C4' energy: -70.651 flat angles P-C4'-P energy: -41.801 tors. eta vs tors. theta energy: -91.559 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -1227.385492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.385492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.385492 (E_RNA) where: Base-Base interactions energy: -696.274 where: short stacking energy: -277.850 Base-Backbone interact. energy: -0.284 local terms energy: -278.827367 where: bonds (distance) C4'-P energy: -64.279 bonds (distance) P-C4' energy: -40.191 flat angles C4'-P-C4' energy: -63.300 flat angles P-C4'-P energy: -47.385 tors. eta vs tors. theta energy: -63.673 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1549.763307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.763307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.363307 (E_RNA) where: Base-Base interactions energy: -891.578 where: short stacking energy: -369.797 Base-Backbone interact. energy: -1.829 local terms energy: -398.955841 where: bonds (distance) C4'-P energy: -75.314 bonds (distance) P-C4' energy: -74.974 flat angles C4'-P-C4' energy: -79.114 flat angles P-C4'-P energy: -54.647 tors. eta vs tors. theta energy: -114.906 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -1487.986165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.986165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.586165 (E_RNA) where: Base-Base interactions energy: -846.007 where: short stacking energy: -362.655 Base-Backbone interact. energy: -0.061 local terms energy: -384.518757 where: bonds (distance) C4'-P energy: -74.660 bonds (distance) P-C4' energy: -61.930 flat angles C4'-P-C4' energy: -74.212 flat angles P-C4'-P energy: -60.907 tors. eta vs tors. theta energy: -112.811 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -1464.928311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.928311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.728311 (E_RNA) where: Base-Base interactions energy: -829.878 where: short stacking energy: -339.511 Base-Backbone interact. energy: -0.857 local terms energy: -374.993074 where: bonds (distance) C4'-P energy: -67.703 bonds (distance) P-C4' energy: -65.610 flat angles C4'-P-C4' energy: -82.617 flat angles P-C4'-P energy: -49.837 tors. eta vs tors. theta energy: -109.226 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -1411.862776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.862776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.662776 (E_RNA) where: Base-Base interactions energy: -815.636 where: short stacking energy: -328.416 Base-Backbone interact. energy: 0.558 local terms energy: -337.584393 where: bonds (distance) C4'-P energy: -56.301 bonds (distance) P-C4' energy: -60.550 flat angles C4'-P-C4' energy: -72.679 flat angles P-C4'-P energy: -54.146 tors. eta vs tors. theta energy: -93.909 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -1379.291430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.291430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.891430 (E_RNA) where: Base-Base interactions energy: -781.963 where: short stacking energy: -327.654 Base-Backbone interact. energy: -0.500 local terms energy: -339.428416 where: bonds (distance) C4'-P energy: -67.501 bonds (distance) P-C4' energy: -53.507 flat angles C4'-P-C4' energy: -71.123 flat angles P-C4'-P energy: -54.472 tors. eta vs tors. theta energy: -92.825 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -1345.852642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.852642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.452642 (E_RNA) where: Base-Base interactions energy: -790.228 where: short stacking energy: -308.838 Base-Backbone interact. energy: -1.232 local terms energy: -305.992480 where: bonds (distance) C4'-P energy: -59.164 bonds (distance) P-C4' energy: -44.032 flat angles C4'-P-C4' energy: -69.715 flat angles P-C4'-P energy: -46.993 tors. eta vs tors. theta energy: -86.088 Dist. restrs. and SS energy: -248.400 (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: 446 Temperature: 1.200000 Total energy: -1339.114150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.114150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.514150 (E_RNA) where: Base-Base interactions energy: -763.866 where: short stacking energy: -318.886 Base-Backbone interact. energy: -0.909 local terms energy: -327.739654 where: bonds (distance) C4'-P energy: -55.875 bonds (distance) P-C4' energy: -55.140 flat angles C4'-P-C4' energy: -75.385 flat angles P-C4'-P energy: -56.398 tors. eta vs tors. theta energy: -84.942 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -1321.825319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.825319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.025319 (E_RNA) where: Base-Base interactions energy: -762.977 where: short stacking energy: -308.285 Base-Backbone interact. energy: -1.704 local terms energy: -303.345181 where: bonds (distance) C4'-P energy: -45.823 bonds (distance) P-C4' energy: -65.510 flat angles C4'-P-C4' energy: -67.706 flat angles P-C4'-P energy: -37.889 tors. eta vs tors. theta energy: -86.417 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -1302.525227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.525227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.125227 (E_RNA) where: Base-Base interactions energy: -736.489 where: short stacking energy: -291.594 Base-Backbone interact. energy: 0.301 local terms energy: -308.936282 where: bonds (distance) C4'-P energy: -57.263 bonds (distance) P-C4' energy: -49.759 flat angles C4'-P-C4' energy: -66.222 flat angles P-C4'-P energy: -45.069 tors. eta vs tors. theta energy: -90.624 Dist. restrs. and SS energy: -257.400 (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: 446 Temperature: 1.350000 Total energy: -1234.867409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.867409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.067409 (E_RNA) where: Base-Base interactions energy: -719.052 where: short stacking energy: -286.797 Base-Backbone interact. energy: -1.259 local terms energy: -260.756284 where: bonds (distance) C4'-P energy: -43.214 bonds (distance) P-C4' energy: -46.924 flat angles C4'-P-C4' energy: -63.542 flat angles P-C4'-P energy: -33.046 tors. eta vs tors. theta energy: -74.031 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1510.854271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.854271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.254271 (E_RNA) where: Base-Base interactions energy: -868.336 where: short stacking energy: -352.239 Base-Backbone interact. energy: -0.875 local terms energy: -386.043902 where: bonds (distance) C4'-P energy: -80.293 bonds (distance) P-C4' energy: -69.094 flat angles C4'-P-C4' energy: -77.431 flat angles P-C4'-P energy: -52.866 tors. eta vs tors. theta energy: -106.359 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -1478.240607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.240607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.640607 (E_RNA) where: Base-Base interactions energy: -860.601 where: short stacking energy: -348.628 Base-Backbone interact. energy: -1.157 local terms energy: -360.882791 where: bonds (distance) C4'-P energy: -62.436 bonds (distance) P-C4' energy: -57.767 flat angles C4'-P-C4' energy: -77.610 flat angles P-C4'-P energy: -54.174 tors. eta vs tors. theta energy: -108.896 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -1486.118422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.118422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.518422 (E_RNA) where: Base-Base interactions energy: -862.115 where: short stacking energy: -355.924 Base-Backbone interact. energy: -0.971 local terms energy: -367.432163 where: bonds (distance) C4'-P energy: -65.846 bonds (distance) P-C4' energy: -67.062 flat angles C4'-P-C4' energy: -69.680 flat angles P-C4'-P energy: -50.004 tors. eta vs tors. theta energy: -114.839 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -1429.060453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.060453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.460453 (E_RNA) where: Base-Base interactions energy: -835.569 where: short stacking energy: -338.916 Base-Backbone interact. energy: -1.552 local terms energy: -336.339346 where: bonds (distance) C4'-P energy: -58.416 bonds (distance) P-C4' energy: -46.729 flat angles C4'-P-C4' energy: -72.661 flat angles P-C4'-P energy: -54.997 tors. eta vs tors. theta energy: -103.536 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -1420.627950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.627950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.427950 (E_RNA) where: Base-Base interactions energy: -821.144 where: short stacking energy: -339.183 Base-Backbone interact. energy: 2.012 local terms energy: -351.295591 where: bonds (distance) C4'-P energy: -67.570 bonds (distance) P-C4' energy: -66.572 flat angles C4'-P-C4' energy: -66.498 flat angles P-C4'-P energy: -50.513 tors. eta vs tors. theta energy: -100.142 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -1394.123021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.123021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.723021 (E_RNA) where: Base-Base interactions energy: -795.741 where: short stacking energy: -332.579 Base-Backbone interact. energy: -1.280 local terms energy: -339.701683 where: bonds (distance) C4'-P energy: -55.712 bonds (distance) P-C4' energy: -56.367 flat angles C4'-P-C4' energy: -74.855 flat angles P-C4'-P energy: -47.207 tors. eta vs tors. theta energy: -105.561 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -1355.560857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.560857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.560857 (E_RNA) where: Base-Base interactions energy: -785.770 where: short stacking energy: -321.425 Base-Backbone interact. energy: -1.367 local terms energy: -316.424298 where: bonds (distance) C4'-P energy: -46.375 bonds (distance) P-C4' energy: -54.219 flat angles C4'-P-C4' energy: -67.506 flat angles P-C4'-P energy: -46.710 tors. eta vs tors. theta energy: -101.614 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -1306.171534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.171534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.971534 (E_RNA) where: Base-Base interactions energy: -770.433 where: short stacking energy: -301.464 Base-Backbone interact. energy: -1.155 local terms energy: -284.382895 where: bonds (distance) C4'-P energy: -56.643 bonds (distance) P-C4' energy: -46.519 flat angles C4'-P-C4' energy: -68.447 flat angles P-C4'-P energy: -33.456 tors. eta vs tors. theta energy: -79.318 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -1309.889495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.889495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.089495 (E_RNA) where: Base-Base interactions energy: -755.007 where: short stacking energy: -283.567 Base-Backbone interact. energy: -1.503 local terms energy: -299.579076 where: bonds (distance) C4'-P energy: -59.591 bonds (distance) P-C4' energy: -50.083 flat angles C4'-P-C4' energy: -66.822 flat angles P-C4'-P energy: -40.482 tors. eta vs tors. theta energy: -82.602 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -1227.638800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.638800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.638800 (E_RNA) where: Base-Base interactions energy: -705.036 where: short stacking energy: -279.563 Base-Backbone interact. energy: -0.760 local terms energy: -269.842374 where: bonds (distance) C4'-P energy: -44.757 bonds (distance) P-C4' energy: -53.285 flat angles C4'-P-C4' energy: -53.215 flat angles P-C4'-P energy: -39.905 tors. eta vs tors. theta energy: -78.680 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1502.245709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.245709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.445709 (E_RNA) where: Base-Base interactions energy: -863.398 where: short stacking energy: -366.512 Base-Backbone interact. energy: -1.856 local terms energy: -383.192135 where: bonds (distance) C4'-P energy: -68.226 bonds (distance) P-C4' energy: -62.799 flat angles C4'-P-C4' energy: -81.945 flat angles P-C4'-P energy: -59.713 tors. eta vs tors. theta energy: -110.509 Dist. restrs. and SS energy: -253.800 (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: 3 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -1502.602305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.602305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.202305 (E_RNA) where: Base-Base interactions energy: -869.734 where: short stacking energy: -365.488 Base-Backbone interact. energy: -0.373 local terms energy: -375.095283 where: bonds (distance) C4'-P energy: -64.891 bonds (distance) P-C4' energy: -64.345 flat angles C4'-P-C4' energy: -79.905 flat angles P-C4'-P energy: -57.303 tors. eta vs tors. theta energy: -108.651 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -1490.109919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.109919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.109919 (E_RNA) where: Base-Base interactions energy: -845.854 where: short stacking energy: -355.608 Base-Backbone interact. energy: -3.173 local terms energy: -389.083084 where: bonds (distance) C4'-P energy: -72.923 bonds (distance) P-C4' energy: -69.838 flat angles C4'-P-C4' energy: -75.452 flat angles P-C4'-P energy: -59.567 tors. eta vs tors. theta energy: -111.303 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -1438.736176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.736176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.336176 (E_RNA) where: Base-Base interactions energy: -841.599 where: short stacking energy: -353.338 Base-Backbone interact. energy: -1.686 local terms energy: -338.051597 where: bonds (distance) C4'-P energy: -54.811 bonds (distance) P-C4' energy: -64.024 flat angles C4'-P-C4' energy: -74.465 flat angles P-C4'-P energy: -39.195 tors. eta vs tors. theta energy: -105.557 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -1404.572682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.572682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.972682 (E_RNA) where: Base-Base interactions energy: -800.018 where: short stacking energy: -325.239 Base-Backbone interact. energy: -0.555 local terms energy: -348.400378 where: bonds (distance) C4'-P energy: -59.597 bonds (distance) P-C4' energy: -70.227 flat angles C4'-P-C4' energy: -71.355 flat angles P-C4'-P energy: -49.977 tors. eta vs tors. theta energy: -97.245 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -1371.099908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.099908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.499908 (E_RNA) where: Base-Base interactions energy: -783.890 where: short stacking energy: -322.632 Base-Backbone interact. energy: -0.394 local terms energy: -331.215981 where: bonds (distance) C4'-P energy: -55.709 bonds (distance) P-C4' energy: -65.843 flat angles C4'-P-C4' energy: -68.180 flat angles P-C4'-P energy: -45.374 tors. eta vs tors. theta energy: -96.110 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -1375.281730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.281730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.681730 (E_RNA) where: Base-Base interactions energy: -785.251 where: short stacking energy: -315.748 Base-Backbone interact. energy: -0.717 local terms energy: -333.713710 where: bonds (distance) C4'-P energy: -41.707 bonds (distance) P-C4' energy: -62.563 flat angles C4'-P-C4' energy: -74.521 flat angles P-C4'-P energy: -50.268 tors. eta vs tors. theta energy: -104.654 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -1311.588362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.588362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.388362 (E_RNA) where: Base-Base interactions energy: -743.625 where: short stacking energy: -300.074 Base-Backbone interact. energy: -0.907 local terms energy: -307.856034 where: bonds (distance) C4'-P energy: -65.284 bonds (distance) P-C4' energy: -59.084 flat angles C4'-P-C4' energy: -57.160 flat angles P-C4'-P energy: -41.703 tors. eta vs tors. theta energy: -84.626 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -1313.869506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.869506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.069506 (E_RNA) where: Base-Base interactions energy: -738.582 where: short stacking energy: -315.239 Base-Backbone interact. energy: -0.829 local terms energy: -320.658274 where: bonds (distance) C4'-P energy: -59.769 bonds (distance) P-C4' energy: -62.583 flat angles C4'-P-C4' energy: -52.781 flat angles P-C4'-P energy: -48.061 tors. eta vs tors. theta energy: -97.464 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -1215.389369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.389369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.789369 (E_RNA) where: Base-Base interactions energy: -708.121 where: short stacking energy: -266.113 Base-Backbone interact. energy: -0.851 local terms energy: -259.818023 where: bonds (distance) C4'-P energy: -40.923 bonds (distance) P-C4' energy: -59.890 flat angles C4'-P-C4' energy: -63.745 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -68.885 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1494.976248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.976248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.576248 (E_RNA) where: Base-Base interactions energy: -849.308 where: short stacking energy: -365.807 Base-Backbone interact. energy: -1.556 local terms energy: -386.712979 where: bonds (distance) C4'-P energy: -69.188 bonds (distance) P-C4' energy: -77.596 flat angles C4'-P-C4' energy: -83.472 flat angles P-C4'-P energy: -52.366 tors. eta vs tors. theta energy: -104.091 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -1505.149516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.149516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.749516 (E_RNA) where: Base-Base interactions energy: -876.662 where: short stacking energy: -371.679 Base-Backbone interact. energy: -1.097 local terms energy: -369.990565 where: bonds (distance) C4'-P energy: -60.603 bonds (distance) P-C4' energy: -71.037 flat angles C4'-P-C4' energy: -70.788 flat angles P-C4'-P energy: -52.686 tors. eta vs tors. theta energy: -114.877 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -1482.166617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.166617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.566617 (E_RNA) where: Base-Base interactions energy: -849.780 where: short stacking energy: -351.642 Base-Backbone interact. energy: 0.262 local terms energy: -377.048434 where: bonds (distance) C4'-P energy: -71.866 bonds (distance) P-C4' energy: -69.906 flat angles C4'-P-C4' energy: -78.065 flat angles P-C4'-P energy: -46.041 tors. eta vs tors. theta energy: -111.172 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -1420.720170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.720170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.920170 (E_RNA) where: Base-Base interactions energy: -817.785 where: short stacking energy: -336.745 Base-Backbone interact. energy: -1.142 local terms energy: -347.992858 where: bonds (distance) C4'-P energy: -68.526 bonds (distance) P-C4' energy: -61.416 flat angles C4'-P-C4' energy: -72.608 flat angles P-C4'-P energy: -43.413 tors. eta vs tors. theta energy: -102.030 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -1404.278492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.278492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.478492 (E_RNA) where: Base-Base interactions energy: -819.198 where: short stacking energy: -331.537 Base-Backbone interact. energy: 1.455 local terms energy: -332.735900 where: bonds (distance) C4'-P energy: -59.627 bonds (distance) P-C4' energy: -48.700 flat angles C4'-P-C4' energy: -83.250 flat angles P-C4'-P energy: -36.843 tors. eta vs tors. theta energy: -104.316 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -1398.435782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.435782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.635782 (E_RNA) where: Base-Base interactions energy: -834.551 where: short stacking energy: -318.388 Base-Backbone interact. energy: 0.853 local terms energy: -310.937114 where: bonds (distance) C4'-P energy: -55.953 bonds (distance) P-C4' energy: -52.294 flat angles C4'-P-C4' energy: -65.172 flat angles P-C4'-P energy: -41.198 tors. eta vs tors. theta energy: -96.320 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -1369.380287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.380287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.580287 (E_RNA) where: Base-Base interactions energy: -770.353 where: short stacking energy: -306.584 Base-Backbone interact. energy: 0.099 local terms energy: -345.326593 where: bonds (distance) C4'-P energy: -67.461 bonds (distance) P-C4' energy: -64.174 flat angles C4'-P-C4' energy: -69.633 flat angles P-C4'-P energy: -56.427 tors. eta vs tors. theta energy: -87.632 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -1307.179187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.179187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.979187 (E_RNA) where: Base-Base interactions energy: -730.919 where: short stacking energy: -291.192 Base-Backbone interact. energy: -0.991 local terms energy: -325.069314 where: bonds (distance) C4'-P energy: -59.667 bonds (distance) P-C4' energy: -57.057 flat angles C4'-P-C4' energy: -72.838 flat angles P-C4'-P energy: -51.344 tors. eta vs tors. theta energy: -84.164 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -1257.866231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.866231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.666231 (E_RNA) where: Base-Base interactions energy: -714.976 where: short stacking energy: -285.379 Base-Backbone interact. energy: 2.889 local terms energy: -295.578906 where: bonds (distance) C4'-P energy: -53.330 bonds (distance) P-C4' energy: -61.771 flat angles C4'-P-C4' energy: -66.954 flat angles P-C4'-P energy: -30.251 tors. eta vs tors. theta energy: -83.273 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -1214.123710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.123710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.723710 (E_RNA) where: Base-Base interactions energy: -681.876 where: short stacking energy: -269.784 Base-Backbone interact. energy: -0.606 local terms energy: -283.241283 where: bonds (distance) C4'-P energy: -60.756 bonds (distance) P-C4' energy: -58.217 flat angles C4'-P-C4' energy: -47.906 flat angles P-C4'-P energy: -35.415 tors. eta vs tors. theta energy: -80.947 Dist. restrs. and SS energy: -248.400 (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: 3 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1519.573407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.573407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.773407 (E_RNA) where: Base-Base interactions energy: -877.935 where: short stacking energy: -368.990 Base-Backbone interact. energy: -2.428 local terms energy: -385.410165 where: bonds (distance) C4'-P energy: -71.013 bonds (distance) P-C4' energy: -64.272 flat angles C4'-P-C4' energy: -77.437 flat angles P-C4'-P energy: -55.397 tors. eta vs tors. theta energy: -117.291 Dist. restrs. and SS energy: -253.800 (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: 450 Temperature: 0.950000 Total energy: -1488.397436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.397436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.597436 (E_RNA) where: Base-Base interactions energy: -865.680 where: short stacking energy: -357.801 Base-Backbone interact. energy: -0.619 local terms energy: -368.297972 where: bonds (distance) C4'-P energy: -53.993 bonds (distance) P-C4' energy: -64.663 flat angles C4'-P-C4' energy: -78.172 flat angles P-C4'-P energy: -56.046 tors. eta vs tors. theta energy: -115.424 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -1445.893727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.893727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.493727 (E_RNA) where: Base-Base interactions energy: -818.113 where: short stacking energy: -347.535 Base-Backbone interact. energy: 0.806 local terms energy: -371.186550 where: bonds (distance) C4'-P energy: -73.825 bonds (distance) P-C4' energy: -64.391 flat angles C4'-P-C4' energy: -77.406 flat angles P-C4'-P energy: -50.511 tors. eta vs tors. theta energy: -105.054 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -1435.012661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.012661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.612661 (E_RNA) where: Base-Base interactions energy: -832.790 where: short stacking energy: -339.315 Base-Backbone interact. energy: -0.258 local terms energy: -344.564454 where: bonds (distance) C4'-P energy: -55.548 bonds (distance) P-C4' energy: -63.849 flat angles C4'-P-C4' energy: -66.234 flat angles P-C4'-P energy: -53.679 tors. eta vs tors. theta energy: -105.254 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -1423.506727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.506727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.106727 (E_RNA) where: Base-Base interactions energy: -811.881 where: short stacking energy: -326.040 Base-Backbone interact. energy: -0.377 local terms energy: -353.848815 where: bonds (distance) C4'-P energy: -62.848 bonds (distance) P-C4' energy: -59.473 flat angles C4'-P-C4' energy: -78.729 flat angles P-C4'-P energy: -49.940 tors. eta vs tors. theta energy: -102.858 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -1369.588003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.588003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.588003 (E_RNA) where: Base-Base interactions energy: -797.094 where: short stacking energy: -330.362 Base-Backbone interact. energy: -1.924 local terms energy: -318.570440 where: bonds (distance) C4'-P energy: -58.388 bonds (distance) P-C4' energy: -60.467 flat angles C4'-P-C4' energy: -69.744 flat angles P-C4'-P energy: -31.783 tors. eta vs tors. theta energy: -98.189 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -1333.958589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.958589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.958589 (E_RNA) where: Base-Base interactions energy: -774.245 where: short stacking energy: -302.540 Base-Backbone interact. energy: -1.295 local terms energy: -306.418349 where: bonds (distance) C4'-P energy: -62.709 bonds (distance) P-C4' energy: -36.198 flat angles C4'-P-C4' energy: -67.254 flat angles P-C4'-P energy: -53.399 tors. eta vs tors. theta energy: -86.858 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -1318.609329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.609329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.009329 (E_RNA) where: Base-Base interactions energy: -735.979 where: short stacking energy: -284.346 Base-Backbone interact. energy: -0.474 local terms energy: -326.556382 where: bonds (distance) C4'-P energy: -64.711 bonds (distance) P-C4' energy: -58.161 flat angles C4'-P-C4' energy: -69.436 flat angles P-C4'-P energy: -50.494 tors. eta vs tors. theta energy: -83.755 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -1263.819304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.819304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.619304 (E_RNA) where: Base-Base interactions energy: -727.389 where: short stacking energy: -278.430 Base-Backbone interact. energy: -0.360 local terms energy: -285.869956 where: bonds (distance) C4'-P energy: -59.162 bonds (distance) P-C4' energy: -39.517 flat angles C4'-P-C4' energy: -71.288 flat angles P-C4'-P energy: -33.930 tors. eta vs tors. theta energy: -81.972 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -1195.415996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.415996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.615996 (E_RNA) where: Base-Base interactions energy: -673.448 where: short stacking energy: -261.768 Base-Backbone interact. energy: -1.516 local terms energy: -266.651504 where: bonds (distance) C4'-P energy: -53.016 bonds (distance) P-C4' energy: -47.899 flat angles C4'-P-C4' energy: -60.678 flat angles P-C4'-P energy: -38.266 tors. eta vs tors. theta energy: -66.792 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1527.633997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.633997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.233997 (E_RNA) where: Base-Base interactions energy: -874.311 where: short stacking energy: -360.702 Base-Backbone interact. energy: -1.021 local terms energy: -394.902282 where: bonds (distance) C4'-P energy: -71.504 bonds (distance) P-C4' energy: -68.992 flat angles C4'-P-C4' energy: -83.201 flat angles P-C4'-P energy: -56.726 tors. eta vs tors. theta energy: -114.480 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -1480.235540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.235540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.835540 (E_RNA) where: Base-Base interactions energy: -862.834 where: short stacking energy: -364.088 Base-Backbone interact. energy: -0.300 local terms energy: -359.701260 where: bonds (distance) C4'-P energy: -67.040 bonds (distance) P-C4' energy: -70.694 flat angles C4'-P-C4' energy: -73.240 flat angles P-C4'-P energy: -43.497 tors. eta vs tors. theta energy: -105.231 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -1457.616157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.616157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.216157 (E_RNA) where: Base-Base interactions energy: -834.363 where: short stacking energy: -348.985 Base-Backbone interact. energy: 3.890 local terms energy: -369.742818 where: bonds (distance) C4'-P energy: -68.438 bonds (distance) P-C4' energy: -63.495 flat angles C4'-P-C4' energy: -82.399 flat angles P-C4'-P energy: -46.840 tors. eta vs tors. theta energy: -108.572 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -1441.339913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.339913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.739913 (E_RNA) where: Base-Base interactions energy: -830.014 where: short stacking energy: -343.050 Base-Backbone interact. energy: -0.741 local terms energy: -354.985029 where: bonds (distance) C4'-P energy: -57.336 bonds (distance) P-C4' energy: -60.549 flat angles C4'-P-C4' energy: -79.063 flat angles P-C4'-P energy: -48.783 tors. eta vs tors. theta energy: -109.254 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -1397.858512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.858512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.058512 (E_RNA) where: Base-Base interactions energy: -807.797 where: short stacking energy: -333.275 Base-Backbone interact. energy: -2.291 local terms energy: -333.970570 where: bonds (distance) C4'-P energy: -44.993 bonds (distance) P-C4' energy: -70.997 flat angles C4'-P-C4' energy: -72.213 flat angles P-C4'-P energy: -43.903 tors. eta vs tors. theta energy: -101.864 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -1360.978414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.978414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.378414 (E_RNA) where: Base-Base interactions energy: -784.422 where: short stacking energy: -314.575 Base-Backbone interact. energy: -0.806 local terms energy: -329.150257 where: bonds (distance) C4'-P energy: -50.827 bonds (distance) P-C4' energy: -60.189 flat angles C4'-P-C4' energy: -70.978 flat angles P-C4'-P energy: -50.202 tors. eta vs tors. theta energy: -96.955 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -1343.879185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.879185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.879185 (E_RNA) where: Base-Base interactions energy: -776.826 where: short stacking energy: -323.184 Base-Backbone interact. energy: -3.365 local terms energy: -311.688050 where: bonds (distance) C4'-P energy: -65.617 bonds (distance) P-C4' energy: -40.611 flat angles C4'-P-C4' energy: -68.513 flat angles P-C4'-P energy: -42.257 tors. eta vs tors. theta energy: -94.691 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -1291.722536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.722536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.722536 (E_RNA) where: Base-Base interactions energy: -742.078 where: short stacking energy: -291.186 Base-Backbone interact. energy: -0.975 local terms energy: -296.669035 where: bonds (distance) C4'-P energy: -52.531 bonds (distance) P-C4' energy: -64.654 flat angles C4'-P-C4' energy: -62.796 flat angles P-C4'-P energy: -35.894 tors. eta vs tors. theta energy: -80.793 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -1293.450169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.450169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.450169 (E_RNA) where: Base-Base interactions energy: -737.279 where: short stacking energy: -302.447 Base-Backbone interact. energy: -0.353 local terms energy: -303.818105 where: bonds (distance) C4'-P energy: -56.538 bonds (distance) P-C4' energy: -47.912 flat angles C4'-P-C4' energy: -68.533 flat angles P-C4'-P energy: -41.830 tors. eta vs tors. theta energy: -89.005 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -1216.448956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.448956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.848956 (E_RNA) where: Base-Base interactions energy: -687.565 where: short stacking energy: -275.178 Base-Backbone interact. energy: 0.615 local terms energy: -273.898858 where: bonds (distance) C4'-P energy: -55.552 bonds (distance) P-C4' energy: -43.253 flat angles C4'-P-C4' energy: -60.109 flat angles P-C4'-P energy: -41.989 tors. eta vs tors. theta energy: -72.997 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1513.991230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.991230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.791230 (E_RNA) where: Base-Base interactions energy: -864.312 where: short stacking energy: -351.256 Base-Backbone interact. energy: -0.998 local terms energy: -389.481459 where: bonds (distance) C4'-P energy: -73.798 bonds (distance) P-C4' energy: -70.263 flat angles C4'-P-C4' energy: -81.195 flat angles P-C4'-P energy: -60.482 tors. eta vs tors. theta energy: -103.744 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -1493.716618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.716618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.116618 (E_RNA) where: Base-Base interactions energy: -870.547 where: short stacking energy: -362.777 Base-Backbone interact. energy: 0.661 local terms energy: -368.230107 where: bonds (distance) C4'-P energy: -72.886 bonds (distance) P-C4' energy: -63.653 flat angles C4'-P-C4' energy: -79.020 flat angles P-C4'-P energy: -42.768 tors. eta vs tors. theta energy: -109.903 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -1480.247729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.247729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.847729 (E_RNA) where: Base-Base interactions energy: -852.757 where: short stacking energy: -349.482 Base-Backbone interact. energy: -2.047 local terms energy: -368.043243 where: bonds (distance) C4'-P energy: -72.588 bonds (distance) P-C4' energy: -62.848 flat angles C4'-P-C4' energy: -72.967 flat angles P-C4'-P energy: -54.610 tors. eta vs tors. theta energy: -105.030 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -1415.016105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.016105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.816105 (E_RNA) where: Base-Base interactions energy: -804.086 where: short stacking energy: -328.353 Base-Backbone interact. energy: 0.421 local terms energy: -352.151688 where: bonds (distance) C4'-P energy: -63.601 bonds (distance) P-C4' energy: -65.327 flat angles C4'-P-C4' energy: -73.961 flat angles P-C4'-P energy: -46.146 tors. eta vs tors. theta energy: -103.116 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -1414.652478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.652478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.652478 (E_RNA) where: Base-Base interactions energy: -798.108 where: short stacking energy: -332.853 Base-Backbone interact. energy: -2.671 local terms energy: -361.873575 where: bonds (distance) C4'-P energy: -53.494 bonds (distance) P-C4' energy: -63.508 flat angles C4'-P-C4' energy: -83.382 flat angles P-C4'-P energy: -58.251 tors. eta vs tors. theta energy: -103.239 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -1359.510952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.510952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.510952 (E_RNA) where: Base-Base interactions energy: -766.177 where: short stacking energy: -321.257 Base-Backbone interact. energy: -0.963 local terms energy: -340.370858 where: bonds (distance) C4'-P energy: -56.273 bonds (distance) P-C4' energy: -67.522 flat angles C4'-P-C4' energy: -74.207 flat angles P-C4'-P energy: -48.113 tors. eta vs tors. theta energy: -94.255 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -1331.189741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.189741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.989741 (E_RNA) where: Base-Base interactions energy: -754.465 where: short stacking energy: -298.850 Base-Backbone interact. energy: 0.700 local terms energy: -327.224600 where: bonds (distance) C4'-P energy: -61.975 bonds (distance) P-C4' energy: -65.766 flat angles C4'-P-C4' energy: -60.456 flat angles P-C4'-P energy: -51.903 tors. eta vs tors. theta energy: -87.125 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -1305.831817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.831817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.431817 (E_RNA) where: Base-Base interactions energy: -732.350 where: short stacking energy: -283.321 Base-Backbone interact. energy: 0.576 local terms energy: -325.657795 where: bonds (distance) C4'-P energy: -58.791 bonds (distance) P-C4' energy: -69.234 flat angles C4'-P-C4' energy: -64.091 flat angles P-C4'-P energy: -49.915 tors. eta vs tors. theta energy: -83.627 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -1246.691633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.691633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.291633 (E_RNA) where: Base-Base interactions energy: -722.759 where: short stacking energy: -291.989 Base-Backbone interact. energy: -0.589 local terms energy: -274.943846 where: bonds (distance) C4'-P energy: -51.161 bonds (distance) P-C4' energy: -50.115 flat angles C4'-P-C4' energy: -57.986 flat angles P-C4'-P energy: -39.524 tors. eta vs tors. theta energy: -76.158 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -1264.923016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.923016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.523016 (E_RNA) where: Base-Base interactions energy: -735.443 where: short stacking energy: -286.415 Base-Backbone interact. energy: -1.022 local terms energy: -280.058174 where: bonds (distance) C4'-P energy: -47.133 bonds (distance) P-C4' energy: -56.408 flat angles C4'-P-C4' energy: -52.571 flat angles P-C4'-P energy: -42.935 tors. eta vs tors. theta energy: -81.012 Dist. restrs. and SS energy: -248.400 (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: 3 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -1538.640393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.640393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.240393 (E_RNA) where: Base-Base interactions energy: -890.364 where: short stacking energy: -365.602 Base-Backbone interact. energy: -0.497 local terms energy: -390.379580 where: bonds (distance) C4'-P energy: -74.875 bonds (distance) P-C4' energy: -71.903 flat angles C4'-P-C4' energy: -74.623 flat angles P-C4'-P energy: -55.670 tors. eta vs tors. theta energy: -113.308 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -1493.624356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.624356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.424356 (E_RNA) where: Base-Base interactions energy: -868.227 where: short stacking energy: -354.121 Base-Backbone interact. energy: -0.996 local terms energy: -365.201514 where: bonds (distance) C4'-P energy: -66.542 bonds (distance) P-C4' energy: -60.110 flat angles C4'-P-C4' energy: -75.105 flat angles P-C4'-P energy: -52.884 tors. eta vs tors. theta energy: -110.560 Dist. restrs. and SS energy: -259.200 (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: 7 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -1443.633288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.633288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.033288 (E_RNA) where: Base-Base interactions energy: -827.394 where: short stacking energy: -331.924 Base-Backbone interact. energy: -1.484 local terms energy: -359.155963 where: bonds (distance) C4'-P energy: -69.520 bonds (distance) P-C4' energy: -68.631 flat angles C4'-P-C4' energy: -74.116 flat angles P-C4'-P energy: -45.662 tors. eta vs tors. theta energy: -101.227 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -1425.975591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.975591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.175591 (E_RNA) where: Base-Base interactions energy: -832.206 where: short stacking energy: -352.306 Base-Backbone interact. energy: -2.136 local terms energy: -337.832993 where: bonds (distance) C4'-P energy: -65.814 bonds (distance) P-C4' energy: -58.630 flat angles C4'-P-C4' energy: -69.465 flat angles P-C4'-P energy: -50.134 tors. eta vs tors. theta energy: -93.790 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -1417.488026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.488026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.488026 (E_RNA) where: Base-Base interactions energy: -823.809 where: short stacking energy: -334.301 Base-Backbone interact. energy: -0.935 local terms energy: -340.744241 where: bonds (distance) C4'-P energy: -58.138 bonds (distance) P-C4' energy: -51.657 flat angles C4'-P-C4' energy: -74.161 flat angles P-C4'-P energy: -45.846 tors. eta vs tors. theta energy: -110.942 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -1384.759659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.759659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.759659 (E_RNA) where: Base-Base interactions energy: -793.221 where: short stacking energy: -335.943 Base-Backbone interact. energy: -2.627 local terms energy: -336.911972 where: bonds (distance) C4'-P energy: -61.855 bonds (distance) P-C4' energy: -55.203 flat angles C4'-P-C4' energy: -70.173 flat angles P-C4'-P energy: -51.648 tors. eta vs tors. theta energy: -98.033 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -1370.677661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.677661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.677661 (E_RNA) where: Base-Base interactions energy: -767.751 where: short stacking energy: -316.239 Base-Backbone interact. energy: 0.378 local terms energy: -351.305503 where: bonds (distance) C4'-P energy: -59.380 bonds (distance) P-C4' energy: -67.196 flat angles C4'-P-C4' energy: -76.191 flat angles P-C4'-P energy: -48.118 tors. eta vs tors. theta energy: -100.421 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -1342.838166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.838166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.038166 (E_RNA) where: Base-Base interactions energy: -801.440 where: short stacking energy: -322.230 Base-Backbone interact. energy: 1.298 local terms energy: -288.895789 where: bonds (distance) C4'-P energy: -44.828 bonds (distance) P-C4' energy: -51.758 flat angles C4'-P-C4' energy: -60.475 flat angles P-C4'-P energy: -32.869 tors. eta vs tors. theta energy: -98.966 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -1232.851588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.851588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.451588 (E_RNA) where: Base-Base interactions energy: -706.616 where: short stacking energy: -271.230 Base-Backbone interact. energy: -0.249 local terms energy: -268.587249 where: bonds (distance) C4'-P energy: -60.141 bonds (distance) P-C4' energy: -54.827 flat angles C4'-P-C4' energy: -54.936 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -71.149 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -1251.013769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.013769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.213769 (E_RNA) where: Base-Base interactions energy: -713.774 where: short stacking energy: -273.158 Base-Backbone interact. energy: -0.831 local terms energy: -291.608450 where: bonds (distance) C4'-P energy: -43.256 bonds (distance) P-C4' energy: -68.720 flat angles C4'-P-C4' energy: -62.992 flat angles P-C4'-P energy: -40.071 tors. eta vs tors. theta energy: -76.569 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1535.951110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.951110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.751110 (E_RNA) where: Base-Base interactions energy: -894.663 where: short stacking energy: -358.064 Base-Backbone interact. energy: 0.093 local terms energy: -382.181645 where: bonds (distance) C4'-P energy: -73.544 bonds (distance) P-C4' energy: -66.517 flat angles C4'-P-C4' energy: -79.212 flat angles P-C4'-P energy: -58.454 tors. eta vs tors. theta energy: -104.455 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -1480.238433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.238433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.438433 (E_RNA) where: Base-Base interactions energy: -854.925 where: short stacking energy: -356.992 Base-Backbone interact. energy: -0.869 local terms energy: -370.644658 where: bonds (distance) C4'-P energy: -64.791 bonds (distance) P-C4' energy: -61.723 flat angles C4'-P-C4' energy: -80.672 flat angles P-C4'-P energy: -55.030 tors. eta vs tors. theta energy: -108.429 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -1461.753369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.753369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.553369 (E_RNA) where: Base-Base interactions energy: -832.964 where: short stacking energy: -350.425 Base-Backbone interact. energy: -0.361 local terms energy: -378.228572 where: bonds (distance) C4'-P energy: -67.064 bonds (distance) P-C4' energy: -72.748 flat angles C4'-P-C4' energy: -77.638 flat angles P-C4'-P energy: -51.858 tors. eta vs tors. theta energy: -108.921 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -1427.160110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.160110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.560110 (E_RNA) where: Base-Base interactions energy: -815.016 where: short stacking energy: -353.518 Base-Backbone interact. energy: 1.483 local terms energy: -358.027165 where: bonds (distance) C4'-P energy: -62.987 bonds (distance) P-C4' energy: -68.380 flat angles C4'-P-C4' energy: -71.443 flat angles P-C4'-P energy: -49.468 tors. eta vs tors. theta energy: -105.749 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -1416.326418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.326418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.726418 (E_RNA) where: Base-Base interactions energy: -810.619 where: short stacking energy: -347.003 Base-Backbone interact. energy: 0.777 local terms energy: -350.884355 where: bonds (distance) C4'-P energy: -51.528 bonds (distance) P-C4' energy: -70.994 flat angles C4'-P-C4' energy: -69.348 flat angles P-C4'-P energy: -49.339 tors. eta vs tors. theta energy: -109.676 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -1381.405963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.405963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.005963 (E_RNA) where: Base-Base interactions energy: -805.173 where: short stacking energy: -329.211 Base-Backbone interact. energy: -0.947 local terms energy: -317.885072 where: bonds (distance) C4'-P energy: -48.258 bonds (distance) P-C4' energy: -52.062 flat angles C4'-P-C4' energy: -67.568 flat angles P-C4'-P energy: -48.343 tors. eta vs tors. theta energy: -101.653 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -1361.728530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.728530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.128530 (E_RNA) where: Base-Base interactions energy: -784.113 where: short stacking energy: -319.315 Base-Backbone interact. energy: 1.033 local terms energy: -323.048630 where: bonds (distance) C4'-P energy: -52.654 bonds (distance) P-C4' energy: -45.833 flat angles C4'-P-C4' energy: -70.502 flat angles P-C4'-P energy: -56.058 tors. eta vs tors. theta energy: -98.001 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -1325.845413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.845413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.445413 (E_RNA) where: Base-Base interactions energy: -749.547 where: short stacking energy: -291.715 Base-Backbone interact. energy: -0.694 local terms energy: -327.204156 where: bonds (distance) C4'-P energy: -60.164 bonds (distance) P-C4' energy: -64.978 flat angles C4'-P-C4' energy: -67.393 flat angles P-C4'-P energy: -44.358 tors. eta vs tors. theta energy: -90.310 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -1266.135311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.135311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.135311 (E_RNA) where: Base-Base interactions energy: -717.537 where: short stacking energy: -289.061 Base-Backbone interact. energy: -1.693 local terms energy: -294.906145 where: bonds (distance) C4'-P energy: -44.669 bonds (distance) P-C4' energy: -62.801 flat angles C4'-P-C4' energy: -59.311 flat angles P-C4'-P energy: -42.839 tors. eta vs tors. theta energy: -85.286 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -1208.843828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.843828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.443828 (E_RNA) where: Base-Base interactions energy: -675.980 where: short stacking energy: -264.565 Base-Backbone interact. energy: -1.352 local terms energy: -283.111324 where: bonds (distance) C4'-P energy: -54.798 bonds (distance) P-C4' energy: -56.909 flat angles C4'-P-C4' energy: -59.755 flat angles P-C4'-P energy: -42.051 tors. eta vs tors. theta energy: -69.599 Dist. restrs. and SS energy: -248.400 (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: 3 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1516.591337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.591337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.991337 (E_RNA) where: Base-Base interactions energy: -880.043 where: short stacking energy: -364.120 Base-Backbone interact. energy: -0.384 local terms energy: -380.564546 where: bonds (distance) C4'-P energy: -65.996 bonds (distance) P-C4' energy: -60.959 flat angles C4'-P-C4' energy: -83.392 flat angles P-C4'-P energy: -57.376 tors. eta vs tors. theta energy: -112.841 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1481.165457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.165457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.165457 (E_RNA) where: Base-Base interactions energy: -864.525 where: short stacking energy: -365.595 Base-Backbone interact. energy: 1.743 local terms energy: -366.383336 where: bonds (distance) C4'-P energy: -69.241 bonds (distance) P-C4' energy: -69.562 flat angles C4'-P-C4' energy: -81.074 flat angles P-C4'-P energy: -43.772 tors. eta vs tors. theta energy: -102.735 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -1471.311842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.311842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.711842 (E_RNA) where: Base-Base interactions energy: -843.776 where: short stacking energy: -355.787 Base-Backbone interact. energy: 0.858 local terms energy: -372.794282 where: bonds (distance) C4'-P energy: -70.706 bonds (distance) P-C4' energy: -74.890 flat angles C4'-P-C4' energy: -79.420 flat angles P-C4'-P energy: -44.918 tors. eta vs tors. theta energy: -102.861 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -1442.214111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.214111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.814111 (E_RNA) where: Base-Base interactions energy: -834.287 where: short stacking energy: -340.688 Base-Backbone interact. energy: -1.181 local terms energy: -349.346032 where: bonds (distance) C4'-P energy: -61.676 bonds (distance) P-C4' energy: -58.641 flat angles C4'-P-C4' energy: -79.537 flat angles P-C4'-P energy: -50.126 tors. eta vs tors. theta energy: -99.367 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -1396.472840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.472840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.072840 (E_RNA) where: Base-Base interactions energy: -791.830 where: short stacking energy: -321.202 Base-Backbone interact. energy: -1.578 local terms energy: -345.664636 where: bonds (distance) C4'-P energy: -53.518 bonds (distance) P-C4' energy: -58.334 flat angles C4'-P-C4' energy: -77.761 flat angles P-C4'-P energy: -51.152 tors. eta vs tors. theta energy: -104.900 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -1379.323086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.323086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.923086 (E_RNA) where: Base-Base interactions energy: -784.124 where: short stacking energy: -318.878 Base-Backbone interact. energy: -0.968 local terms energy: -336.830496 where: bonds (distance) C4'-P energy: -65.400 bonds (distance) P-C4' energy: -59.223 flat angles C4'-P-C4' energy: -66.868 flat angles P-C4'-P energy: -47.650 tors. eta vs tors. theta energy: -97.690 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -1341.309319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.309319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.309319 (E_RNA) where: Base-Base interactions energy: -764.519 where: short stacking energy: -304.045 Base-Backbone interact. energy: -1.462 local terms energy: -323.328491 where: bonds (distance) C4'-P energy: -63.293 bonds (distance) P-C4' energy: -64.241 flat angles C4'-P-C4' energy: -60.831 flat angles P-C4'-P energy: -44.249 tors. eta vs tors. theta energy: -90.714 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -1339.607875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.607875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.207875 (E_RNA) where: Base-Base interactions energy: -781.361 where: short stacking energy: -310.411 Base-Backbone interact. energy: -0.787 local terms energy: -300.059972 where: bonds (distance) C4'-P energy: -60.405 bonds (distance) P-C4' energy: -57.760 flat angles C4'-P-C4' energy: -64.575 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -90.092 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -1285.881979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.881979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.081979 (E_RNA) where: Base-Base interactions energy: -731.468 where: short stacking energy: -292.162 Base-Backbone interact. energy: -2.111 local terms energy: -307.503668 where: bonds (distance) C4'-P energy: -60.875 bonds (distance) P-C4' energy: -55.606 flat angles C4'-P-C4' energy: -72.514 flat angles P-C4'-P energy: -35.607 tors. eta vs tors. theta energy: -82.902 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -1207.400166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.400166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.400166 (E_RNA) where: Base-Base interactions energy: -706.273 where: short stacking energy: -263.768 Base-Backbone interact. energy: -1.925 local terms energy: -256.201395 where: bonds (distance) C4'-P energy: -47.190 bonds (distance) P-C4' energy: -43.575 flat angles C4'-P-C4' energy: -57.512 flat angles P-C4'-P energy: -36.836 tors. eta vs tors. theta energy: -71.089 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1546.034577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.034577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.834577 (E_RNA) where: Base-Base interactions energy: -901.911 where: short stacking energy: -363.394 Base-Backbone interact. energy: -0.806 local terms energy: -384.117577 where: bonds (distance) C4'-P energy: -66.319 bonds (distance) P-C4' energy: -65.723 flat angles C4'-P-C4' energy: -80.777 flat angles P-C4'-P energy: -52.572 tors. eta vs tors. theta energy: -118.726 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -1500.521739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.521739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.721739 (E_RNA) where: Base-Base interactions energy: -869.915 where: short stacking energy: -347.081 Base-Backbone interact. energy: -1.702 local terms energy: -375.104928 where: bonds (distance) C4'-P energy: -63.775 bonds (distance) P-C4' energy: -69.558 flat angles C4'-P-C4' energy: -72.086 flat angles P-C4'-P energy: -57.524 tors. eta vs tors. theta energy: -112.162 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -1461.741228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.741228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.541228 (E_RNA) where: Base-Base interactions energy: -843.572 where: short stacking energy: -334.569 Base-Backbone interact. energy: -1.395 local terms energy: -357.574557 where: bonds (distance) C4'-P energy: -70.672 bonds (distance) P-C4' energy: -73.248 flat angles C4'-P-C4' energy: -72.926 flat angles P-C4'-P energy: -39.942 tors. eta vs tors. theta energy: -100.787 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -1482.747535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.747535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.547535 (E_RNA) where: Base-Base interactions energy: -861.846 where: short stacking energy: -372.598 Base-Backbone interact. energy: -0.732 local terms energy: -360.969113 where: bonds (distance) C4'-P energy: -63.227 bonds (distance) P-C4' energy: -58.568 flat angles C4'-P-C4' energy: -76.738 flat angles P-C4'-P energy: -55.793 tors. eta vs tors. theta energy: -106.643 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -1405.772105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.772105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.572105 (E_RNA) where: Base-Base interactions energy: -818.539 where: short stacking energy: -332.000 Base-Backbone interact. energy: 0.956 local terms energy: -328.989337 where: bonds (distance) C4'-P energy: -54.898 bonds (distance) P-C4' energy: -55.643 flat angles C4'-P-C4' energy: -75.137 flat angles P-C4'-P energy: -46.153 tors. eta vs tors. theta energy: -97.159 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -1378.256330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.256330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.656330 (E_RNA) where: Base-Base interactions energy: -791.450 where: short stacking energy: -317.874 Base-Backbone interact. energy: -1.221 local terms energy: -329.985723 where: bonds (distance) C4'-P energy: -68.772 bonds (distance) P-C4' energy: -53.441 flat angles C4'-P-C4' energy: -62.378 flat angles P-C4'-P energy: -54.459 tors. eta vs tors. theta energy: -90.936 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -1351.847269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.847269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.047269 (E_RNA) where: Base-Base interactions energy: -754.498 where: short stacking energy: -307.874 Base-Backbone interact. energy: 2.468 local terms energy: -346.017484 where: bonds (distance) C4'-P energy: -67.873 bonds (distance) P-C4' energy: -58.898 flat angles C4'-P-C4' energy: -77.163 flat angles P-C4'-P energy: -43.311 tors. eta vs tors. theta energy: -98.771 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -1332.168029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.168029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.168029 (E_RNA) where: Base-Base interactions energy: -764.284 where: short stacking energy: -308.153 Base-Backbone interact. energy: -0.650 local terms energy: -315.233787 where: bonds (distance) C4'-P energy: -54.080 bonds (distance) P-C4' energy: -49.788 flat angles C4'-P-C4' energy: -70.493 flat angles P-C4'-P energy: -48.859 tors. eta vs tors. theta energy: -92.014 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -1309.055226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.055226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.655226 (E_RNA) where: Base-Base interactions energy: -757.471 where: short stacking energy: -317.258 Base-Backbone interact. energy: -0.061 local terms energy: -303.124107 where: bonds (distance) C4'-P energy: -43.681 bonds (distance) P-C4' energy: -51.516 flat angles C4'-P-C4' energy: -70.419 flat angles P-C4'-P energy: -45.746 tors. eta vs tors. theta energy: -91.762 Dist. restrs. and SS energy: -248.400 (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: 456 Temperature: 1.350000 Total energy: -1249.033839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.033839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.833839 (E_RNA) where: Base-Base interactions energy: -713.248 where: short stacking energy: -272.365 Base-Backbone interact. energy: -1.029 local terms energy: -284.557232 where: bonds (distance) C4'-P energy: -49.697 bonds (distance) P-C4' energy: -60.693 flat angles C4'-P-C4' energy: -61.848 flat angles P-C4'-P energy: -37.069 tors. eta vs tors. theta energy: -75.249 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1528.512132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.512132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.112132 (E_RNA) where: Base-Base interactions energy: -901.075 where: short stacking energy: -366.002 Base-Backbone interact. energy: -0.941 local terms energy: -369.095817 where: bonds (distance) C4'-P energy: -54.751 bonds (distance) P-C4' energy: -74.178 flat angles C4'-P-C4' energy: -81.878 flat angles P-C4'-P energy: -45.700 tors. eta vs tors. theta energy: -112.589 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -1488.256934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.256934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.856934 (E_RNA) where: Base-Base interactions energy: -862.472 where: short stacking energy: -353.280 Base-Backbone interact. energy: 1.739 local terms energy: -370.123681 where: bonds (distance) C4'-P energy: -60.880 bonds (distance) P-C4' energy: -65.114 flat angles C4'-P-C4' energy: -82.226 flat angles P-C4'-P energy: -54.053 tors. eta vs tors. theta energy: -107.850 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -1468.198885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.198885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.998885 (E_RNA) where: Base-Base interactions energy: -863.078 where: short stacking energy: -358.558 Base-Backbone interact. energy: 0.066 local terms energy: -345.987129 where: bonds (distance) C4'-P energy: -60.472 bonds (distance) P-C4' energy: -57.597 flat angles C4'-P-C4' energy: -72.322 flat angles P-C4'-P energy: -47.241 tors. eta vs tors. theta energy: -108.355 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -1464.644649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.644649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.844649 (E_RNA) where: Base-Base interactions energy: -851.849 where: short stacking energy: -359.773 Base-Backbone interact. energy: -2.470 local terms energy: -356.525561 where: bonds (distance) C4'-P energy: -63.683 bonds (distance) P-C4' energy: -61.671 flat angles C4'-P-C4' energy: -77.491 flat angles P-C4'-P energy: -43.373 tors. eta vs tors. theta energy: -110.307 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -1416.158784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.158784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.558784 (E_RNA) where: Base-Base interactions energy: -812.657 where: short stacking energy: -329.725 Base-Backbone interact. energy: -0.575 local terms energy: -347.325991 where: bonds (distance) C4'-P energy: -59.922 bonds (distance) P-C4' energy: -58.399 flat angles C4'-P-C4' energy: -72.545 flat angles P-C4'-P energy: -52.020 tors. eta vs tors. theta energy: -104.441 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -1356.354369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.354369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.954369 (E_RNA) where: Base-Base interactions energy: -793.554 where: short stacking energy: -315.903 Base-Backbone interact. energy: -2.488 local terms energy: -311.912038 where: bonds (distance) C4'-P energy: -59.792 bonds (distance) P-C4' energy: -51.167 flat angles C4'-P-C4' energy: -73.575 flat angles P-C4'-P energy: -38.867 tors. eta vs tors. theta energy: -88.512 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -1357.741985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.741985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.941985 (E_RNA) where: Base-Base interactions energy: -793.803 where: short stacking energy: -344.109 Base-Backbone interact. energy: -0.573 local terms energy: -309.565933 where: bonds (distance) C4'-P energy: -48.794 bonds (distance) P-C4' energy: -56.687 flat angles C4'-P-C4' energy: -60.317 flat angles P-C4'-P energy: -43.188 tors. eta vs tors. theta energy: -100.580 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -1332.478083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.478083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.278083 (E_RNA) where: Base-Base interactions energy: -738.444 where: short stacking energy: -302.695 Base-Backbone interact. energy: -0.582 local terms energy: -334.252684 where: bonds (distance) C4'-P energy: -52.566 bonds (distance) P-C4' energy: -64.264 flat angles C4'-P-C4' energy: -75.121 flat angles P-C4'-P energy: -42.594 tors. eta vs tors. theta energy: -99.707 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -1281.045074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.045074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.445074 (E_RNA) where: Base-Base interactions energy: -724.210 where: short stacking energy: -283.256 Base-Backbone interact. energy: 4.137 local terms energy: -305.371690 where: bonds (distance) C4'-P energy: -54.802 bonds (distance) P-C4' energy: -54.443 flat angles C4'-P-C4' energy: -66.285 flat angles P-C4'-P energy: -39.559 tors. eta vs tors. theta energy: -90.283 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -1250.576783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.576783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.776783 (E_RNA) where: Base-Base interactions energy: -720.901 where: short stacking energy: -282.438 Base-Backbone interact. energy: -1.443 local terms energy: -274.432309 where: bonds (distance) C4'-P energy: -47.003 bonds (distance) P-C4' energy: -53.951 flat angles C4'-P-C4' energy: -55.561 flat angles P-C4'-P energy: -42.081 tors. eta vs tors. theta energy: -75.835 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1545.794265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.794265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.394265 (E_RNA) where: Base-Base interactions energy: -892.375 where: short stacking energy: -359.671 Base-Backbone interact. energy: -1.707 local terms energy: -394.312868 where: bonds (distance) C4'-P energy: -68.050 bonds (distance) P-C4' energy: -73.644 flat angles C4'-P-C4' energy: -80.901 flat angles P-C4'-P energy: -58.314 tors. eta vs tors. theta energy: -113.403 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -1468.575595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.575595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.775595 (E_RNA) where: Base-Base interactions energy: -838.278 where: short stacking energy: -337.405 Base-Backbone interact. energy: -0.939 local terms energy: -375.558813 where: bonds (distance) C4'-P energy: -74.761 bonds (distance) P-C4' energy: -69.987 flat angles C4'-P-C4' energy: -73.824 flat angles P-C4'-P energy: -54.929 tors. eta vs tors. theta energy: -102.058 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -1479.277992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.277992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.477992 (E_RNA) where: Base-Base interactions energy: -853.289 where: short stacking energy: -356.365 Base-Backbone interact. energy: -1.823 local terms energy: -370.365993 where: bonds (distance) C4'-P energy: -66.650 bonds (distance) P-C4' energy: -67.668 flat angles C4'-P-C4' energy: -79.608 flat angles P-C4'-P energy: -42.190 tors. eta vs tors. theta energy: -114.250 Dist. restrs. and SS energy: -253.800 (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: 10 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -1438.953264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.953264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.353264 (E_RNA) where: Base-Base interactions energy: -835.032 where: short stacking energy: -344.021 Base-Backbone interact. energy: -0.395 local terms energy: -347.926551 where: bonds (distance) C4'-P energy: -60.033 bonds (distance) P-C4' energy: -56.442 flat angles C4'-P-C4' energy: -75.337 flat angles P-C4'-P energy: -49.084 tors. eta vs tors. theta energy: -107.031 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -1400.334594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.334594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.534594 (E_RNA) where: Base-Base interactions energy: -804.555 where: short stacking energy: -328.474 Base-Backbone interact. energy: -1.698 local terms energy: -340.280823 where: bonds (distance) C4'-P energy: -58.838 bonds (distance) P-C4' energy: -66.543 flat angles C4'-P-C4' energy: -72.152 flat angles P-C4'-P energy: -51.528 tors. eta vs tors. theta energy: -91.220 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -1383.721552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.721552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.921552 (E_RNA) where: Base-Base interactions energy: -788.363 where: short stacking energy: -314.426 Base-Backbone interact. energy: 0.301 local terms energy: -341.859374 where: bonds (distance) C4'-P energy: -68.908 bonds (distance) P-C4' energy: -56.441 flat angles C4'-P-C4' energy: -67.997 flat angles P-C4'-P energy: -45.505 tors. eta vs tors. theta energy: -103.008 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -1339.114378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.114378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.914378 (E_RNA) where: Base-Base interactions energy: -750.951 where: short stacking energy: -305.352 Base-Backbone interact. energy: -0.928 local terms energy: -328.034835 where: bonds (distance) C4'-P energy: -59.639 bonds (distance) P-C4' energy: -61.945 flat angles C4'-P-C4' energy: -63.853 flat angles P-C4'-P energy: -47.010 tors. eta vs tors. theta energy: -95.587 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -1351.477856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.477856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.677856 (E_RNA) where: Base-Base interactions energy: -764.244 where: short stacking energy: -317.570 Base-Backbone interact. energy: -0.152 local terms energy: -333.282230 where: bonds (distance) C4'-P energy: -64.890 bonds (distance) P-C4' energy: -60.009 flat angles C4'-P-C4' energy: -71.394 flat angles P-C4'-P energy: -39.840 tors. eta vs tors. theta energy: -97.150 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -1251.059012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.059012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.459012 (E_RNA) where: Base-Base interactions energy: -704.745 where: short stacking energy: -286.382 Base-Backbone interact. energy: -1.101 local terms energy: -298.612781 where: bonds (distance) C4'-P energy: -59.129 bonds (distance) P-C4' energy: -51.686 flat angles C4'-P-C4' energy: -59.351 flat angles P-C4'-P energy: -43.130 tors. eta vs tors. theta energy: -85.316 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -1267.881612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.881612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.681612 (E_RNA) where: Base-Base interactions energy: -712.267 where: short stacking energy: -281.698 Base-Backbone interact. energy: 2.294 local terms energy: -307.709027 where: bonds (distance) C4'-P energy: -57.418 bonds (distance) P-C4' energy: -60.612 flat angles C4'-P-C4' energy: -59.464 flat angles P-C4'-P energy: -45.266 tors. eta vs tors. theta energy: -84.949 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1527.951956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.951956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.751956 (E_RNA) where: Base-Base interactions energy: -885.627 where: short stacking energy: -365.403 Base-Backbone interact. energy: -0.704 local terms energy: -382.420720 where: bonds (distance) C4'-P energy: -68.992 bonds (distance) P-C4' energy: -64.079 flat angles C4'-P-C4' energy: -79.577 flat angles P-C4'-P energy: -58.909 tors. eta vs tors. theta energy: -110.864 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -1477.024578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.024578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.824578 (E_RNA) where: Base-Base interactions energy: -847.947 where: short stacking energy: -337.007 Base-Backbone interact. energy: -1.210 local terms energy: -368.667560 where: bonds (distance) C4'-P energy: -62.766 bonds (distance) P-C4' energy: -69.890 flat angles C4'-P-C4' energy: -87.473 flat angles P-C4'-P energy: -49.590 tors. eta vs tors. theta energy: -98.949 Dist. restrs. and SS energy: -259.200 (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: 7 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -1489.698012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.698012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.298012 (E_RNA) where: Base-Base interactions energy: -855.883 where: short stacking energy: -369.454 Base-Backbone interact. energy: -1.762 local terms energy: -374.652552 where: bonds (distance) C4'-P energy: -68.482 bonds (distance) P-C4' energy: -67.551 flat angles C4'-P-C4' energy: -74.763 flat angles P-C4'-P energy: -52.413 tors. eta vs tors. theta energy: -111.443 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -1451.208381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.208381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.808381 (E_RNA) where: Base-Base interactions energy: -818.740 where: short stacking energy: -346.861 Base-Backbone interact. energy: -1.284 local terms energy: -373.784307 where: bonds (distance) C4'-P energy: -68.192 bonds (distance) P-C4' energy: -57.106 flat angles C4'-P-C4' energy: -82.155 flat angles P-C4'-P energy: -53.505 tors. eta vs tors. theta energy: -112.826 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -1395.640484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.640484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.440484 (E_RNA) where: Base-Base interactions energy: -792.016 where: short stacking energy: -320.934 Base-Backbone interact. energy: -0.644 local terms energy: -352.780310 where: bonds (distance) C4'-P energy: -62.840 bonds (distance) P-C4' energy: -71.603 flat angles C4'-P-C4' energy: -76.652 flat angles P-C4'-P energy: -45.535 tors. eta vs tors. theta energy: -96.150 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -1392.743073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.743073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.543073 (E_RNA) where: Base-Base interactions energy: -801.527 where: short stacking energy: -336.188 Base-Backbone interact. energy: -0.451 local terms energy: -331.564625 where: bonds (distance) C4'-P energy: -58.174 bonds (distance) P-C4' energy: -51.133 flat angles C4'-P-C4' energy: -69.640 flat angles P-C4'-P energy: -50.419 tors. eta vs tors. theta energy: -102.199 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -1359.356392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.356392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.956392 (E_RNA) where: Base-Base interactions energy: -782.937 where: short stacking energy: -318.642 Base-Backbone interact. energy: -0.298 local terms energy: -318.721340 where: bonds (distance) C4'-P energy: -57.703 bonds (distance) P-C4' energy: -52.048 flat angles C4'-P-C4' energy: -68.322 flat angles P-C4'-P energy: -47.975 tors. eta vs tors. theta energy: -92.673 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -1351.286678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.286678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.286678 (E_RNA) where: Base-Base interactions energy: -795.724 where: short stacking energy: -328.287 Base-Backbone interact. energy: -0.685 local terms energy: -311.876833 where: bonds (distance) C4'-P energy: -51.680 bonds (distance) P-C4' energy: -49.118 flat angles C4'-P-C4' energy: -73.783 flat angles P-C4'-P energy: -39.053 tors. eta vs tors. theta energy: -98.243 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -1245.136651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.136651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.336651 (E_RNA) where: Base-Base interactions energy: -684.348 where: short stacking energy: -270.490 Base-Backbone interact. energy: -2.203 local terms energy: -304.785244 where: bonds (distance) C4'-P energy: -49.434 bonds (distance) P-C4' energy: -56.670 flat angles C4'-P-C4' energy: -70.971 flat angles P-C4'-P energy: -42.188 tors. eta vs tors. theta energy: -85.522 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -1247.437099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.437099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.637099 (E_RNA) where: Base-Base interactions energy: -718.948 where: short stacking energy: -303.259 Base-Backbone interact. energy: -1.042 local terms energy: -282.646855 where: bonds (distance) C4'-P energy: -61.821 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -63.716 flat angles P-C4'-P energy: -45.332 tors. eta vs tors. theta energy: -81.379 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1513.284782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.284782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.884782 (E_RNA) where: Base-Base interactions energy: -877.790 where: short stacking energy: -355.874 Base-Backbone interact. energy: -2.076 local terms energy: -376.019106 where: bonds (distance) C4'-P energy: -63.620 bonds (distance) P-C4' energy: -70.289 flat angles C4'-P-C4' energy: -79.403 flat angles P-C4'-P energy: -52.820 tors. eta vs tors. theta energy: -109.886 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -1471.781955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.781955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.781955 (E_RNA) where: Base-Base interactions energy: -851.243 where: short stacking energy: -365.811 Base-Backbone interact. energy: -0.846 local terms energy: -367.693497 where: bonds (distance) C4'-P energy: -69.595 bonds (distance) P-C4' energy: -57.886 flat angles C4'-P-C4' energy: -79.708 flat angles P-C4'-P energy: -52.845 tors. eta vs tors. theta energy: -107.659 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -1480.628849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.628849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.828849 (E_RNA) where: Base-Base interactions energy: -869.842 where: short stacking energy: -363.242 Base-Backbone interact. energy: -1.079 local terms energy: -355.907612 where: bonds (distance) C4'-P energy: -60.532 bonds (distance) P-C4' energy: -62.017 flat angles C4'-P-C4' energy: -79.634 flat angles P-C4'-P energy: -40.474 tors. eta vs tors. theta energy: -113.251 Dist. restrs. and SS energy: -253.800 (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: 10 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -1448.198597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.198597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.398597 (E_RNA) where: Base-Base interactions energy: -848.977 where: short stacking energy: -355.162 Base-Backbone interact. energy: 1.286 local terms energy: -346.707571 where: bonds (distance) C4'-P energy: -49.331 bonds (distance) P-C4' energy: -64.843 flat angles C4'-P-C4' energy: -73.554 flat angles P-C4'-P energy: -52.473 tors. eta vs tors. theta energy: -106.506 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -1384.452306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.452306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.052306 (E_RNA) where: Base-Base interactions energy: -786.438 where: short stacking energy: -315.714 Base-Backbone interact. energy: -0.294 local terms energy: -340.320697 where: bonds (distance) C4'-P energy: -62.978 bonds (distance) P-C4' energy: -63.501 flat angles C4'-P-C4' energy: -64.341 flat angles P-C4'-P energy: -52.727 tors. eta vs tors. theta energy: -96.774 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -1376.090180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.090180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.690180 (E_RNA) where: Base-Base interactions energy: -781.907 where: short stacking energy: -329.061 Base-Backbone interact. energy: 1.051 local terms energy: -346.833916 where: bonds (distance) C4'-P energy: -62.598 bonds (distance) P-C4' energy: -65.080 flat angles C4'-P-C4' energy: -76.078 flat angles P-C4'-P energy: -49.104 tors. eta vs tors. theta energy: -93.974 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -1361.602186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.602186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.602186 (E_RNA) where: Base-Base interactions energy: -766.829 where: short stacking energy: -315.886 Base-Backbone interact. energy: -0.642 local terms energy: -342.131294 where: bonds (distance) C4'-P energy: -64.225 bonds (distance) P-C4' energy: -60.211 flat angles C4'-P-C4' energy: -67.712 flat angles P-C4'-P energy: -57.497 tors. eta vs tors. theta energy: -92.485 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -1346.268217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.268217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.468217 (E_RNA) where: Base-Base interactions energy: -761.597 where: short stacking energy: -303.759 Base-Backbone interact. energy: -1.917 local terms energy: -328.954287 where: bonds (distance) C4'-P energy: -60.288 bonds (distance) P-C4' energy: -64.232 flat angles C4'-P-C4' energy: -68.775 flat angles P-C4'-P energy: -44.012 tors. eta vs tors. theta energy: -91.646 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -1297.648586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.648586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.848586 (E_RNA) where: Base-Base interactions energy: -750.053 where: short stacking energy: -298.035 Base-Backbone interact. energy: -0.253 local terms energy: -293.542953 where: bonds (distance) C4'-P energy: -56.682 bonds (distance) P-C4' energy: -57.941 flat angles C4'-P-C4' energy: -55.461 flat angles P-C4'-P energy: -42.229 tors. eta vs tors. theta energy: -81.230 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -1236.233762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.233762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.833762 (E_RNA) where: Base-Base interactions energy: -713.048 where: short stacking energy: -287.881 Base-Backbone interact. energy: 0.115 local terms energy: -265.900969 where: bonds (distance) C4'-P energy: -49.438 bonds (distance) P-C4' energy: -43.545 flat angles C4'-P-C4' energy: -65.561 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -80.920 Dist. restrs. and SS energy: -257.400 (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: 3 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1542.452373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.452373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.052373 (E_RNA) where: Base-Base interactions energy: -904.507 where: short stacking energy: -372.186 Base-Backbone interact. energy: -1.301 local terms energy: -379.244169 where: bonds (distance) C4'-P energy: -63.697 bonds (distance) P-C4' energy: -69.208 flat angles C4'-P-C4' energy: -77.347 flat angles P-C4'-P energy: -58.280 tors. eta vs tors. theta energy: -110.712 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -1493.403594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.403594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.803594 (E_RNA) where: Base-Base interactions energy: -860.868 where: short stacking energy: -356.001 Base-Backbone interact. energy: -0.064 local terms energy: -376.871029 where: bonds (distance) C4'-P energy: -62.516 bonds (distance) P-C4' energy: -58.596 flat angles C4'-P-C4' energy: -82.133 flat angles P-C4'-P energy: -56.471 tors. eta vs tors. theta energy: -117.154 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -1458.124084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.124084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.124084 (E_RNA) where: Base-Base interactions energy: -846.947 where: short stacking energy: -349.080 Base-Backbone interact. energy: -1.598 local terms energy: -357.579859 where: bonds (distance) C4'-P energy: -62.788 bonds (distance) P-C4' energy: -69.388 flat angles C4'-P-C4' energy: -74.681 flat angles P-C4'-P energy: -46.257 tors. eta vs tors. theta energy: -104.465 Dist. restrs. and SS energy: -252.000 (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: 10 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -1458.528100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.528100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.128100 (E_RNA) where: Base-Base interactions energy: -839.272 where: short stacking energy: -347.720 Base-Backbone interact. energy: -1.349 local terms energy: -360.506768 where: bonds (distance) C4'-P energy: -62.572 bonds (distance) P-C4' energy: -66.845 flat angles C4'-P-C4' energy: -75.242 flat angles P-C4'-P energy: -51.296 tors. eta vs tors. theta energy: -104.553 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -1381.797051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.797051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.997051 (E_RNA) where: Base-Base interactions energy: -801.881 where: short stacking energy: -327.155 Base-Backbone interact. energy: 0.135 local terms energy: -326.250913 where: bonds (distance) C4'-P energy: -56.923 bonds (distance) P-C4' energy: -58.113 flat angles C4'-P-C4' energy: -66.790 flat angles P-C4'-P energy: -43.193 tors. eta vs tors. theta energy: -101.232 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -1380.679085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.679085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.479085 (E_RNA) where: Base-Base interactions energy: -782.836 where: short stacking energy: -328.279 Base-Backbone interact. energy: -0.843 local terms energy: -346.800078 where: bonds (distance) C4'-P energy: -71.271 bonds (distance) P-C4' energy: -60.159 flat angles C4'-P-C4' energy: -74.869 flat angles P-C4'-P energy: -36.200 tors. eta vs tors. theta energy: -104.302 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -1348.001156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.001156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.401156 (E_RNA) where: Base-Base interactions energy: -770.964 where: short stacking energy: -315.411 Base-Backbone interact. energy: -1.077 local terms energy: -320.359904 where: bonds (distance) C4'-P energy: -56.729 bonds (distance) P-C4' energy: -47.216 flat angles C4'-P-C4' energy: -66.654 flat angles P-C4'-P energy: -50.881 tors. eta vs tors. theta energy: -98.879 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -1296.767285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.767285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.567285 (E_RNA) where: Base-Base interactions energy: -743.687 where: short stacking energy: -306.927 Base-Backbone interact. energy: -0.439 local terms energy: -311.441689 where: bonds (distance) C4'-P energy: -64.097 bonds (distance) P-C4' energy: -50.206 flat angles C4'-P-C4' energy: -62.851 flat angles P-C4'-P energy: -44.812 tors. eta vs tors. theta energy: -89.475 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -1290.776158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.776158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.576158 (E_RNA) where: Base-Base interactions energy: -725.734 where: short stacking energy: -304.903 Base-Backbone interact. energy: 2.601 local terms energy: -317.443099 where: bonds (distance) C4'-P energy: -62.997 bonds (distance) P-C4' energy: -57.484 flat angles C4'-P-C4' energy: -67.438 flat angles P-C4'-P energy: -40.519 tors. eta vs tors. theta energy: -89.005 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -1244.560092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.560092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.360092 (E_RNA) where: Base-Base interactions energy: -724.047 where: short stacking energy: -291.539 Base-Backbone interact. energy: -0.785 local terms energy: -278.528134 where: bonds (distance) C4'-P energy: -49.481 bonds (distance) P-C4' energy: -50.166 flat angles C4'-P-C4' energy: -57.022 flat angles P-C4'-P energy: -38.383 tors. eta vs tors. theta energy: -83.477 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -1510.299690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.299690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.499690 (E_RNA) where: Base-Base interactions energy: -882.454 where: short stacking energy: -389.679 Base-Backbone interact. energy: -0.070 local terms energy: -373.975755 where: bonds (distance) C4'-P energy: -58.981 bonds (distance) P-C4' energy: -71.376 flat angles C4'-P-C4' energy: -79.271 flat angles P-C4'-P energy: -52.092 tors. eta vs tors. theta energy: -112.255 Dist. restrs. and SS energy: -253.800 (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: 3 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -1514.680049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.680049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.480049 (E_RNA) where: Base-Base interactions energy: -901.417 where: short stacking energy: -378.163 Base-Backbone interact. energy: -1.261 local terms energy: -361.801872 where: bonds (distance) C4'-P energy: -59.658 bonds (distance) P-C4' energy: -66.066 flat angles C4'-P-C4' energy: -68.672 flat angles P-C4'-P energy: -49.808 tors. eta vs tors. theta energy: -117.598 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -1449.657406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.657406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.257406 (E_RNA) where: Base-Base interactions energy: -836.347 where: short stacking energy: -352.807 Base-Backbone interact. energy: -1.326 local terms energy: -354.584735 where: bonds (distance) C4'-P energy: -60.569 bonds (distance) P-C4' energy: -66.152 flat angles C4'-P-C4' energy: -76.917 flat angles P-C4'-P energy: -51.320 tors. eta vs tors. theta energy: -99.627 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -1427.510253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.510253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.910253 (E_RNA) where: Base-Base interactions energy: -827.194 where: short stacking energy: -341.700 Base-Backbone interact. energy: -0.544 local terms energy: -344.171735 where: bonds (distance) C4'-P energy: -62.103 bonds (distance) P-C4' energy: -60.177 flat angles C4'-P-C4' energy: -72.197 flat angles P-C4'-P energy: -46.955 tors. eta vs tors. theta energy: -102.740 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -1400.866507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.866507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.866507 (E_RNA) where: Base-Base interactions energy: -807.605 where: short stacking energy: -320.863 Base-Backbone interact. energy: 2.872 local terms energy: -344.133870 where: bonds (distance) C4'-P energy: -56.905 bonds (distance) P-C4' energy: -64.669 flat angles C4'-P-C4' energy: -72.568 flat angles P-C4'-P energy: -46.076 tors. eta vs tors. theta energy: -103.916 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -1390.095952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.095952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.095952 (E_RNA) where: Base-Base interactions energy: -785.670 where: short stacking energy: -332.386 Base-Backbone interact. energy: 1.078 local terms energy: -353.503746 where: bonds (distance) C4'-P energy: -59.231 bonds (distance) P-C4' energy: -67.293 flat angles C4'-P-C4' energy: -76.096 flat angles P-C4'-P energy: -51.857 tors. eta vs tors. theta energy: -99.026 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -1315.197483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.197483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.597483 (E_RNA) where: Base-Base interactions energy: -749.806 where: short stacking energy: -307.570 Base-Backbone interact. energy: 2.268 local terms energy: -312.059297 where: bonds (distance) C4'-P energy: -54.969 bonds (distance) P-C4' energy: -58.105 flat angles C4'-P-C4' energy: -62.963 flat angles P-C4'-P energy: -40.298 tors. eta vs tors. theta energy: -95.725 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -1264.123345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.123345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.923345 (E_RNA) where: Base-Base interactions energy: -708.180 where: short stacking energy: -283.967 Base-Backbone interact. energy: -1.082 local terms energy: -295.661807 where: bonds (distance) C4'-P energy: -50.232 bonds (distance) P-C4' energy: -56.834 flat angles C4'-P-C4' energy: -58.622 flat angles P-C4'-P energy: -44.977 tors. eta vs tors. theta energy: -84.997 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -1276.732459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.732459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.132459 (E_RNA) where: Base-Base interactions energy: -731.098 where: short stacking energy: -297.715 Base-Backbone interact. energy: -1.182 local terms energy: -297.852266 where: bonds (distance) C4'-P energy: -52.085 bonds (distance) P-C4' energy: -52.251 flat angles C4'-P-C4' energy: -72.348 flat angles P-C4'-P energy: -37.089 tors. eta vs tors. theta energy: -84.078 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -1245.668964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.668964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.868964 (E_RNA) where: Base-Base interactions energy: -694.484 where: short stacking energy: -285.388 Base-Backbone interact. energy: -1.300 local terms energy: -296.085205 where: bonds (distance) C4'-P energy: -58.402 bonds (distance) P-C4' energy: -54.874 flat angles C4'-P-C4' energy: -61.563 flat angles P-C4'-P energy: -42.661 tors. eta vs tors. theta energy: -78.585 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1519.639362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.639362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.439362 (E_RNA) where: Base-Base interactions energy: -883.179 where: short stacking energy: -367.683 Base-Backbone interact. energy: -0.467 local terms energy: -376.793425 where: bonds (distance) C4'-P energy: -64.531 bonds (distance) P-C4' energy: -69.697 flat angles C4'-P-C4' energy: -76.163 flat angles P-C4'-P energy: -53.368 tors. eta vs tors. theta energy: -113.034 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -1499.422417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.422417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.822417 (E_RNA) where: Base-Base interactions energy: -880.533 where: short stacking energy: -374.858 Base-Backbone interact. energy: -0.681 local terms energy: -362.607645 where: bonds (distance) C4'-P energy: -58.060 bonds (distance) P-C4' energy: -59.958 flat angles C4'-P-C4' energy: -74.610 flat angles P-C4'-P energy: -56.131 tors. eta vs tors. theta energy: -113.848 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -1507.331461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.331461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.131461 (E_RNA) where: Base-Base interactions energy: -889.521 where: short stacking energy: -355.505 Base-Backbone interact. energy: -0.621 local terms energy: -357.990068 where: bonds (distance) C4'-P energy: -54.479 bonds (distance) P-C4' energy: -72.122 flat angles C4'-P-C4' energy: -73.573 flat angles P-C4'-P energy: -48.874 tors. eta vs tors. theta energy: -108.943 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -1436.583442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.583442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.983442 (E_RNA) where: Base-Base interactions energy: -825.996 where: short stacking energy: -329.257 Base-Backbone interact. energy: -0.518 local terms energy: -354.469426 where: bonds (distance) C4'-P energy: -61.544 bonds (distance) P-C4' energy: -67.125 flat angles C4'-P-C4' energy: -71.648 flat angles P-C4'-P energy: -51.195 tors. eta vs tors. theta energy: -102.957 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -1381.882961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.882961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.482961 (E_RNA) where: Base-Base interactions energy: -790.598 where: short stacking energy: -314.371 Base-Backbone interact. energy: 0.494 local terms energy: -334.379138 where: bonds (distance) C4'-P energy: -52.778 bonds (distance) P-C4' energy: -67.064 flat angles C4'-P-C4' energy: -63.746 flat angles P-C4'-P energy: -56.173 tors. eta vs tors. theta energy: -94.619 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -1378.092655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.092655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.892655 (E_RNA) where: Base-Base interactions energy: -782.736 where: short stacking energy: -321.139 Base-Backbone interact. energy: -0.787 local terms energy: -335.369535 where: bonds (distance) C4'-P energy: -56.172 bonds (distance) P-C4' energy: -62.007 flat angles C4'-P-C4' energy: -67.471 flat angles P-C4'-P energy: -48.567 tors. eta vs tors. theta energy: -101.152 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -1344.589422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.589422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.789422 (E_RNA) where: Base-Base interactions energy: -771.943 where: short stacking energy: -302.035 Base-Backbone interact. energy: 2.322 local terms energy: -321.168064 where: bonds (distance) C4'-P energy: -58.367 bonds (distance) P-C4' energy: -70.916 flat angles C4'-P-C4' energy: -61.303 flat angles P-C4'-P energy: -38.371 tors. eta vs tors. theta energy: -92.212 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -1326.366437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.366437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.766437 (E_RNA) where: Base-Base interactions energy: -778.487 where: short stacking energy: -308.860 Base-Backbone interact. energy: 1.600 local terms energy: -302.879178 where: bonds (distance) C4'-P energy: -57.451 bonds (distance) P-C4' energy: -41.506 flat angles C4'-P-C4' energy: -60.294 flat angles P-C4'-P energy: -51.417 tors. eta vs tors. theta energy: -92.212 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -1272.728060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.728060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.928060 (E_RNA) where: Base-Base interactions energy: -706.182 where: short stacking energy: -278.475 Base-Backbone interact. energy: -0.458 local terms energy: -321.287415 where: bonds (distance) C4'-P energy: -51.344 bonds (distance) P-C4' energy: -69.501 flat angles C4'-P-C4' energy: -69.638 flat angles P-C4'-P energy: -46.339 tors. eta vs tors. theta energy: -84.466 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -1246.368847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.368847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.968847 (E_RNA) where: Base-Base interactions energy: -700.016 where: short stacking energy: -262.890 Base-Backbone interact. energy: 0.358 local terms energy: -298.310868 where: bonds (distance) C4'-P energy: -48.799 bonds (distance) P-C4' energy: -65.276 flat angles C4'-P-C4' energy: -63.772 flat angles P-C4'-P energy: -41.436 tors. eta vs tors. theta energy: -79.028 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1521.118425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.118425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.918425 (E_RNA) where: Base-Base interactions energy: -864.806 where: short stacking energy: -364.441 Base-Backbone interact. energy: -1.611 local terms energy: -395.500955 where: bonds (distance) C4'-P energy: -71.386 bonds (distance) P-C4' energy: -77.080 flat angles C4'-P-C4' energy: -75.246 flat angles P-C4'-P energy: -61.013 tors. eta vs tors. theta energy: -110.775 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -1517.004407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.004407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.604407 (E_RNA) where: Base-Base interactions energy: -881.551 where: short stacking energy: -373.068 Base-Backbone interact. energy: -0.232 local terms energy: -377.821274 where: bonds (distance) C4'-P energy: -66.556 bonds (distance) P-C4' energy: -67.612 flat angles C4'-P-C4' energy: -78.987 flat angles P-C4'-P energy: -54.403 tors. eta vs tors. theta energy: -110.264 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -1495.472590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.472590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.272590 (E_RNA) where: Base-Base interactions energy: -876.982 where: short stacking energy: -346.955 Base-Backbone interact. energy: 2.627 local terms energy: -361.917562 where: bonds (distance) C4'-P energy: -53.081 bonds (distance) P-C4' energy: -70.739 flat angles C4'-P-C4' energy: -74.065 flat angles P-C4'-P energy: -53.917 tors. eta vs tors. theta energy: -110.114 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -1429.236040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.236040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.236040 (E_RNA) where: Base-Base interactions energy: -814.567 where: short stacking energy: -339.565 Base-Backbone interact. energy: -0.400 local terms energy: -362.269028 where: bonds (distance) C4'-P energy: -55.951 bonds (distance) P-C4' energy: -68.176 flat angles C4'-P-C4' energy: -78.513 flat angles P-C4'-P energy: -57.371 tors. eta vs tors. theta energy: -102.258 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -1417.778169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.778169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.178169 (E_RNA) where: Base-Base interactions energy: -805.602 where: short stacking energy: -336.490 Base-Backbone interact. energy: -0.443 local terms energy: -356.133067 where: bonds (distance) C4'-P energy: -69.331 bonds (distance) P-C4' energy: -63.857 flat angles C4'-P-C4' energy: -69.574 flat angles P-C4'-P energy: -50.064 tors. eta vs tors. theta energy: -103.308 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -1402.990513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.990513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.190513 (E_RNA) where: Base-Base interactions energy: -808.738 where: short stacking energy: -320.437 Base-Backbone interact. energy: -0.753 local terms energy: -339.699522 where: bonds (distance) C4'-P energy: -67.847 bonds (distance) P-C4' energy: -57.813 flat angles C4'-P-C4' energy: -61.622 flat angles P-C4'-P energy: -55.036 tors. eta vs tors. theta energy: -97.381 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -1353.121520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.121520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.521520 (E_RNA) where: Base-Base interactions energy: -794.634 where: short stacking energy: -311.066 Base-Backbone interact. energy: -0.569 local terms energy: -302.318321 where: bonds (distance) C4'-P energy: -56.601 bonds (distance) P-C4' energy: -58.671 flat angles C4'-P-C4' energy: -63.357 flat angles P-C4'-P energy: -35.705 tors. eta vs tors. theta energy: -87.984 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -1354.034816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.034816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.034816 (E_RNA) where: Base-Base interactions energy: -778.089 where: short stacking energy: -325.625 Base-Backbone interact. energy: -0.106 local terms energy: -323.839359 where: bonds (distance) C4'-P energy: -56.468 bonds (distance) P-C4' energy: -49.138 flat angles C4'-P-C4' energy: -62.290 flat angles P-C4'-P energy: -51.248 tors. eta vs tors. theta energy: -104.695 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -1260.805348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.805348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.605348 (E_RNA) where: Base-Base interactions energy: -723.828 where: short stacking energy: -302.311 Base-Backbone interact. energy: 0.265 local terms energy: -287.042896 where: bonds (distance) C4'-P energy: -47.175 bonds (distance) P-C4' energy: -55.043 flat angles C4'-P-C4' energy: -47.566 flat angles P-C4'-P energy: -46.340 tors. eta vs tors. theta energy: -90.919 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -1254.106586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.106586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.106586 (E_RNA) where: Base-Base interactions energy: -735.578 where: short stacking energy: -294.810 Base-Backbone interact. energy: 4.871 local terms energy: -280.399659 where: bonds (distance) C4'-P energy: -59.135 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -59.768 flat angles P-C4'-P energy: -50.238 tors. eta vs tors. theta energy: -86.016 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1511.308127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.308127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.508127 (E_RNA) where: Base-Base interactions energy: -875.599 where: short stacking energy: -363.232 Base-Backbone interact. energy: 0.467 local terms energy: -382.375940 where: bonds (distance) C4'-P energy: -63.071 bonds (distance) P-C4' energy: -73.827 flat angles C4'-P-C4' energy: -74.967 flat angles P-C4'-P energy: -56.522 tors. eta vs tors. theta energy: -113.988 Dist. restrs. and SS energy: -253.800 (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: 3 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -1529.128604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.128604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.928604 (E_RNA) where: Base-Base interactions energy: -894.370 where: short stacking energy: -351.618 Base-Backbone interact. energy: -1.482 local terms energy: -374.076198 where: bonds (distance) C4'-P energy: -62.010 bonds (distance) P-C4' energy: -75.368 flat angles C4'-P-C4' energy: -78.672 flat angles P-C4'-P energy: -52.935 tors. eta vs tors. theta energy: -105.092 Dist. restrs. and SS energy: -259.200 (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: 7 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -1468.572578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.572578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.572578 (E_RNA) where: Base-Base interactions energy: -846.165 where: short stacking energy: -363.794 Base-Backbone interact. energy: -1.094 local terms energy: -369.313258 where: bonds (distance) C4'-P energy: -65.141 bonds (distance) P-C4' energy: -66.833 flat angles C4'-P-C4' energy: -75.861 flat angles P-C4'-P energy: -53.150 tors. eta vs tors. theta energy: -108.329 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -1433.300809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.300809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.900809 (E_RNA) where: Base-Base interactions energy: -830.499 where: short stacking energy: -345.843 Base-Backbone interact. energy: -0.735 local terms energy: -344.666535 where: bonds (distance) C4'-P energy: -70.254 bonds (distance) P-C4' energy: -55.117 flat angles C4'-P-C4' energy: -72.385 flat angles P-C4'-P energy: -46.455 tors. eta vs tors. theta energy: -100.455 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -1413.464233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.464233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.264233 (E_RNA) where: Base-Base interactions energy: -794.956 where: short stacking energy: -312.464 Base-Backbone interact. energy: -1.012 local terms energy: -358.295774 where: bonds (distance) C4'-P energy: -68.059 bonds (distance) P-C4' energy: -66.985 flat angles C4'-P-C4' energy: -73.202 flat angles P-C4'-P energy: -50.765 tors. eta vs tors. theta energy: -99.286 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -1389.111638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.111638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.311638 (E_RNA) where: Base-Base interactions energy: -804.263 where: short stacking energy: -326.618 Base-Backbone interact. energy: -1.258 local terms energy: -329.790235 where: bonds (distance) C4'-P energy: -50.262 bonds (distance) P-C4' energy: -65.730 flat angles C4'-P-C4' energy: -63.242 flat angles P-C4'-P energy: -49.418 tors. eta vs tors. theta energy: -101.138 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -1357.556360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.556360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.356360 (E_RNA) where: Base-Base interactions energy: -794.539 where: short stacking energy: -328.127 Base-Backbone interact. energy: -1.607 local terms energy: -311.210541 where: bonds (distance) C4'-P energy: -44.149 bonds (distance) P-C4' energy: -51.923 flat angles C4'-P-C4' energy: -68.922 flat angles P-C4'-P energy: -49.228 tors. eta vs tors. theta energy: -96.989 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -1363.307640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.307640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.907640 (E_RNA) where: Base-Base interactions energy: -789.847 where: short stacking energy: -318.986 Base-Backbone interact. energy: -1.550 local terms energy: -314.510428 where: bonds (distance) C4'-P energy: -36.175 bonds (distance) P-C4' energy: -60.893 flat angles C4'-P-C4' energy: -67.870 flat angles P-C4'-P energy: -46.844 tors. eta vs tors. theta energy: -102.729 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -1249.897530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.897530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.897530 (E_RNA) where: Base-Base interactions energy: -724.780 where: short stacking energy: -275.850 Base-Backbone interact. energy: 1.295 local terms energy: -274.412583 where: bonds (distance) C4'-P energy: -43.999 bonds (distance) P-C4' energy: -56.306 flat angles C4'-P-C4' energy: -60.483 flat angles P-C4'-P energy: -32.582 tors. eta vs tors. theta energy: -81.041 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -1252.642199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.642199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.042199 (E_RNA) where: Base-Base interactions energy: -724.166 where: short stacking energy: -283.440 Base-Backbone interact. energy: -1.106 local terms energy: -280.770503 where: bonds (distance) C4'-P energy: -45.803 bonds (distance) P-C4' energy: -62.326 flat angles C4'-P-C4' energy: -52.763 flat angles P-C4'-P energy: -42.066 tors. eta vs tors. theta energy: -77.812 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1521.576565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.576565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.376565 (E_RNA) where: Base-Base interactions energy: -895.409 where: short stacking energy: -351.257 Base-Backbone interact. energy: -1.189 local terms energy: -365.778384 where: bonds (distance) C4'-P energy: -58.983 bonds (distance) P-C4' energy: -60.165 flat angles C4'-P-C4' energy: -81.799 flat angles P-C4'-P energy: -53.171 tors. eta vs tors. theta energy: -111.660 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -1501.424907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.424907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.224907 (E_RNA) where: Base-Base interactions energy: -863.634 where: short stacking energy: -367.154 Base-Backbone interact. energy: -0.473 local terms energy: -378.117553 where: bonds (distance) C4'-P energy: -67.711 bonds (distance) P-C4' energy: -65.665 flat angles C4'-P-C4' energy: -83.566 flat angles P-C4'-P energy: -48.524 tors. eta vs tors. theta energy: -112.652 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -1478.968621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.968621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.368621 (E_RNA) where: Base-Base interactions energy: -840.663 where: short stacking energy: -357.955 Base-Backbone interact. energy: -1.155 local terms energy: -381.551262 where: bonds (distance) C4'-P energy: -66.129 bonds (distance) P-C4' energy: -73.003 flat angles C4'-P-C4' energy: -77.386 flat angles P-C4'-P energy: -54.203 tors. eta vs tors. theta energy: -110.830 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -1428.351527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.351527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.951527 (E_RNA) where: Base-Base interactions energy: -808.255 where: short stacking energy: -333.552 Base-Backbone interact. energy: -0.507 local terms energy: -362.188603 where: bonds (distance) C4'-P energy: -65.042 bonds (distance) P-C4' energy: -61.586 flat angles C4'-P-C4' energy: -76.659 flat angles P-C4'-P energy: -54.496 tors. eta vs tors. theta energy: -104.405 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -1416.887649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.887649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.487649 (E_RNA) where: Base-Base interactions energy: -812.586 where: short stacking energy: -343.357 Base-Backbone interact. energy: -0.825 local terms energy: -346.075739 where: bonds (distance) C4'-P energy: -57.589 bonds (distance) P-C4' energy: -57.946 flat angles C4'-P-C4' energy: -76.926 flat angles P-C4'-P energy: -52.181 tors. eta vs tors. theta energy: -101.434 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -1388.032870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.032870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.432870 (E_RNA) where: Base-Base interactions energy: -798.233 where: short stacking energy: -316.049 Base-Backbone interact. energy: -1.302 local terms energy: -332.897303 where: bonds (distance) C4'-P energy: -48.838 bonds (distance) P-C4' energy: -61.175 flat angles C4'-P-C4' energy: -68.533 flat angles P-C4'-P energy: -48.494 tors. eta vs tors. theta energy: -105.857 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -1361.830384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.830384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.230384 (E_RNA) where: Base-Base interactions energy: -792.782 where: short stacking energy: -332.944 Base-Backbone interact. energy: -0.033 local terms energy: -313.415274 where: bonds (distance) C4'-P energy: -61.624 bonds (distance) P-C4' energy: -54.935 flat angles C4'-P-C4' energy: -58.421 flat angles P-C4'-P energy: -36.385 tors. eta vs tors. theta energy: -102.050 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -1349.252209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.252209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.452209 (E_RNA) where: Base-Base interactions energy: -784.602 where: short stacking energy: -331.259 Base-Backbone interact. energy: -0.425 local terms energy: -310.425563 where: bonds (distance) C4'-P energy: -42.995 bonds (distance) P-C4' energy: -58.393 flat angles C4'-P-C4' energy: -71.449 flat angles P-C4'-P energy: -34.495 tors. eta vs tors. theta energy: -103.093 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -1266.127480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.127480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.327480 (E_RNA) where: Base-Base interactions energy: -708.536 where: short stacking energy: -265.377 Base-Backbone interact. energy: -1.474 local terms energy: -302.317322 where: bonds (distance) C4'-P energy: -48.461 bonds (distance) P-C4' energy: -67.155 flat angles C4'-P-C4' energy: -64.228 flat angles P-C4'-P energy: -42.872 tors. eta vs tors. theta energy: -79.602 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -1212.877521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.877521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.077521 (E_RNA) where: Base-Base interactions energy: -683.978 where: short stacking energy: -273.396 Base-Backbone interact. energy: 2.012 local terms energy: -277.111924 where: bonds (distance) C4'-P energy: -48.351 bonds (distance) P-C4' energy: -63.919 flat angles C4'-P-C4' energy: -61.089 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -78.721 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1551.699290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.699290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.299290 (E_RNA) where: Base-Base interactions energy: -904.833 where: short stacking energy: -369.378 Base-Backbone interact. energy: -1.877 local terms energy: -387.589330 where: bonds (distance) C4'-P energy: -68.142 bonds (distance) P-C4' energy: -67.219 flat angles C4'-P-C4' energy: -81.875 flat angles P-C4'-P energy: -54.248 tors. eta vs tors. theta energy: -116.105 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -1485.942013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.942013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.942013 (E_RNA) where: Base-Base interactions energy: -856.744 where: short stacking energy: -363.077 Base-Backbone interact. energy: -2.214 local terms energy: -374.983125 where: bonds (distance) C4'-P energy: -69.248 bonds (distance) P-C4' energy: -64.724 flat angles C4'-P-C4' energy: -78.498 flat angles P-C4'-P energy: -51.149 tors. eta vs tors. theta energy: -111.364 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -1459.282975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.282975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.282975 (E_RNA) where: Base-Base interactions energy: -842.257 where: short stacking energy: -354.647 Base-Backbone interact. energy: -1.489 local terms energy: -363.537065 where: bonds (distance) C4'-P energy: -52.407 bonds (distance) P-C4' energy: -64.534 flat angles C4'-P-C4' energy: -79.249 flat angles P-C4'-P energy: -57.409 tors. eta vs tors. theta energy: -109.939 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -1433.997987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.997987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.197987 (E_RNA) where: Base-Base interactions energy: -806.952 where: short stacking energy: -356.160 Base-Backbone interact. energy: 1.632 local terms energy: -374.878133 where: bonds (distance) C4'-P energy: -66.389 bonds (distance) P-C4' energy: -68.593 flat angles C4'-P-C4' energy: -72.402 flat angles P-C4'-P energy: -58.162 tors. eta vs tors. theta energy: -109.332 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -1410.301163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.301163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.701163 (E_RNA) where: Base-Base interactions energy: -803.146 where: short stacking energy: -328.420 Base-Backbone interact. energy: 0.108 local terms energy: -351.663734 where: bonds (distance) C4'-P energy: -60.630 bonds (distance) P-C4' energy: -63.825 flat angles C4'-P-C4' energy: -70.308 flat angles P-C4'-P energy: -52.734 tors. eta vs tors. theta energy: -104.166 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -1382.236405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.236405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.036405 (E_RNA) where: Base-Base interactions energy: -787.128 where: short stacking energy: -316.324 Base-Backbone interact. energy: -4.674 local terms energy: -331.234793 where: bonds (distance) C4'-P energy: -52.414 bonds (distance) P-C4' energy: -58.609 flat angles C4'-P-C4' energy: -68.540 flat angles P-C4'-P energy: -48.515 tors. eta vs tors. theta energy: -103.156 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -1343.657810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.657810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.457810 (E_RNA) where: Base-Base interactions energy: -770.140 where: short stacking energy: -309.403 Base-Backbone interact. energy: -1.091 local terms energy: -322.226389 where: bonds (distance) C4'-P energy: -59.517 bonds (distance) P-C4' energy: -53.336 flat angles C4'-P-C4' energy: -72.307 flat angles P-C4'-P energy: -44.850 tors. eta vs tors. theta energy: -92.215 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -1257.758467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.758467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.158467 (E_RNA) where: Base-Base interactions energy: -702.932 where: short stacking energy: -284.037 Base-Backbone interact. energy: 0.044 local terms energy: -299.270195 where: bonds (distance) C4'-P energy: -57.786 bonds (distance) P-C4' energy: -65.456 flat angles C4'-P-C4' energy: -59.304 flat angles P-C4'-P energy: -34.415 tors. eta vs tors. theta energy: -82.309 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -1292.729836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.729836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.129836 (E_RNA) where: Base-Base interactions energy: -752.602 where: short stacking energy: -293.474 Base-Backbone interact. energy: -1.675 local terms energy: -282.853086 where: bonds (distance) C4'-P energy: -50.040 bonds (distance) P-C4' energy: -42.484 flat angles C4'-P-C4' energy: -71.522 flat angles P-C4'-P energy: -33.836 tors. eta vs tors. theta energy: -84.971 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -1178.110443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.110443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.910443 (E_RNA) where: Base-Base interactions energy: -668.492 where: short stacking energy: -265.427 Base-Backbone interact. energy: -0.802 local terms energy: -276.617023 where: bonds (distance) C4'-P energy: -60.687 bonds (distance) P-C4' energy: -47.425 flat angles C4'-P-C4' energy: -57.125 flat angles P-C4'-P energy: -40.546 tors. eta vs tors. theta energy: -70.834 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1526.907484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.907484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.507484 (E_RNA) where: Base-Base interactions energy: -903.211 where: short stacking energy: -346.913 Base-Backbone interact. energy: -1.536 local terms energy: -364.760467 where: bonds (distance) C4'-P energy: -65.738 bonds (distance) P-C4' energy: -65.116 flat angles C4'-P-C4' energy: -67.670 flat angles P-C4'-P energy: -54.936 tors. eta vs tors. theta energy: -111.300 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1479.305285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.305285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.905285 (E_RNA) where: Base-Base interactions energy: -852.682 where: short stacking energy: -351.505 Base-Backbone interact. energy: -1.759 local terms energy: -367.464831 where: bonds (distance) C4'-P energy: -64.891 bonds (distance) P-C4' energy: -68.648 flat angles C4'-P-C4' energy: -76.042 flat angles P-C4'-P energy: -45.163 tors. eta vs tors. theta energy: -112.722 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -1473.053186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.053186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.453186 (E_RNA) where: Base-Base interactions energy: -857.468 where: short stacking energy: -357.998 Base-Backbone interact. energy: -0.866 local terms energy: -359.118360 where: bonds (distance) C4'-P energy: -68.879 bonds (distance) P-C4' energy: -59.124 flat angles C4'-P-C4' energy: -71.145 flat angles P-C4'-P energy: -49.457 tors. eta vs tors. theta energy: -110.514 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -1414.177730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.177730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.577730 (E_RNA) where: Base-Base interactions energy: -812.521 where: short stacking energy: -339.300 Base-Backbone interact. energy: -0.224 local terms energy: -345.832811 where: bonds (distance) C4'-P energy: -54.141 bonds (distance) P-C4' energy: -67.722 flat angles C4'-P-C4' energy: -73.836 flat angles P-C4'-P energy: -48.492 tors. eta vs tors. theta energy: -101.642 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -1415.726866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.726866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.126866 (E_RNA) where: Base-Base interactions energy: -819.519 where: short stacking energy: -339.772 Base-Backbone interact. energy: -0.207 local terms energy: -340.401022 where: bonds (distance) C4'-P energy: -63.960 bonds (distance) P-C4' energy: -49.055 flat angles C4'-P-C4' energy: -76.458 flat angles P-C4'-P energy: -50.651 tors. eta vs tors. theta energy: -100.277 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -1366.431398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.431398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.431398 (E_RNA) where: Base-Base interactions energy: -791.017 where: short stacking energy: -320.174 Base-Backbone interact. energy: -0.336 local terms energy: -323.078540 where: bonds (distance) C4'-P energy: -48.733 bonds (distance) P-C4' energy: -54.198 flat angles C4'-P-C4' energy: -76.548 flat angles P-C4'-P energy: -46.018 tors. eta vs tors. theta energy: -97.582 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -1357.743824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.743824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.343824 (E_RNA) where: Base-Base interactions energy: -778.660 where: short stacking energy: -314.142 Base-Backbone interact. energy: 2.678 local terms energy: -333.361735 where: bonds (distance) C4'-P energy: -52.596 bonds (distance) P-C4' energy: -55.907 flat angles C4'-P-C4' energy: -75.338 flat angles P-C4'-P energy: -49.310 tors. eta vs tors. theta energy: -100.211 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -1288.648942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.648942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.248942 (E_RNA) where: Base-Base interactions energy: -706.595 where: short stacking energy: -274.990 Base-Backbone interact. energy: -0.738 local terms energy: -332.915966 where: bonds (distance) C4'-P energy: -59.348 bonds (distance) P-C4' energy: -63.815 flat angles C4'-P-C4' energy: -74.251 flat angles P-C4'-P energy: -48.530 tors. eta vs tors. theta energy: -86.972 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -1278.065633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.065633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.865633 (E_RNA) where: Base-Base interactions energy: -722.175 where: short stacking energy: -306.004 Base-Backbone interact. energy: 0.805 local terms energy: -306.496399 where: bonds (distance) C4'-P energy: -49.620 bonds (distance) P-C4' energy: -59.595 flat angles C4'-P-C4' energy: -61.504 flat angles P-C4'-P energy: -40.275 tors. eta vs tors. theta energy: -95.503 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -1197.809386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.809386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.809386 (E_RNA) where: Base-Base interactions energy: -685.208 where: short stacking energy: -267.035 Base-Backbone interact. energy: 0.327 local terms energy: -269.927772 where: bonds (distance) C4'-P energy: -48.629 bonds (distance) P-C4' energy: -49.372 flat angles C4'-P-C4' energy: -63.506 flat angles P-C4'-P energy: -37.670 tors. eta vs tors. theta energy: -70.750 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1531.754521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.754521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.154521 (E_RNA) where: Base-Base interactions energy: -890.154 where: short stacking energy: -356.731 Base-Backbone interact. energy: -0.356 local terms energy: -385.643882 where: bonds (distance) C4'-P energy: -71.240 bonds (distance) P-C4' energy: -74.427 flat angles C4'-P-C4' energy: -71.648 flat angles P-C4'-P energy: -54.916 tors. eta vs tors. theta energy: -113.413 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -1497.965787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.965787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.565787 (E_RNA) where: Base-Base interactions energy: -864.133 where: short stacking energy: -344.392 Base-Backbone interact. energy: -1.030 local terms energy: -375.402416 where: bonds (distance) C4'-P energy: -71.173 bonds (distance) P-C4' energy: -67.753 flat angles C4'-P-C4' energy: -77.230 flat angles P-C4'-P energy: -55.668 tors. eta vs tors. theta energy: -103.579 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -1478.861512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.861512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.261512 (E_RNA) where: Base-Base interactions energy: -856.166 where: short stacking energy: -378.704 Base-Backbone interact. energy: -0.349 local terms energy: -366.746588 where: bonds (distance) C4'-P energy: -65.294 bonds (distance) P-C4' energy: -71.005 flat angles C4'-P-C4' energy: -74.773 flat angles P-C4'-P energy: -45.294 tors. eta vs tors. theta energy: -110.381 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -1433.908789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.908789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.508789 (E_RNA) where: Base-Base interactions energy: -817.108 where: short stacking energy: -340.033 Base-Backbone interact. energy: -1.442 local terms energy: -357.958406 where: bonds (distance) C4'-P energy: -67.795 bonds (distance) P-C4' energy: -63.840 flat angles C4'-P-C4' energy: -83.965 flat angles P-C4'-P energy: -46.326 tors. eta vs tors. theta energy: -96.032 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -1387.231783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.231783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.831783 (E_RNA) where: Base-Base interactions energy: -801.524 where: short stacking energy: -328.046 Base-Backbone interact. energy: -0.758 local terms energy: -327.549018 where: bonds (distance) C4'-P energy: -50.444 bonds (distance) P-C4' energy: -58.994 flat angles C4'-P-C4' energy: -75.134 flat angles P-C4'-P energy: -39.240 tors. eta vs tors. theta energy: -103.737 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -1376.034673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.034673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.834673 (E_RNA) where: Base-Base interactions energy: -806.726 where: short stacking energy: -329.578 Base-Backbone interact. energy: 1.409 local terms energy: -329.517314 where: bonds (distance) C4'-P energy: -66.769 bonds (distance) P-C4' energy: -44.045 flat angles C4'-P-C4' energy: -78.774 flat angles P-C4'-P energy: -38.822 tors. eta vs tors. theta energy: -101.107 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -1358.397110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.397110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.197110 (E_RNA) where: Base-Base interactions energy: -767.585 where: short stacking energy: -316.014 Base-Backbone interact. energy: 0.007 local terms energy: -331.619218 where: bonds (distance) C4'-P energy: -53.584 bonds (distance) P-C4' energy: -61.221 flat angles C4'-P-C4' energy: -78.357 flat angles P-C4'-P energy: -44.501 tors. eta vs tors. theta energy: -93.956 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -1286.484363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.484363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.084363 (E_RNA) where: Base-Base interactions energy: -734.418 where: short stacking energy: -294.332 Base-Backbone interact. energy: -0.559 local terms energy: -294.107069 where: bonds (distance) C4'-P energy: -55.156 bonds (distance) P-C4' energy: -59.212 flat angles C4'-P-C4' energy: -62.874 flat angles P-C4'-P energy: -35.020 tors. eta vs tors. theta energy: -81.844 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -1257.340414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.340414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.740414 (E_RNA) where: Base-Base interactions energy: -746.081 where: short stacking energy: -290.667 Base-Backbone interact. energy: -0.580 local terms energy: -264.078553 where: bonds (distance) C4'-P energy: -35.309 bonds (distance) P-C4' energy: -43.664 flat angles C4'-P-C4' energy: -63.607 flat angles P-C4'-P energy: -46.570 tors. eta vs tors. theta energy: -74.928 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -1195.346439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.346439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.146439 (E_RNA) where: Base-Base interactions energy: -671.002 where: short stacking energy: -265.374 Base-Backbone interact. energy: -0.767 local terms energy: -282.376593 where: bonds (distance) C4'-P energy: -49.440 bonds (distance) P-C4' energy: -60.906 flat angles C4'-P-C4' energy: -65.538 flat angles P-C4'-P energy: -39.512 tors. eta vs tors. theta energy: -66.980 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1532.616513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.616513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.416513 (E_RNA) where: Base-Base interactions energy: -899.984 where: short stacking energy: -362.335 Base-Backbone interact. energy: -1.176 local terms energy: -372.256673 where: bonds (distance) C4'-P energy: -68.586 bonds (distance) P-C4' energy: -67.828 flat angles C4'-P-C4' energy: -75.987 flat angles P-C4'-P energy: -49.644 tors. eta vs tors. theta energy: -110.212 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -1496.542137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.542137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.342137 (E_RNA) where: Base-Base interactions energy: -876.842 where: short stacking energy: -355.050 Base-Backbone interact. energy: -1.610 local terms energy: -358.890345 where: bonds (distance) C4'-P energy: -65.669 bonds (distance) P-C4' energy: -72.207 flat angles C4'-P-C4' energy: -72.092 flat angles P-C4'-P energy: -45.028 tors. eta vs tors. theta energy: -103.895 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -1462.417652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.417652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.817652 (E_RNA) where: Base-Base interactions energy: -842.818 where: short stacking energy: -359.847 Base-Backbone interact. energy: -2.164 local terms energy: -361.836054 where: bonds (distance) C4'-P energy: -58.481 bonds (distance) P-C4' energy: -64.311 flat angles C4'-P-C4' energy: -78.096 flat angles P-C4'-P energy: -50.193 tors. eta vs tors. theta energy: -110.756 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -1431.491640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.491640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.091640 (E_RNA) where: Base-Base interactions energy: -819.127 where: short stacking energy: -332.885 Base-Backbone interact. energy: -0.350 local terms energy: -354.615161 where: bonds (distance) C4'-P energy: -68.588 bonds (distance) P-C4' energy: -69.770 flat angles C4'-P-C4' energy: -67.745 flat angles P-C4'-P energy: -48.788 tors. eta vs tors. theta energy: -99.724 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -1396.130884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.130884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.530884 (E_RNA) where: Base-Base interactions energy: -811.443 where: short stacking energy: -343.015 Base-Backbone interact. energy: 0.537 local terms energy: -329.625425 where: bonds (distance) C4'-P energy: -67.461 bonds (distance) P-C4' energy: -55.560 flat angles C4'-P-C4' energy: -67.391 flat angles P-C4'-P energy: -42.680 tors. eta vs tors. theta energy: -96.534 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -1383.332536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.332536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.532536 (E_RNA) where: Base-Base interactions energy: -800.310 where: short stacking energy: -327.676 Base-Backbone interact. energy: -3.097 local terms energy: -326.125576 where: bonds (distance) C4'-P energy: -56.096 bonds (distance) P-C4' energy: -58.686 flat angles C4'-P-C4' energy: -70.872 flat angles P-C4'-P energy: -43.050 tors. eta vs tors. theta energy: -97.421 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -1359.839850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.839850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.239850 (E_RNA) where: Base-Base interactions energy: -783.529 where: short stacking energy: -319.349 Base-Backbone interact. energy: -0.849 local terms energy: -319.861715 where: bonds (distance) C4'-P energy: -51.448 bonds (distance) P-C4' energy: -55.108 flat angles C4'-P-C4' energy: -71.089 flat angles P-C4'-P energy: -43.356 tors. eta vs tors. theta energy: -98.861 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -1300.277487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.277487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.277487 (E_RNA) where: Base-Base interactions energy: -756.489 where: short stacking energy: -312.494 Base-Backbone interact. energy: -0.387 local terms energy: -291.401224 where: bonds (distance) C4'-P energy: -50.531 bonds (distance) P-C4' energy: -56.066 flat angles C4'-P-C4' energy: -62.136 flat angles P-C4'-P energy: -33.252 tors. eta vs tors. theta energy: -89.416 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -1258.958331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.958331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.158331 (E_RNA) where: Base-Base interactions energy: -708.463 where: short stacking energy: -282.342 Base-Backbone interact. energy: 1.978 local terms energy: -298.673505 where: bonds (distance) C4'-P energy: -44.511 bonds (distance) P-C4' energy: -59.939 flat angles C4'-P-C4' energy: -78.027 flat angles P-C4'-P energy: -38.619 tors. eta vs tors. theta energy: -77.577 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -1198.666933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.666933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.666933 (E_RNA) where: Base-Base interactions energy: -668.120 where: short stacking energy: -264.451 Base-Backbone interact. energy: 2.880 local terms energy: -290.426552 where: bonds (distance) C4'-P energy: -58.796 bonds (distance) P-C4' energy: -51.808 flat angles C4'-P-C4' energy: -62.430 flat angles P-C4'-P energy: -42.185 tors. eta vs tors. theta energy: -75.208 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -1531.849704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.849704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.649704 (E_RNA) where: Base-Base interactions energy: -895.963 where: short stacking energy: -351.903 Base-Backbone interact. energy: -1.680 local terms energy: -375.007056 where: bonds (distance) C4'-P energy: -66.996 bonds (distance) P-C4' energy: -72.574 flat angles C4'-P-C4' energy: -76.392 flat angles P-C4'-P energy: -52.881 tors. eta vs tors. theta energy: -106.164 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -1497.593830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.593830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.993830 (E_RNA) where: Base-Base interactions energy: -875.590 where: short stacking energy: -358.450 Base-Backbone interact. energy: -0.399 local terms energy: -366.005298 where: bonds (distance) C4'-P energy: -58.920 bonds (distance) P-C4' energy: -71.832 flat angles C4'-P-C4' energy: -76.833 flat angles P-C4'-P energy: -48.102 tors. eta vs tors. theta energy: -110.318 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -1451.613917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.613917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.213917 (E_RNA) where: Base-Base interactions energy: -836.143 where: short stacking energy: -354.574 Base-Backbone interact. energy: -0.067 local terms energy: -358.004555 where: bonds (distance) C4'-P energy: -69.185 bonds (distance) P-C4' energy: -55.377 flat angles C4'-P-C4' energy: -73.755 flat angles P-C4'-P energy: -54.886 tors. eta vs tors. theta energy: -104.802 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -1407.208363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.208363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.808363 (E_RNA) where: Base-Base interactions energy: -820.390 where: short stacking energy: -337.473 Base-Backbone interact. energy: 1.890 local terms energy: -331.308025 where: bonds (distance) C4'-P energy: -56.007 bonds (distance) P-C4' energy: -54.637 flat angles C4'-P-C4' energy: -76.305 flat angles P-C4'-P energy: -42.858 tors. eta vs tors. theta energy: -101.501 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -1386.455624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.455624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.855624 (E_RNA) where: Base-Base interactions energy: -808.802 where: short stacking energy: -336.918 Base-Backbone interact. energy: -0.590 local terms energy: -321.463704 where: bonds (distance) C4'-P energy: -48.753 bonds (distance) P-C4' energy: -65.438 flat angles C4'-P-C4' energy: -69.017 flat angles P-C4'-P energy: -40.360 tors. eta vs tors. theta energy: -97.895 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -1379.819281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.819281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.219281 (E_RNA) where: Base-Base interactions energy: -780.452 where: short stacking energy: -314.465 Base-Backbone interact. energy: -1.850 local terms energy: -341.917785 where: bonds (distance) C4'-P energy: -62.056 bonds (distance) P-C4' energy: -60.199 flat angles C4'-P-C4' energy: -58.156 flat angles P-C4'-P energy: -61.152 tors. eta vs tors. theta energy: -100.355 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -1365.865373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.865373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.665373 (E_RNA) where: Base-Base interactions energy: -802.172 where: short stacking energy: -327.873 Base-Backbone interact. energy: -1.656 local terms energy: -302.837087 where: bonds (distance) C4'-P energy: -44.663 bonds (distance) P-C4' energy: -46.890 flat angles C4'-P-C4' energy: -71.336 flat angles P-C4'-P energy: -41.039 tors. eta vs tors. theta energy: -98.910 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -1288.487637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.487637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.887637 (E_RNA) where: Base-Base interactions energy: -752.357 where: short stacking energy: -311.807 Base-Backbone interact. energy: -1.144 local terms energy: -288.387316 where: bonds (distance) C4'-P energy: -44.503 bonds (distance) P-C4' energy: -60.635 flat angles C4'-P-C4' energy: -57.887 flat angles P-C4'-P energy: -39.577 tors. eta vs tors. theta energy: -85.785 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -1277.140192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.140192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.140192 (E_RNA) where: Base-Base interactions energy: -719.554 where: short stacking energy: -286.037 Base-Backbone interact. energy: 0.037 local terms energy: -305.623361 where: bonds (distance) C4'-P energy: -54.667 bonds (distance) P-C4' energy: -49.086 flat angles C4'-P-C4' energy: -67.328 flat angles P-C4'-P energy: -45.225 tors. eta vs tors. theta energy: -89.317 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -1221.172979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.172979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.972979 (E_RNA) where: Base-Base interactions energy: -684.407 where: short stacking energy: -261.170 Base-Backbone interact. energy: -0.617 local terms energy: -285.948569 where: bonds (distance) C4'-P energy: -67.687 bonds (distance) P-C4' energy: -52.740 flat angles C4'-P-C4' energy: -58.138 flat angles P-C4'-P energy: -36.057 tors. eta vs tors. theta energy: -71.326 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -1522.265802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.265802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.665802 (E_RNA) where: Base-Base interactions energy: -888.691 where: short stacking energy: -362.150 Base-Backbone interact. energy: -1.894 local terms energy: -376.080834 where: bonds (distance) C4'-P energy: -60.330 bonds (distance) P-C4' energy: -68.569 flat angles C4'-P-C4' energy: -80.682 flat angles P-C4'-P energy: -53.567 tors. eta vs tors. theta energy: -112.934 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -1490.667045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.667045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.467045 (E_RNA) where: Base-Base interactions energy: -856.511 where: short stacking energy: -349.807 Base-Backbone interact. energy: -0.385 local terms energy: -383.570948 where: bonds (distance) C4'-P energy: -63.081 bonds (distance) P-C4' energy: -77.140 flat angles C4'-P-C4' energy: -82.910 flat angles P-C4'-P energy: -56.813 tors. eta vs tors. theta energy: -103.627 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -1464.148971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.148971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.548971 (E_RNA) where: Base-Base interactions energy: -849.633 where: short stacking energy: -347.504 Base-Backbone interact. energy: -1.399 local terms energy: -357.516724 where: bonds (distance) C4'-P energy: -54.605 bonds (distance) P-C4' energy: -68.670 flat angles C4'-P-C4' energy: -80.282 flat angles P-C4'-P energy: -47.803 tors. eta vs tors. theta energy: -106.156 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -1423.406197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.406197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.406197 (E_RNA) where: Base-Base interactions energy: -821.379 where: short stacking energy: -339.961 Base-Backbone interact. energy: -1.900 local terms energy: -348.127446 where: bonds (distance) C4'-P energy: -60.532 bonds (distance) P-C4' energy: -62.233 flat angles C4'-P-C4' energy: -74.439 flat angles P-C4'-P energy: -48.467 tors. eta vs tors. theta energy: -102.457 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -1377.722117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.722117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.322117 (E_RNA) where: Base-Base interactions energy: -783.888 where: short stacking energy: -312.428 Base-Backbone interact. energy: 0.966 local terms energy: -337.399631 where: bonds (distance) C4'-P energy: -55.546 bonds (distance) P-C4' energy: -75.901 flat angles C4'-P-C4' energy: -75.693 flat angles P-C4'-P energy: -44.702 tors. eta vs tors. theta energy: -85.557 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -1396.743646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.743646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.943646 (E_RNA) where: Base-Base interactions energy: -809.014 where: short stacking energy: -317.566 Base-Backbone interact. energy: -1.102 local terms energy: -332.827306 where: bonds (distance) C4'-P energy: -63.757 bonds (distance) P-C4' energy: -64.075 flat angles C4'-P-C4' energy: -70.058 flat angles P-C4'-P energy: -37.963 tors. eta vs tors. theta energy: -96.975 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -1346.065448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.065448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.865448 (E_RNA) where: Base-Base interactions energy: -780.223 where: short stacking energy: -315.377 Base-Backbone interact. energy: 0.520 local terms energy: -316.163379 where: bonds (distance) C4'-P energy: -66.989 bonds (distance) P-C4' energy: -53.861 flat angles C4'-P-C4' energy: -65.221 flat angles P-C4'-P energy: -40.160 tors. eta vs tors. theta energy: -89.934 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -1348.033442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.033442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.433442 (E_RNA) where: Base-Base interactions energy: -759.299 where: short stacking energy: -308.884 Base-Backbone interact. energy: 1.374 local terms energy: -334.509165 where: bonds (distance) C4'-P energy: -59.578 bonds (distance) P-C4' energy: -65.189 flat angles C4'-P-C4' energy: -73.254 flat angles P-C4'-P energy: -44.242 tors. eta vs tors. theta energy: -92.247 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -1260.268726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.268726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.868726 (E_RNA) where: Base-Base interactions energy: -703.443 where: short stacking energy: -263.529 Base-Backbone interact. energy: 2.618 local terms energy: -302.043748 where: bonds (distance) C4'-P energy: -58.434 bonds (distance) P-C4' energy: -53.336 flat angles C4'-P-C4' energy: -63.586 flat angles P-C4'-P energy: -47.075 tors. eta vs tors. theta energy: -79.612 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -1270.823502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.823502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.423502 (E_RNA) where: Base-Base interactions energy: -719.640 where: short stacking energy: -301.343 Base-Backbone interact. energy: 4.035 local terms energy: -297.818702 where: bonds (distance) C4'-P energy: -39.901 bonds (distance) P-C4' energy: -61.328 flat angles C4'-P-C4' energy: -66.960 flat angles P-C4'-P energy: -38.010 tors. eta vs tors. theta energy: -91.620 Dist. restrs. and SS energy: -257.400 (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: 3 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1537.355988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.355988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.755988 (E_RNA) where: Base-Base interactions energy: -901.342 where: short stacking energy: -377.215 Base-Backbone interact. energy: -0.842 local terms energy: -379.572138 where: bonds (distance) C4'-P energy: -62.183 bonds (distance) P-C4' energy: -70.191 flat angles C4'-P-C4' energy: -77.278 flat angles P-C4'-P energy: -60.843 tors. eta vs tors. theta energy: -109.077 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -1496.109729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.109729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.909729 (E_RNA) where: Base-Base interactions energy: -880.803 where: short stacking energy: -376.176 Base-Backbone interact. energy: 1.928 local terms energy: -358.033816 where: bonds (distance) C4'-P energy: -68.448 bonds (distance) P-C4' energy: -56.266 flat angles C4'-P-C4' energy: -79.310 flat angles P-C4'-P energy: -44.565 tors. eta vs tors. theta energy: -109.445 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -1461.046355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.046355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.646355 (E_RNA) where: Base-Base interactions energy: -838.212 where: short stacking energy: -346.057 Base-Backbone interact. energy: -0.699 local terms energy: -364.735819 where: bonds (distance) C4'-P energy: -61.078 bonds (distance) P-C4' energy: -66.053 flat angles C4'-P-C4' energy: -78.290 flat angles P-C4'-P energy: -53.264 tors. eta vs tors. theta energy: -106.051 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -1424.846262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.846262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.646262 (E_RNA) where: Base-Base interactions energy: -820.904 where: short stacking energy: -356.717 Base-Backbone interact. energy: -0.024 local terms energy: -344.718165 where: bonds (distance) C4'-P energy: -62.679 bonds (distance) P-C4' energy: -63.783 flat angles C4'-P-C4' energy: -71.936 flat angles P-C4'-P energy: -41.363 tors. eta vs tors. theta energy: -104.958 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -1398.223771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.223771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.623771 (E_RNA) where: Base-Base interactions energy: -802.530 where: short stacking energy: -326.454 Base-Backbone interact. energy: -2.128 local terms energy: -337.965839 where: bonds (distance) C4'-P energy: -70.023 bonds (distance) P-C4' energy: -52.412 flat angles C4'-P-C4' energy: -77.231 flat angles P-C4'-P energy: -46.094 tors. eta vs tors. theta energy: -92.207 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -1370.673394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.673394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.473394 (E_RNA) where: Base-Base interactions energy: -784.328 where: short stacking energy: -322.794 Base-Backbone interact. energy: 1.352 local terms energy: -328.497362 where: bonds (distance) C4'-P energy: -52.388 bonds (distance) P-C4' energy: -68.208 flat angles C4'-P-C4' energy: -68.800 flat angles P-C4'-P energy: -44.515 tors. eta vs tors. theta energy: -94.587 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -1357.719521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.719521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.319521 (E_RNA) where: Base-Base interactions energy: -788.871 where: short stacking energy: -303.435 Base-Backbone interact. energy: 0.058 local terms energy: -311.506628 where: bonds (distance) C4'-P energy: -65.604 bonds (distance) P-C4' energy: -42.777 flat angles C4'-P-C4' energy: -59.987 flat angles P-C4'-P energy: -48.160 tors. eta vs tors. theta energy: -94.978 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -1324.339555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.339555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.539555 (E_RNA) where: Base-Base interactions energy: -756.597 where: short stacking energy: -316.317 Base-Backbone interact. energy: 0.741 local terms energy: -314.683571 where: bonds (distance) C4'-P energy: -53.312 bonds (distance) P-C4' energy: -44.791 flat angles C4'-P-C4' energy: -71.332 flat angles P-C4'-P energy: -50.499 tors. eta vs tors. theta energy: -94.750 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -1240.782225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.782225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.782225 (E_RNA) where: Base-Base interactions energy: -705.244 where: short stacking energy: -291.512 Base-Backbone interact. energy: -0.728 local terms energy: -282.810269 where: bonds (distance) C4'-P energy: -53.735 bonds (distance) P-C4' energy: -43.284 flat angles C4'-P-C4' energy: -62.383 flat angles P-C4'-P energy: -43.074 tors. eta vs tors. theta energy: -80.334 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -1232.267861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.267861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.267861 (E_RNA) where: Base-Base interactions energy: -704.908 where: short stacking energy: -273.671 Base-Backbone interact. energy: -1.631 local terms energy: -273.729213 where: bonds (distance) C4'-P energy: -47.304 bonds (distance) P-C4' energy: -48.728 flat angles C4'-P-C4' energy: -54.265 flat angles P-C4'-P energy: -42.579 tors. eta vs tors. theta energy: -80.852 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -1517.625730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.625730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.825730 (E_RNA) where: Base-Base interactions energy: -858.715 where: short stacking energy: -352.247 Base-Backbone interact. energy: 0.038 local terms energy: -405.148952 where: bonds (distance) C4'-P energy: -73.538 bonds (distance) P-C4' energy: -76.741 flat angles C4'-P-C4' energy: -79.184 flat angles P-C4'-P energy: -66.893 tors. eta vs tors. theta energy: -108.793 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -1500.643097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.643097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.043097 (E_RNA) where: Base-Base interactions energy: -870.704 where: short stacking energy: -361.402 Base-Backbone interact. energy: 0.755 local terms energy: -375.093391 where: bonds (distance) C4'-P energy: -67.842 bonds (distance) P-C4' energy: -56.300 flat angles C4'-P-C4' energy: -83.327 flat angles P-C4'-P energy: -55.443 tors. eta vs tors. theta energy: -112.181 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -1440.238783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.238783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.038783 (E_RNA) where: Base-Base interactions energy: -830.123 where: short stacking energy: -349.203 Base-Backbone interact. energy: -1.593 local terms energy: -349.322362 where: bonds (distance) C4'-P energy: -62.278 bonds (distance) P-C4' energy: -64.304 flat angles C4'-P-C4' energy: -71.076 flat angles P-C4'-P energy: -52.504 tors. eta vs tors. theta energy: -99.161 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -1415.266963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.266963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.266963 (E_RNA) where: Base-Base interactions energy: -815.883 where: short stacking energy: -328.700 Base-Backbone interact. energy: 0.980 local terms energy: -348.364217 where: bonds (distance) C4'-P energy: -54.902 bonds (distance) P-C4' energy: -68.455 flat angles C4'-P-C4' energy: -71.140 flat angles P-C4'-P energy: -53.149 tors. eta vs tors. theta energy: -100.718 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -1393.797945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.797945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.797945 (E_RNA) where: Base-Base interactions energy: -806.184 where: short stacking energy: -337.930 Base-Backbone interact. energy: 0.292 local terms energy: -335.906417 where: bonds (distance) C4'-P energy: -62.991 bonds (distance) P-C4' energy: -51.400 flat angles C4'-P-C4' energy: -73.328 flat angles P-C4'-P energy: -46.859 tors. eta vs tors. theta energy: -101.329 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -1351.808751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.808751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.208751 (E_RNA) where: Base-Base interactions energy: -774.028 where: short stacking energy: -307.013 Base-Backbone interact. energy: -2.218 local terms energy: -319.963021 where: bonds (distance) C4'-P energy: -54.899 bonds (distance) P-C4' energy: -67.429 flat angles C4'-P-C4' energy: -65.722 flat angles P-C4'-P energy: -47.833 tors. eta vs tors. theta energy: -84.080 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -1344.289052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.289052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.689052 (E_RNA) where: Base-Base interactions energy: -771.647 where: short stacking energy: -300.087 Base-Backbone interact. energy: -1.171 local terms energy: -315.870593 where: bonds (distance) C4'-P energy: -42.358 bonds (distance) P-C4' energy: -59.661 flat angles C4'-P-C4' energy: -70.014 flat angles P-C4'-P energy: -49.235 tors. eta vs tors. theta energy: -94.603 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -1326.120006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.120006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.520006 (E_RNA) where: Base-Base interactions energy: -760.889 where: short stacking energy: -307.797 Base-Backbone interact. energy: 4.039 local terms energy: -322.669810 where: bonds (distance) C4'-P energy: -49.293 bonds (distance) P-C4' energy: -58.068 flat angles C4'-P-C4' energy: -64.737 flat angles P-C4'-P energy: -53.965 tors. eta vs tors. theta energy: -96.607 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -1260.122903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.122903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.522903 (E_RNA) where: Base-Base interactions energy: -716.586 where: short stacking energy: -282.776 Base-Backbone interact. energy: -0.698 local terms energy: -287.238860 where: bonds (distance) C4'-P energy: -57.199 bonds (distance) P-C4' energy: -49.014 flat angles C4'-P-C4' energy: -54.289 flat angles P-C4'-P energy: -43.602 tors. eta vs tors. theta energy: -83.135 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -1212.614397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.614397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.614397 (E_RNA) where: Base-Base interactions energy: -679.450 where: short stacking energy: -256.661 Base-Backbone interact. energy: -0.320 local terms energy: -280.844116 where: bonds (distance) C4'-P energy: -48.649 bonds (distance) P-C4' energy: -58.509 flat angles C4'-P-C4' energy: -65.779 flat angles P-C4'-P energy: -41.980 tors. eta vs tors. theta energy: -65.927 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1546.112361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.112361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.512361 (E_RNA) where: Base-Base interactions energy: -910.030 where: short stacking energy: -378.392 Base-Backbone interact. energy: -1.286 local terms energy: -379.196121 where: bonds (distance) C4'-P energy: -71.391 bonds (distance) P-C4' energy: -69.768 flat angles C4'-P-C4' energy: -78.817 flat angles P-C4'-P energy: -48.251 tors. eta vs tors. theta energy: -110.969 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -1492.013679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.013679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.613679 (E_RNA) where: Base-Base interactions energy: -863.152 where: short stacking energy: -364.263 Base-Backbone interact. energy: -0.741 local terms energy: -370.720234 where: bonds (distance) C4'-P energy: -62.135 bonds (distance) P-C4' energy: -67.742 flat angles C4'-P-C4' energy: -72.391 flat angles P-C4'-P energy: -55.457 tors. eta vs tors. theta energy: -112.995 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -1435.340912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.340912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.940912 (E_RNA) where: Base-Base interactions energy: -816.986 where: short stacking energy: -342.107 Base-Backbone interact. energy: -2.031 local terms energy: -358.924529 where: bonds (distance) C4'-P energy: -72.921 bonds (distance) P-C4' energy: -66.117 flat angles C4'-P-C4' energy: -72.456 flat angles P-C4'-P energy: -44.974 tors. eta vs tors. theta energy: -102.457 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -1440.258423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.258423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.258423 (E_RNA) where: Base-Base interactions energy: -827.752 where: short stacking energy: -343.740 Base-Backbone interact. energy: -1.101 local terms energy: -359.405346 where: bonds (distance) C4'-P energy: -68.697 bonds (distance) P-C4' energy: -53.644 flat angles C4'-P-C4' energy: -73.275 flat angles P-C4'-P energy: -57.325 tors. eta vs tors. theta energy: -106.463 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -1385.108347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.108347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.108347 (E_RNA) where: Base-Base interactions energy: -788.960 where: short stacking energy: -333.605 Base-Backbone interact. energy: -0.427 local terms energy: -343.721023 where: bonds (distance) C4'-P energy: -63.502 bonds (distance) P-C4' energy: -59.337 flat angles C4'-P-C4' energy: -77.255 flat angles P-C4'-P energy: -44.510 tors. eta vs tors. theta energy: -99.117 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -1359.615650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.615650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.815650 (E_RNA) where: Base-Base interactions energy: -796.335 where: short stacking energy: -324.346 Base-Backbone interact. energy: -0.323 local terms energy: -309.157936 where: bonds (distance) C4'-P energy: -39.757 bonds (distance) P-C4' energy: -61.956 flat angles C4'-P-C4' energy: -70.251 flat angles P-C4'-P energy: -47.538 tors. eta vs tors. theta energy: -89.656 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -1341.379699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.379699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.779699 (E_RNA) where: Base-Base interactions energy: -773.130 where: short stacking energy: -308.036 Base-Backbone interact. energy: 3.596 local terms energy: -316.246076 where: bonds (distance) C4'-P energy: -63.545 bonds (distance) P-C4' energy: -54.748 flat angles C4'-P-C4' energy: -65.734 flat angles P-C4'-P energy: -41.228 tors. eta vs tors. theta energy: -90.990 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -1324.173345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.173345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.573345 (E_RNA) where: Base-Base interactions energy: -747.640 where: short stacking energy: -298.997 Base-Backbone interact. energy: 0.503 local terms energy: -321.436276 where: bonds (distance) C4'-P energy: -54.007 bonds (distance) P-C4' energy: -53.009 flat angles C4'-P-C4' energy: -69.326 flat angles P-C4'-P energy: -51.944 tors. eta vs tors. theta energy: -93.151 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -1301.238473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.238473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.038473 (E_RNA) where: Base-Base interactions energy: -742.490 where: short stacking energy: -296.035 Base-Backbone interact. energy: 0.532 local terms energy: -309.080764 where: bonds (distance) C4'-P energy: -65.035 bonds (distance) P-C4' energy: -46.119 flat angles C4'-P-C4' energy: -56.686 flat angles P-C4'-P energy: -47.893 tors. eta vs tors. theta energy: -93.348 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -1241.068159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.068159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.868159 (E_RNA) where: Base-Base interactions energy: -704.558 where: short stacking energy: -291.694 Base-Backbone interact. energy: -0.708 local terms energy: -285.601778 where: bonds (distance) C4'-P energy: -56.135 bonds (distance) P-C4' energy: -51.479 flat angles C4'-P-C4' energy: -68.808 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -85.315 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -1549.841975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.841975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.241975 (E_RNA) where: Base-Base interactions energy: -902.542 where: short stacking energy: -375.782 Base-Backbone interact. energy: -2.685 local terms energy: -389.015001 where: bonds (distance) C4'-P energy: -67.427 bonds (distance) P-C4' energy: -66.490 flat angles C4'-P-C4' energy: -84.847 flat angles P-C4'-P energy: -57.277 tors. eta vs tors. theta energy: -112.974 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -1519.295247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.295247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.095247 (E_RNA) where: Base-Base interactions energy: -882.947 where: short stacking energy: -373.327 Base-Backbone interact. energy: 2.542 local terms energy: -379.690210 where: bonds (distance) C4'-P energy: -64.439 bonds (distance) P-C4' energy: -70.683 flat angles C4'-P-C4' energy: -76.782 flat angles P-C4'-P energy: -51.943 tors. eta vs tors. theta energy: -115.842 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -1449.079437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.079437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.879437 (E_RNA) where: Base-Base interactions energy: -827.620 where: short stacking energy: -341.779 Base-Backbone interact. energy: -2.120 local terms energy: -360.139323 where: bonds (distance) C4'-P energy: -61.829 bonds (distance) P-C4' energy: -69.957 flat angles C4'-P-C4' energy: -68.078 flat angles P-C4'-P energy: -54.024 tors. eta vs tors. theta energy: -106.252 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -1439.915999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.915999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.715999 (E_RNA) where: Base-Base interactions energy: -831.442 where: short stacking energy: -318.076 Base-Backbone interact. energy: -2.250 local terms energy: -347.023980 where: bonds (distance) C4'-P energy: -62.321 bonds (distance) P-C4' energy: -68.497 flat angles C4'-P-C4' energy: -72.858 flat angles P-C4'-P energy: -45.051 tors. eta vs tors. theta energy: -98.297 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -1379.878590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.878590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.278590 (E_RNA) where: Base-Base interactions energy: -798.370 where: short stacking energy: -315.047 Base-Backbone interact. energy: -1.863 local terms energy: -324.045697 where: bonds (distance) C4'-P energy: -53.436 bonds (distance) P-C4' energy: -66.262 flat angles C4'-P-C4' energy: -69.525 flat angles P-C4'-P energy: -43.634 tors. eta vs tors. theta energy: -91.189 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -1371.401237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.401237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.601237 (E_RNA) where: Base-Base interactions energy: -771.815 where: short stacking energy: -316.057 Base-Backbone interact. energy: 4.420 local terms energy: -350.205763 where: bonds (distance) C4'-P energy: -54.184 bonds (distance) P-C4' energy: -68.681 flat angles C4'-P-C4' energy: -76.260 flat angles P-C4'-P energy: -50.985 tors. eta vs tors. theta energy: -100.096 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -1327.039933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.039933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.239933 (E_RNA) where: Base-Base interactions energy: -763.426 where: short stacking energy: -314.197 Base-Backbone interact. energy: 0.273 local terms energy: -310.087047 where: bonds (distance) C4'-P energy: -56.734 bonds (distance) P-C4' energy: -62.022 flat angles C4'-P-C4' energy: -63.505 flat angles P-C4'-P energy: -38.725 tors. eta vs tors. theta energy: -89.101 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -1300.926676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.926676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.126676 (E_RNA) where: Base-Base interactions energy: -758.844 where: short stacking energy: -297.808 Base-Backbone interact. energy: -0.313 local terms energy: -296.969961 where: bonds (distance) C4'-P energy: -67.885 bonds (distance) P-C4' energy: -51.665 flat angles C4'-P-C4' energy: -60.769 flat angles P-C4'-P energy: -28.174 tors. eta vs tors. theta energy: -88.477 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -1264.086028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.086028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.486028 (E_RNA) where: Base-Base interactions energy: -705.035 where: short stacking energy: -280.683 Base-Backbone interact. energy: 0.397 local terms energy: -303.848385 where: bonds (distance) C4'-P energy: -60.836 bonds (distance) P-C4' energy: -51.614 flat angles C4'-P-C4' energy: -72.189 flat angles P-C4'-P energy: -44.584 tors. eta vs tors. theta energy: -74.624 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -1236.235650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.235650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.235650 (E_RNA) where: Base-Base interactions energy: -706.989 where: short stacking energy: -275.815 Base-Backbone interact. energy: -1.160 local terms energy: -276.086683 where: bonds (distance) C4'-P energy: -41.714 bonds (distance) P-C4' energy: -60.479 flat angles C4'-P-C4' energy: -58.716 flat angles P-C4'-P energy: -42.350 tors. eta vs tors. theta energy: -72.827 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1542.225451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.225451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.825451 (E_RNA) where: Base-Base interactions energy: -905.679 where: short stacking energy: -387.101 Base-Backbone interact. energy: -1.594 local terms energy: -377.552170 where: bonds (distance) C4'-P energy: -66.945 bonds (distance) P-C4' energy: -66.857 flat angles C4'-P-C4' energy: -77.515 flat angles P-C4'-P energy: -52.982 tors. eta vs tors. theta energy: -113.253 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -1470.534697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.534697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.134697 (E_RNA) where: Base-Base interactions energy: -849.010 where: short stacking energy: -361.882 Base-Backbone interact. energy: 0.172 local terms energy: -373.296723 where: bonds (distance) C4'-P energy: -68.876 bonds (distance) P-C4' energy: -65.969 flat angles C4'-P-C4' energy: -74.407 flat angles P-C4'-P energy: -58.523 tors. eta vs tors. theta energy: -105.521 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -1488.975431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.975431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.375431 (E_RNA) where: Base-Base interactions energy: -857.778 where: short stacking energy: -350.094 Base-Backbone interact. energy: -1.816 local terms energy: -373.781523 where: bonds (distance) C4'-P energy: -68.265 bonds (distance) P-C4' energy: -72.773 flat angles C4'-P-C4' energy: -67.013 flat angles P-C4'-P energy: -50.502 tors. eta vs tors. theta energy: -115.229 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -1432.991675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.991675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.191675 (E_RNA) where: Base-Base interactions energy: -837.724 where: short stacking energy: -357.602 Base-Backbone interact. energy: -1.767 local terms energy: -339.700602 where: bonds (distance) C4'-P energy: -51.871 bonds (distance) P-C4' energy: -64.336 flat angles C4'-P-C4' energy: -73.394 flat angles P-C4'-P energy: -48.842 tors. eta vs tors. theta energy: -101.258 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -1374.450272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.450272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.250272 (E_RNA) where: Base-Base interactions energy: -789.309 where: short stacking energy: -312.050 Base-Backbone interact. energy: -1.024 local terms energy: -324.917063 where: bonds (distance) C4'-P energy: -55.170 bonds (distance) P-C4' energy: -60.695 flat angles C4'-P-C4' energy: -75.347 flat angles P-C4'-P energy: -40.700 tors. eta vs tors. theta energy: -93.006 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -1371.433269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.433269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.233269 (E_RNA) where: Base-Base interactions energy: -785.508 where: short stacking energy: -316.409 Base-Backbone interact. energy: -0.889 local terms energy: -334.836362 where: bonds (distance) C4'-P energy: -62.028 bonds (distance) P-C4' energy: -58.725 flat angles C4'-P-C4' energy: -69.724 flat angles P-C4'-P energy: -49.978 tors. eta vs tors. theta energy: -94.381 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -1346.649688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.649688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.649688 (E_RNA) where: Base-Base interactions energy: -785.556 where: short stacking energy: -314.218 Base-Backbone interact. energy: -0.162 local terms energy: -308.931830 where: bonds (distance) C4'-P energy: -50.348 bonds (distance) P-C4' energy: -55.822 flat angles C4'-P-C4' energy: -74.595 flat angles P-C4'-P energy: -39.699 tors. eta vs tors. theta energy: -88.469 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -1327.981478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.981478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.381478 (E_RNA) where: Base-Base interactions energy: -783.149 where: short stacking energy: -313.933 Base-Backbone interact. energy: -0.920 local terms energy: -288.312599 where: bonds (distance) C4'-P energy: -40.768 bonds (distance) P-C4' energy: -41.127 flat angles C4'-P-C4' energy: -67.882 flat angles P-C4'-P energy: -42.305 tors. eta vs tors. theta energy: -96.231 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -1251.827888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.827888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.627888 (E_RNA) where: Base-Base interactions energy: -695.835 where: short stacking energy: -279.184 Base-Backbone interact. energy: -0.889 local terms energy: -295.903582 where: bonds (distance) C4'-P energy: -44.122 bonds (distance) P-C4' energy: -55.181 flat angles C4'-P-C4' energy: -73.071 flat angles P-C4'-P energy: -45.604 tors. eta vs tors. theta energy: -77.926 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -1243.816381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.816381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.616381 (E_RNA) where: Base-Base interactions energy: -705.536 where: short stacking energy: -274.406 Base-Backbone interact. energy: -1.162 local terms energy: -286.918920 where: bonds (distance) C4'-P energy: -65.136 bonds (distance) P-C4' energy: -40.473 flat angles C4'-P-C4' energy: -65.590 flat angles P-C4'-P energy: -45.067 tors. eta vs tors. theta energy: -70.653 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1542.791435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.791435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.191435 (E_RNA) where: Base-Base interactions energy: -902.056 where: short stacking energy: -373.756 Base-Backbone interact. energy: -1.008 local terms energy: -384.127947 where: bonds (distance) C4'-P energy: -66.648 bonds (distance) P-C4' energy: -66.638 flat angles C4'-P-C4' energy: -80.070 flat angles P-C4'-P energy: -59.603 tors. eta vs tors. theta energy: -111.169 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -1469.845831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.845831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.645831 (E_RNA) where: Base-Base interactions energy: -846.441 where: short stacking energy: -365.312 Base-Backbone interact. energy: 0.146 local terms energy: -364.351738 where: bonds (distance) C4'-P energy: -58.377 bonds (distance) P-C4' energy: -66.826 flat angles C4'-P-C4' energy: -76.826 flat angles P-C4'-P energy: -50.087 tors. eta vs tors. theta energy: -112.236 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -1449.592399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.592399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.992399 (E_RNA) where: Base-Base interactions energy: -844.549 where: short stacking energy: -344.736 Base-Backbone interact. energy: 3.810 local terms energy: -353.253832 where: bonds (distance) C4'-P energy: -62.014 bonds (distance) P-C4' energy: -67.146 flat angles C4'-P-C4' energy: -70.964 flat angles P-C4'-P energy: -52.802 tors. eta vs tors. theta energy: -100.328 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -1468.892141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.892141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.892141 (E_RNA) where: Base-Base interactions energy: -851.613 where: short stacking energy: -356.604 Base-Backbone interact. energy: -1.683 local terms energy: -363.596170 where: bonds (distance) C4'-P energy: -59.966 bonds (distance) P-C4' energy: -72.528 flat angles C4'-P-C4' energy: -72.179 flat angles P-C4'-P energy: -49.797 tors. eta vs tors. theta energy: -109.127 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -1397.248260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.248260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.648260 (E_RNA) where: Base-Base interactions energy: -789.324 where: short stacking energy: -331.307 Base-Backbone interact. energy: -0.164 local terms energy: -352.160422 where: bonds (distance) C4'-P energy: -62.203 bonds (distance) P-C4' energy: -58.510 flat angles C4'-P-C4' energy: -70.423 flat angles P-C4'-P energy: -55.476 tors. eta vs tors. theta energy: -105.549 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -1348.424236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.424236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.424236 (E_RNA) where: Base-Base interactions energy: -782.675 where: short stacking energy: -318.737 Base-Backbone interact. energy: 0.025 local terms energy: -313.774152 where: bonds (distance) C4'-P energy: -68.139 bonds (distance) P-C4' energy: -49.298 flat angles C4'-P-C4' energy: -63.574 flat angles P-C4'-P energy: -44.541 tors. eta vs tors. theta energy: -88.223 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -1360.912196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.912196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.912196 (E_RNA) where: Base-Base interactions energy: -776.485 where: short stacking energy: -302.165 Base-Backbone interact. energy: 2.898 local terms energy: -335.325021 where: bonds (distance) C4'-P energy: -57.241 bonds (distance) P-C4' energy: -54.758 flat angles C4'-P-C4' energy: -71.082 flat angles P-C4'-P energy: -52.748 tors. eta vs tors. theta energy: -99.496 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -1305.798641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.798641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.398641 (E_RNA) where: Base-Base interactions energy: -737.255 where: short stacking energy: -285.366 Base-Backbone interact. energy: -1.046 local terms energy: -310.097523 where: bonds (distance) C4'-P energy: -52.693 bonds (distance) P-C4' energy: -56.635 flat angles C4'-P-C4' energy: -68.990 flat angles P-C4'-P energy: -44.149 tors. eta vs tors. theta energy: -87.631 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -1272.575601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.575601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.375601 (E_RNA) where: Base-Base interactions energy: -723.254 where: short stacking energy: -300.726 Base-Backbone interact. energy: -1.990 local terms energy: -288.131873 where: bonds (distance) C4'-P energy: -43.125 bonds (distance) P-C4' energy: -58.325 flat angles C4'-P-C4' energy: -61.008 flat angles P-C4'-P energy: -37.173 tors. eta vs tors. theta energy: -88.501 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -1198.492019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.492019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.092019 (E_RNA) where: Base-Base interactions energy: -687.024 where: short stacking energy: -270.447 Base-Backbone interact. energy: 0.222 local terms energy: -263.289152 where: bonds (distance) C4'-P energy: -53.430 bonds (distance) P-C4' energy: -56.984 flat angles C4'-P-C4' energy: -55.874 flat angles P-C4'-P energy: -32.280 tors. eta vs tors. theta energy: -64.721 Dist. restrs. and SS energy: -248.400 (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: 3 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1552.858602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.858602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.458602 (E_RNA) where: Base-Base interactions energy: -902.891 where: short stacking energy: -365.266 Base-Backbone interact. energy: -1.337 local terms energy: -391.230456 where: bonds (distance) C4'-P energy: -70.145 bonds (distance) P-C4' energy: -73.858 flat angles C4'-P-C4' energy: -83.844 flat angles P-C4'-P energy: -50.724 tors. eta vs tors. theta energy: -112.659 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -1487.085717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.085717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.485717 (E_RNA) where: Base-Base interactions energy: -850.649 where: short stacking energy: -372.580 Base-Backbone interact. energy: -0.844 local terms energy: -379.992705 where: bonds (distance) C4'-P energy: -73.807 bonds (distance) P-C4' energy: -69.833 flat angles C4'-P-C4' energy: -77.028 flat angles P-C4'-P energy: -48.027 tors. eta vs tors. theta energy: -111.298 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -1446.277764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.277764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.477764 (E_RNA) where: Base-Base interactions energy: -842.046 where: short stacking energy: -355.078 Base-Backbone interact. energy: -1.734 local terms energy: -348.697825 where: bonds (distance) C4'-P energy: -50.888 bonds (distance) P-C4' energy: -69.906 flat angles C4'-P-C4' energy: -71.533 flat angles P-C4'-P energy: -47.956 tors. eta vs tors. theta energy: -108.414 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -1457.892391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.892391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.692391 (E_RNA) where: Base-Base interactions energy: -855.129 where: short stacking energy: -357.290 Base-Backbone interact. energy: -0.379 local terms energy: -343.184557 where: bonds (distance) C4'-P energy: -55.247 bonds (distance) P-C4' energy: -55.511 flat angles C4'-P-C4' energy: -79.647 flat angles P-C4'-P energy: -43.197 tors. eta vs tors. theta energy: -109.583 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -1398.894567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.894567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.494567 (E_RNA) where: Base-Base interactions energy: -816.935 where: short stacking energy: -323.495 Base-Backbone interact. energy: -1.185 local terms energy: -323.374388 where: bonds (distance) C4'-P energy: -59.451 bonds (distance) P-C4' energy: -54.663 flat angles C4'-P-C4' energy: -68.712 flat angles P-C4'-P energy: -51.717 tors. eta vs tors. theta energy: -88.831 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -1374.256863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.256863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.456863 (E_RNA) where: Base-Base interactions energy: -786.437 where: short stacking energy: -326.626 Base-Backbone interact. energy: 2.119 local terms energy: -336.139061 where: bonds (distance) C4'-P energy: -56.098 bonds (distance) P-C4' energy: -64.497 flat angles C4'-P-C4' energy: -69.385 flat angles P-C4'-P energy: -51.750 tors. eta vs tors. theta energy: -94.409 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -1328.478446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.478446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.678446 (E_RNA) where: Base-Base interactions energy: -747.097 where: short stacking energy: -301.599 Base-Backbone interact. energy: -0.441 local terms energy: -327.139722 where: bonds (distance) C4'-P energy: -61.528 bonds (distance) P-C4' energy: -48.655 flat angles C4'-P-C4' energy: -74.602 flat angles P-C4'-P energy: -46.048 tors. eta vs tors. theta energy: -96.307 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -1298.907896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.907896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.907896 (E_RNA) where: Base-Base interactions energy: -738.865 where: short stacking energy: -294.264 Base-Backbone interact. energy: -0.787 local terms energy: -307.256477 where: bonds (distance) C4'-P energy: -58.869 bonds (distance) P-C4' energy: -57.800 flat angles C4'-P-C4' energy: -65.120 flat angles P-C4'-P energy: -41.459 tors. eta vs tors. theta energy: -84.008 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -1292.380950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.380950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.780950 (E_RNA) where: Base-Base interactions energy: -721.040 where: short stacking energy: -286.445 Base-Backbone interact. energy: -1.435 local terms energy: -314.305863 where: bonds (distance) C4'-P energy: -55.459 bonds (distance) P-C4' energy: -53.220 flat angles C4'-P-C4' energy: -72.870 flat angles P-C4'-P energy: -45.653 tors. eta vs tors. theta energy: -87.104 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -1214.475726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.475726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.675726 (E_RNA) where: Base-Base interactions energy: -708.786 where: short stacking energy: -276.981 Base-Backbone interact. energy: -1.907 local terms energy: -249.982962 where: bonds (distance) C4'-P energy: -42.378 bonds (distance) P-C4' energy: -37.384 flat angles C4'-P-C4' energy: -52.942 flat angles P-C4'-P energy: -49.930 tors. eta vs tors. theta energy: -67.350 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -1540.476897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.476897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.076897 (E_RNA) where: Base-Base interactions energy: -896.412 where: short stacking energy: -374.666 Base-Backbone interact. energy: -1.368 local terms energy: -385.296566 where: bonds (distance) C4'-P energy: -71.134 bonds (distance) P-C4' energy: -65.841 flat angles C4'-P-C4' energy: -79.515 flat angles P-C4'-P energy: -55.500 tors. eta vs tors. theta energy: -113.306 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -1484.025079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.025079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.625079 (E_RNA) where: Base-Base interactions energy: -853.998 where: short stacking energy: -350.421 Base-Backbone interact. energy: -1.438 local terms energy: -371.188484 where: bonds (distance) C4'-P energy: -69.426 bonds (distance) P-C4' energy: -76.617 flat angles C4'-P-C4' energy: -76.117 flat angles P-C4'-P energy: -47.983 tors. eta vs tors. theta energy: -101.046 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -1458.485780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.485780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.285780 (E_RNA) where: Base-Base interactions energy: -839.211 where: short stacking energy: -352.125 Base-Backbone interact. energy: -1.251 local terms energy: -358.823555 where: bonds (distance) C4'-P energy: -72.806 bonds (distance) P-C4' energy: -62.610 flat angles C4'-P-C4' energy: -75.195 flat angles P-C4'-P energy: -46.966 tors. eta vs tors. theta energy: -101.246 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -1442.486165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.486165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.686165 (E_RNA) where: Base-Base interactions energy: -855.798 where: short stacking energy: -358.828 Base-Backbone interact. energy: 0.652 local terms energy: -333.539945 where: bonds (distance) C4'-P energy: -54.745 bonds (distance) P-C4' energy: -52.849 flat angles C4'-P-C4' energy: -73.763 flat angles P-C4'-P energy: -47.752 tors. eta vs tors. theta energy: -104.431 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -1385.561398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.561398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.761398 (E_RNA) where: Base-Base interactions energy: -801.836 where: short stacking energy: -326.104 Base-Backbone interact. energy: -0.163 local terms energy: -329.762126 where: bonds (distance) C4'-P energy: -54.397 bonds (distance) P-C4' energy: -54.759 flat angles C4'-P-C4' energy: -71.372 flat angles P-C4'-P energy: -49.189 tors. eta vs tors. theta energy: -100.045 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -1398.001943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.001943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.401943 (E_RNA) where: Base-Base interactions energy: -797.131 where: short stacking energy: -325.814 Base-Backbone interact. energy: -1.387 local terms energy: -343.883936 where: bonds (distance) C4'-P energy: -50.904 bonds (distance) P-C4' energy: -67.202 flat angles C4'-P-C4' energy: -74.931 flat angles P-C4'-P energy: -46.991 tors. eta vs tors. theta energy: -103.855 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -1307.220890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.220890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.620890 (E_RNA) where: Base-Base interactions energy: -737.005 where: short stacking energy: -295.952 Base-Backbone interact. energy: -2.266 local terms energy: -312.350156 where: bonds (distance) C4'-P energy: -56.049 bonds (distance) P-C4' energy: -50.109 flat angles C4'-P-C4' energy: -73.695 flat angles P-C4'-P energy: -46.711 tors. eta vs tors. theta energy: -85.786 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -1336.190253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.190253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.590253 (E_RNA) where: Base-Base interactions energy: -745.078 where: short stacking energy: -302.704 Base-Backbone interact. energy: 0.356 local terms energy: -335.867842 where: bonds (distance) C4'-P energy: -57.060 bonds (distance) P-C4' energy: -54.865 flat angles C4'-P-C4' energy: -74.904 flat angles P-C4'-P energy: -56.400 tors. eta vs tors. theta energy: -92.639 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -1274.067835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.067835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.267835 (E_RNA) where: Base-Base interactions energy: -717.266 where: short stacking energy: -284.475 Base-Backbone interact. energy: 0.885 local terms energy: -303.886725 where: bonds (distance) C4'-P energy: -58.161 bonds (distance) P-C4' energy: -48.055 flat angles C4'-P-C4' energy: -70.913 flat angles P-C4'-P energy: -42.847 tors. eta vs tors. theta energy: -83.910 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -1231.807420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.807420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.607420 (E_RNA) where: Base-Base interactions energy: -689.256 where: short stacking energy: -263.523 Base-Backbone interact. energy: -0.667 local terms energy: -291.683927 where: bonds (distance) C4'-P energy: -54.864 bonds (distance) P-C4' energy: -62.235 flat angles C4'-P-C4' energy: -64.913 flat angles P-C4'-P energy: -36.649 tors. eta vs tors. theta energy: -73.022 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1545.287518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.287518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.887518 (E_RNA) where: Base-Base interactions energy: -909.990 where: short stacking energy: -374.789 Base-Backbone interact. energy: 0.670 local terms energy: -378.567389 where: bonds (distance) C4'-P energy: -66.459 bonds (distance) P-C4' energy: -72.809 flat angles C4'-P-C4' energy: -73.602 flat angles P-C4'-P energy: -53.563 tors. eta vs tors. theta energy: -112.134 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -1471.634616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.634616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.034616 (E_RNA) where: Base-Base interactions energy: -839.983 where: short stacking energy: -366.236 Base-Backbone interact. energy: -1.311 local terms energy: -374.740735 where: bonds (distance) C4'-P energy: -61.179 bonds (distance) P-C4' energy: -72.126 flat angles C4'-P-C4' energy: -74.793 flat angles P-C4'-P energy: -60.812 tors. eta vs tors. theta energy: -105.831 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -1461.344689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.344689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.944689 (E_RNA) where: Base-Base interactions energy: -849.738 where: short stacking energy: -354.017 Base-Backbone interact. energy: -1.035 local terms energy: -353.171131 where: bonds (distance) C4'-P energy: -49.922 bonds (distance) P-C4' energy: -65.045 flat angles C4'-P-C4' energy: -69.350 flat angles P-C4'-P energy: -54.943 tors. eta vs tors. theta energy: -113.911 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -1452.168650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.168650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.568650 (E_RNA) where: Base-Base interactions energy: -848.565 where: short stacking energy: -354.529 Base-Backbone interact. energy: 1.630 local terms energy: -349.633010 where: bonds (distance) C4'-P energy: -65.344 bonds (distance) P-C4' energy: -58.869 flat angles C4'-P-C4' energy: -73.349 flat angles P-C4'-P energy: -46.206 tors. eta vs tors. theta energy: -105.865 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -1384.742480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.742480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.342480 (E_RNA) where: Base-Base interactions energy: -829.496 where: short stacking energy: -332.016 Base-Backbone interact. energy: -0.469 local terms energy: -297.377501 where: bonds (distance) C4'-P energy: -49.155 bonds (distance) P-C4' energy: -57.090 flat angles C4'-P-C4' energy: -63.083 flat angles P-C4'-P energy: -32.514 tors. eta vs tors. theta energy: -95.535 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -1367.911883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.911883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.911883 (E_RNA) where: Base-Base interactions energy: -800.015 where: short stacking energy: -326.058 Base-Backbone interact. energy: -1.429 local terms energy: -314.467605 where: bonds (distance) C4'-P energy: -59.483 bonds (distance) P-C4' energy: -45.626 flat angles C4'-P-C4' energy: -75.508 flat angles P-C4'-P energy: -41.900 tors. eta vs tors. theta energy: -91.950 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -1325.020866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.020866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.420866 (E_RNA) where: Base-Base interactions energy: -767.571 where: short stacking energy: -310.585 Base-Backbone interact. energy: -0.305 local terms energy: -301.545414 where: bonds (distance) C4'-P energy: -64.129 bonds (distance) P-C4' energy: -53.522 flat angles C4'-P-C4' energy: -67.106 flat angles P-C4'-P energy: -31.406 tors. eta vs tors. theta energy: -85.383 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -1328.965906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.965906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.565906 (E_RNA) where: Base-Base interactions energy: -765.031 where: short stacking energy: -314.494 Base-Backbone interact. energy: 1.263 local terms energy: -316.798574 where: bonds (distance) C4'-P energy: -60.724 bonds (distance) P-C4' energy: -58.278 flat angles C4'-P-C4' energy: -71.837 flat angles P-C4'-P energy: -27.978 tors. eta vs tors. theta energy: -97.983 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -1260.517479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.517479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.717479 (E_RNA) where: Base-Base interactions energy: -709.813 where: short stacking energy: -278.679 Base-Backbone interact. energy: -1.428 local terms energy: -295.475941 where: bonds (distance) C4'-P energy: -41.155 bonds (distance) P-C4' energy: -67.917 flat angles C4'-P-C4' energy: -72.976 flat angles P-C4'-P energy: -38.345 tors. eta vs tors. theta energy: -75.083 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -1224.489128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.489128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.889128 (E_RNA) where: Base-Base interactions energy: -671.812 where: short stacking energy: -265.699 Base-Backbone interact. energy: -3.611 local terms energy: -302.466784 where: bonds (distance) C4'-P energy: -55.472 bonds (distance) P-C4' energy: -64.956 flat angles C4'-P-C4' energy: -71.543 flat angles P-C4'-P energy: -34.086 tors. eta vs tors. theta energy: -76.410 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -1536.520862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.520862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.320862 (E_RNA) where: Base-Base interactions energy: -895.793 where: short stacking energy: -371.016 Base-Backbone interact. energy: -0.837 local terms energy: -380.690806 where: bonds (distance) C4'-P energy: -65.069 bonds (distance) P-C4' energy: -69.406 flat angles C4'-P-C4' energy: -85.731 flat angles P-C4'-P energy: -53.172 tors. eta vs tors. theta energy: -107.313 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -1457.760852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.760852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.760852 (E_RNA) where: Base-Base interactions energy: -857.563 where: short stacking energy: -362.918 Base-Backbone interact. energy: -1.677 local terms energy: -346.521044 where: bonds (distance) C4'-P energy: -67.495 bonds (distance) P-C4' energy: -64.608 flat angles C4'-P-C4' energy: -65.733 flat angles P-C4'-P energy: -44.587 tors. eta vs tors. theta energy: -104.098 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -1489.626286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.626286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.026286 (E_RNA) where: Base-Base interactions energy: -865.733 where: short stacking energy: -358.595 Base-Backbone interact. energy: -0.782 local terms energy: -367.511455 where: bonds (distance) C4'-P energy: -62.284 bonds (distance) P-C4' energy: -69.816 flat angles C4'-P-C4' energy: -73.263 flat angles P-C4'-P energy: -50.401 tors. eta vs tors. theta energy: -111.748 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -1453.838673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.838673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.438673 (E_RNA) where: Base-Base interactions energy: -832.878 where: short stacking energy: -330.208 Base-Backbone interact. energy: -0.617 local terms energy: -362.943431 where: bonds (distance) C4'-P energy: -68.016 bonds (distance) P-C4' energy: -64.648 flat angles C4'-P-C4' energy: -75.412 flat angles P-C4'-P energy: -50.439 tors. eta vs tors. theta energy: -104.428 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -1373.665258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.665258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.665258 (E_RNA) where: Base-Base interactions energy: -798.757 where: short stacking energy: -319.194 Base-Backbone interact. energy: 1.815 local terms energy: -324.723903 where: bonds (distance) C4'-P energy: -63.290 bonds (distance) P-C4' energy: -64.924 flat angles C4'-P-C4' energy: -63.097 flat angles P-C4'-P energy: -41.268 tors. eta vs tors. theta energy: -92.145 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -1368.822691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.822691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.422691 (E_RNA) where: Base-Base interactions energy: -793.131 where: short stacking energy: -310.882 Base-Backbone interact. energy: -1.163 local terms energy: -317.129041 where: bonds (distance) C4'-P energy: -62.619 bonds (distance) P-C4' energy: -66.151 flat angles C4'-P-C4' energy: -60.693 flat angles P-C4'-P energy: -38.215 tors. eta vs tors. theta energy: -89.452 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -1361.765522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.765522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.365522 (E_RNA) where: Base-Base interactions energy: -768.600 where: short stacking energy: -314.238 Base-Backbone interact. energy: -1.163 local terms energy: -343.601986 where: bonds (distance) C4'-P energy: -53.587 bonds (distance) P-C4' energy: -70.160 flat angles C4'-P-C4' energy: -77.947 flat angles P-C4'-P energy: -53.042 tors. eta vs tors. theta energy: -88.866 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -1307.455296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.455296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.455296 (E_RNA) where: Base-Base interactions energy: -754.314 where: short stacking energy: -286.313 Base-Backbone interact. energy: -0.169 local terms energy: -300.972254 where: bonds (distance) C4'-P energy: -64.272 bonds (distance) P-C4' energy: -42.853 flat angles C4'-P-C4' energy: -62.244 flat angles P-C4'-P energy: -42.699 tors. eta vs tors. theta energy: -88.904 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -1255.301598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.301598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.501598 (E_RNA) where: Base-Base interactions energy: -703.484 where: short stacking energy: -296.611 Base-Backbone interact. energy: 1.505 local terms energy: -299.522285 where: bonds (distance) C4'-P energy: -62.379 bonds (distance) P-C4' energy: -50.223 flat angles C4'-P-C4' energy: -63.054 flat angles P-C4'-P energy: -38.459 tors. eta vs tors. theta energy: -85.408 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -1196.934734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.934734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.934734 (E_RNA) where: Base-Base interactions energy: -682.976 where: short stacking energy: -258.582 Base-Backbone interact. energy: -1.653 local terms energy: -269.305917 where: bonds (distance) C4'-P energy: -49.283 bonds (distance) P-C4' energy: -52.408 flat angles C4'-P-C4' energy: -66.952 flat angles P-C4'-P energy: -35.452 tors. eta vs tors. theta energy: -65.211 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -1539.868019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.868019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.268019 (E_RNA) where: Base-Base interactions energy: -899.778 where: short stacking energy: -364.778 Base-Backbone interact. energy: -0.686 local terms energy: -383.803494 where: bonds (distance) C4'-P energy: -63.741 bonds (distance) P-C4' energy: -64.294 flat angles C4'-P-C4' energy: -78.249 flat angles P-C4'-P energy: -61.460 tors. eta vs tors. theta energy: -116.058 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -1460.583595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.583595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.183595 (E_RNA) where: Base-Base interactions energy: -842.775 where: short stacking energy: -368.302 Base-Backbone interact. energy: -1.009 local terms energy: -359.399952 where: bonds (distance) C4'-P energy: -68.557 bonds (distance) P-C4' energy: -65.996 flat angles C4'-P-C4' energy: -69.744 flat angles P-C4'-P energy: -45.997 tors. eta vs tors. theta energy: -109.107 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -1490.938928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.938928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.338928 (E_RNA) where: Base-Base interactions energy: -856.727 where: short stacking energy: -352.171 Base-Backbone interact. energy: -0.017 local terms energy: -378.595031 where: bonds (distance) C4'-P energy: -67.482 bonds (distance) P-C4' energy: -67.894 flat angles C4'-P-C4' energy: -75.682 flat angles P-C4'-P energy: -51.045 tors. eta vs tors. theta energy: -116.492 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -1448.745038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.745038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.145038 (E_RNA) where: Base-Base interactions energy: -833.346 where: short stacking energy: -345.142 Base-Backbone interact. energy: -0.461 local terms energy: -359.338014 where: bonds (distance) C4'-P energy: -66.289 bonds (distance) P-C4' energy: -62.936 flat angles C4'-P-C4' energy: -76.813 flat angles P-C4'-P energy: -46.124 tors. eta vs tors. theta energy: -107.176 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -1363.972233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.972233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.172233 (E_RNA) where: Base-Base interactions energy: -771.292 where: short stacking energy: -308.319 Base-Backbone interact. energy: -1.861 local terms energy: -337.019879 where: bonds (distance) C4'-P energy: -66.400 bonds (distance) P-C4' energy: -63.382 flat angles C4'-P-C4' energy: -67.923 flat angles P-C4'-P energy: -44.655 tors. eta vs tors. theta energy: -94.660 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -1375.485816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.485816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.285816 (E_RNA) where: Base-Base interactions energy: -790.278 where: short stacking energy: -314.617 Base-Backbone interact. energy: -0.500 local terms energy: -325.508020 where: bonds (distance) C4'-P energy: -62.184 bonds (distance) P-C4' energy: -61.372 flat angles C4'-P-C4' energy: -67.368 flat angles P-C4'-P energy: -42.050 tors. eta vs tors. theta energy: -92.535 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -1307.850564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.850564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.250564 (E_RNA) where: Base-Base interactions energy: -748.983 where: short stacking energy: -293.844 Base-Backbone interact. energy: -0.690 local terms energy: -302.578002 where: bonds (distance) C4'-P energy: -54.870 bonds (distance) P-C4' energy: -59.822 flat angles C4'-P-C4' energy: -57.402 flat angles P-C4'-P energy: -36.720 tors. eta vs tors. theta energy: -93.764 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -1301.657398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.657398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.657398 (E_RNA) where: Base-Base interactions energy: -735.446 where: short stacking energy: -286.614 Base-Backbone interact. energy: -1.001 local terms energy: -313.210916 where: bonds (distance) C4'-P energy: -56.234 bonds (distance) P-C4' energy: -54.996 flat angles C4'-P-C4' energy: -76.150 flat angles P-C4'-P energy: -42.754 tors. eta vs tors. theta energy: -83.077 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -1253.102924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.102924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.902924 (E_RNA) where: Base-Base interactions energy: -717.776 where: short stacking energy: -282.594 Base-Backbone interact. energy: 0.366 local terms energy: -285.492689 where: bonds (distance) C4'-P energy: -52.251 bonds (distance) P-C4' energy: -53.407 flat angles C4'-P-C4' energy: -64.771 flat angles P-C4'-P energy: -37.763 tors. eta vs tors. theta energy: -77.301 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -1200.946730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.946730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.946730 (E_RNA) where: Base-Base interactions energy: -685.665 where: short stacking energy: -249.585 Base-Backbone interact. energy: -1.291 local terms energy: -270.991021 where: bonds (distance) C4'-P energy: -43.632 bonds (distance) P-C4' energy: -66.792 flat angles C4'-P-C4' energy: -53.055 flat angles P-C4'-P energy: -40.515 tors. eta vs tors. theta energy: -66.997 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -1532.700781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.700781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.300781 (E_RNA) where: Base-Base interactions energy: -881.360 where: short stacking energy: -369.060 Base-Backbone interact. energy: -1.245 local terms energy: -401.695634 where: bonds (distance) C4'-P energy: -63.283 bonds (distance) P-C4' energy: -79.766 flat angles C4'-P-C4' energy: -84.316 flat angles P-C4'-P energy: -58.013 tors. eta vs tors. theta energy: -116.317 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -1472.318018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.318018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.518018 (E_RNA) where: Base-Base interactions energy: -839.681 where: short stacking energy: -347.477 Base-Backbone interact. energy: 0.555 local terms energy: -379.392283 where: bonds (distance) C4'-P energy: -61.539 bonds (distance) P-C4' energy: -68.304 flat angles C4'-P-C4' energy: -80.848 flat angles P-C4'-P energy: -60.075 tors. eta vs tors. theta energy: -108.626 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -1487.302121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.302121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.102121 (E_RNA) where: Base-Base interactions energy: -864.092 where: short stacking energy: -372.150 Base-Backbone interact. energy: -1.081 local terms energy: -362.929610 where: bonds (distance) C4'-P energy: -63.841 bonds (distance) P-C4' energy: -64.192 flat angles C4'-P-C4' energy: -72.123 flat angles P-C4'-P energy: -51.762 tors. eta vs tors. theta energy: -111.012 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -1430.893054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.893054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.693054 (E_RNA) where: Base-Base interactions energy: -823.923 where: short stacking energy: -341.275 Base-Backbone interact. energy: -0.928 local terms energy: -355.841844 where: bonds (distance) C4'-P energy: -54.471 bonds (distance) P-C4' energy: -69.168 flat angles C4'-P-C4' energy: -78.559 flat angles P-C4'-P energy: -54.820 tors. eta vs tors. theta energy: -98.824 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -1393.667455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.667455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.867455 (E_RNA) where: Base-Base interactions energy: -803.673 where: short stacking energy: -333.073 Base-Backbone interact. energy: -0.901 local terms energy: -335.293142 where: bonds (distance) C4'-P energy: -65.888 bonds (distance) P-C4' energy: -59.601 flat angles C4'-P-C4' energy: -75.253 flat angles P-C4'-P energy: -42.194 tors. eta vs tors. theta energy: -92.357 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -1330.884761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.884761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.084761 (E_RNA) where: Base-Base interactions energy: -771.792 where: short stacking energy: -311.462 Base-Backbone interact. energy: -1.505 local terms energy: -303.787277 where: bonds (distance) C4'-P energy: -47.647 bonds (distance) P-C4' energy: -58.300 flat angles C4'-P-C4' energy: -62.349 flat angles P-C4'-P energy: -45.875 tors. eta vs tors. theta energy: -89.616 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -1362.171100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.171100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.571100 (E_RNA) where: Base-Base interactions energy: -779.437 where: short stacking energy: -314.858 Base-Backbone interact. energy: -0.189 local terms energy: -326.945647 where: bonds (distance) C4'-P energy: -45.255 bonds (distance) P-C4' energy: -72.891 flat angles C4'-P-C4' energy: -75.646 flat angles P-C4'-P energy: -43.227 tors. eta vs tors. theta energy: -89.926 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -1305.232177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.232177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.832177 (E_RNA) where: Base-Base interactions energy: -743.662 where: short stacking energy: -299.479 Base-Backbone interact. energy: -0.679 local terms energy: -312.491386 where: bonds (distance) C4'-P energy: -66.739 bonds (distance) P-C4' energy: -49.438 flat angles C4'-P-C4' energy: -65.962 flat angles P-C4'-P energy: -45.094 tors. eta vs tors. theta energy: -85.257 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -1258.610677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.610677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.410677 (E_RNA) where: Base-Base interactions energy: -711.222 where: short stacking energy: -273.497 Base-Backbone interact. energy: -1.087 local terms energy: -296.102380 where: bonds (distance) C4'-P energy: -50.902 bonds (distance) P-C4' energy: -65.466 flat angles C4'-P-C4' energy: -63.776 flat angles P-C4'-P energy: -39.581 tors. eta vs tors. theta energy: -76.377 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -1212.695952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.695952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.095952 (E_RNA) where: Base-Base interactions energy: -701.376 where: short stacking energy: -275.484 Base-Backbone interact. energy: -1.126 local terms energy: -263.593867 where: bonds (distance) C4'-P energy: -48.180 bonds (distance) P-C4' energy: -46.788 flat angles C4'-P-C4' energy: -61.336 flat angles P-C4'-P energy: -40.645 tors. eta vs tors. theta energy: -66.646 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -1524.653969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.653969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.253969 (E_RNA) where: Base-Base interactions energy: -894.451 where: short stacking energy: -355.662 Base-Backbone interact. energy: -1.846 local terms energy: -370.957162 where: bonds (distance) C4'-P energy: -66.709 bonds (distance) P-C4' energy: -61.277 flat angles C4'-P-C4' energy: -81.888 flat angles P-C4'-P energy: -51.855 tors. eta vs tors. theta energy: -109.227 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -1518.921061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.921061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.121061 (E_RNA) where: Base-Base interactions energy: -883.068 where: short stacking energy: -368.559 Base-Backbone interact. energy: -0.288 local terms energy: -381.765672 where: bonds (distance) C4'-P energy: -67.366 bonds (distance) P-C4' energy: -70.330 flat angles C4'-P-C4' energy: -79.378 flat angles P-C4'-P energy: -49.608 tors. eta vs tors. theta energy: -115.084 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -1451.760896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.760896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.160896 (E_RNA) where: Base-Base interactions energy: -845.104 where: short stacking energy: -359.526 Base-Backbone interact. energy: -0.819 local terms energy: -350.237116 where: bonds (distance) C4'-P energy: -55.450 bonds (distance) P-C4' energy: -67.948 flat angles C4'-P-C4' energy: -76.447 flat angles P-C4'-P energy: -51.363 tors. eta vs tors. theta energy: -99.030 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -1431.163096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.163096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.763096 (E_RNA) where: Base-Base interactions energy: -811.969 where: short stacking energy: -329.418 Base-Backbone interact. energy: -2.188 local terms energy: -359.605637 where: bonds (distance) C4'-P energy: -68.713 bonds (distance) P-C4' energy: -62.187 flat angles C4'-P-C4' energy: -76.297 flat angles P-C4'-P energy: -51.148 tors. eta vs tors. theta energy: -101.261 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -1418.923724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.923724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.323724 (E_RNA) where: Base-Base interactions energy: -809.563 where: short stacking energy: -337.675 Base-Backbone interact. energy: -1.749 local terms energy: -352.011868 where: bonds (distance) C4'-P energy: -72.650 bonds (distance) P-C4' energy: -58.649 flat angles C4'-P-C4' energy: -70.978 flat angles P-C4'-P energy: -47.283 tors. eta vs tors. theta energy: -102.450 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -1377.098525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.098525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.098525 (E_RNA) where: Base-Base interactions energy: -781.470 where: short stacking energy: -316.517 Base-Backbone interact. energy: 0.399 local terms energy: -344.027492 where: bonds (distance) C4'-P energy: -66.565 bonds (distance) P-C4' energy: -64.530 flat angles C4'-P-C4' energy: -66.369 flat angles P-C4'-P energy: -47.775 tors. eta vs tors. theta energy: -98.789 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -1324.503105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.503105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.703105 (E_RNA) where: Base-Base interactions energy: -750.231 where: short stacking energy: -306.025 Base-Backbone interact. energy: -1.305 local terms energy: -319.166636 where: bonds (distance) C4'-P energy: -64.660 bonds (distance) P-C4' energy: -67.200 flat angles C4'-P-C4' energy: -51.054 flat angles P-C4'-P energy: -44.378 tors. eta vs tors. theta energy: -91.875 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -1298.153442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.153442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.353442 (E_RNA) where: Base-Base interactions energy: -769.662 where: short stacking energy: -299.162 Base-Backbone interact. energy: -1.746 local terms energy: -281.945423 where: bonds (distance) C4'-P energy: -48.142 bonds (distance) P-C4' energy: -46.326 flat angles C4'-P-C4' energy: -61.841 flat angles P-C4'-P energy: -36.834 tors. eta vs tors. theta energy: -88.802 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -1272.439502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.439502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.639502 (E_RNA) where: Base-Base interactions energy: -735.052 where: short stacking energy: -290.176 Base-Backbone interact. energy: 1.258 local terms energy: -284.845111 where: bonds (distance) C4'-P energy: -53.403 bonds (distance) P-C4' energy: -57.325 flat angles C4'-P-C4' energy: -57.956 flat angles P-C4'-P energy: -39.246 tors. eta vs tors. theta energy: -76.915 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -1207.167680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.167680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.967680 (E_RNA) where: Base-Base interactions energy: -674.949 where: short stacking energy: -251.823 Base-Backbone interact. energy: -1.138 local terms energy: -280.880793 where: bonds (distance) C4'-P energy: -54.602 bonds (distance) P-C4' energy: -61.484 flat angles C4'-P-C4' energy: -57.465 flat angles P-C4'-P energy: -46.416 tors. eta vs tors. theta energy: -60.914 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -1513.281110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.281110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.081110 (E_RNA) where: Base-Base interactions energy: -878.661 where: short stacking energy: -363.107 Base-Backbone interact. energy: 1.495 local terms energy: -376.915259 where: bonds (distance) C4'-P energy: -68.823 bonds (distance) P-C4' energy: -70.118 flat angles C4'-P-C4' energy: -73.257 flat angles P-C4'-P energy: -50.748 tors. eta vs tors. theta energy: -113.969 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -1509.778160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.778160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.378160 (E_RNA) where: Base-Base interactions energy: -873.473 where: short stacking energy: -370.384 Base-Backbone interact. energy: -0.347 local terms energy: -378.558334 where: bonds (distance) C4'-P energy: -59.505 bonds (distance) P-C4' energy: -72.034 flat angles C4'-P-C4' energy: -77.133 flat angles P-C4'-P energy: -56.661 tors. eta vs tors. theta energy: -113.226 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -1444.178693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.178693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.778693 (E_RNA) where: Base-Base interactions energy: -823.810 where: short stacking energy: -329.047 Base-Backbone interact. energy: 0.612 local terms energy: -363.581134 where: bonds (distance) C4'-P energy: -64.234 bonds (distance) P-C4' energy: -61.847 flat angles C4'-P-C4' energy: -80.664 flat angles P-C4'-P energy: -54.317 tors. eta vs tors. theta energy: -102.520 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -1424.984530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.984530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.384530 (E_RNA) where: Base-Base interactions energy: -838.874 where: short stacking energy: -355.982 Base-Backbone interact. energy: -3.382 local terms energy: -327.128516 where: bonds (distance) C4'-P energy: -47.719 bonds (distance) P-C4' energy: -61.333 flat angles C4'-P-C4' energy: -74.588 flat angles P-C4'-P energy: -38.029 tors. eta vs tors. theta energy: -105.460 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -1430.888062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.888062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.488062 (E_RNA) where: Base-Base interactions energy: -827.206 where: short stacking energy: -342.705 Base-Backbone interact. energy: -0.604 local terms energy: -345.678003 where: bonds (distance) C4'-P energy: -60.433 bonds (distance) P-C4' energy: -65.348 flat angles C4'-P-C4' energy: -75.323 flat angles P-C4'-P energy: -37.539 tors. eta vs tors. theta energy: -107.036 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -1381.561667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.561667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.961667 (E_RNA) where: Base-Base interactions energy: -789.990 where: short stacking energy: -320.736 Base-Backbone interact. energy: -1.413 local terms energy: -334.559283 where: bonds (distance) C4'-P energy: -59.869 bonds (distance) P-C4' energy: -64.365 flat angles C4'-P-C4' energy: -63.248 flat angles P-C4'-P energy: -48.351 tors. eta vs tors. theta energy: -98.726 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -1352.945413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.945413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.145413 (E_RNA) where: Base-Base interactions energy: -775.367 where: short stacking energy: -333.772 Base-Backbone interact. energy: -2.835 local terms energy: -320.943287 where: bonds (distance) C4'-P energy: -44.447 bonds (distance) P-C4' energy: -60.305 flat angles C4'-P-C4' energy: -72.287 flat angles P-C4'-P energy: -47.117 tors. eta vs tors. theta energy: -96.787 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -1294.118586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.118586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.118586 (E_RNA) where: Base-Base interactions energy: -737.792 where: short stacking energy: -296.404 Base-Backbone interact. energy: -0.900 local terms energy: -303.426431 where: bonds (distance) C4'-P energy: -52.931 bonds (distance) P-C4' energy: -59.200 flat angles C4'-P-C4' energy: -74.060 flat angles P-C4'-P energy: -35.892 tors. eta vs tors. theta energy: -81.343 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -1228.749087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.749087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.949087 (E_RNA) where: Base-Base interactions energy: -722.572 where: short stacking energy: -279.286 Base-Backbone interact. energy: -0.913 local terms energy: -260.464142 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -53.833 flat angles C4'-P-C4' energy: -60.625 flat angles P-C4'-P energy: -45.036 tors. eta vs tors. theta energy: -72.680 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -1239.750372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.750372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.950372 (E_RNA) where: Base-Base interactions energy: -695.511 where: short stacking energy: -268.745 Base-Backbone interact. energy: -0.713 local terms energy: -289.726433 where: bonds (distance) C4'-P energy: -48.486 bonds (distance) P-C4' energy: -55.386 flat angles C4'-P-C4' energy: -70.968 flat angles P-C4'-P energy: -40.930 tors. eta vs tors. theta energy: -73.955 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -1540.988289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.988289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.988289 (E_RNA) where: Base-Base interactions energy: -897.124 where: short stacking energy: -378.782 Base-Backbone interact. energy: -0.874 local terms energy: -390.991062 where: bonds (distance) C4'-P energy: -75.401 bonds (distance) P-C4' energy: -68.959 flat angles C4'-P-C4' energy: -79.671 flat angles P-C4'-P energy: -54.914 tors. eta vs tors. theta energy: -112.046 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -1521.209687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.209687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.009687 (E_RNA) where: Base-Base interactions energy: -883.910 where: short stacking energy: -368.928 Base-Backbone interact. energy: 1.210 local terms energy: -388.309185 where: bonds (distance) C4'-P energy: -76.138 bonds (distance) P-C4' energy: -68.014 flat angles C4'-P-C4' energy: -81.226 flat angles P-C4'-P energy: -60.393 tors. eta vs tors. theta energy: -102.539 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -1450.808175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.808175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.808175 (E_RNA) where: Base-Base interactions energy: -840.887 where: short stacking energy: -343.491 Base-Backbone interact. energy: -2.152 local terms energy: -355.768971 where: bonds (distance) C4'-P energy: -66.807 bonds (distance) P-C4' energy: -66.841 flat angles C4'-P-C4' energy: -63.646 flat angles P-C4'-P energy: -54.477 tors. eta vs tors. theta energy: -103.998 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -1442.772687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.772687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.972687 (E_RNA) where: Base-Base interactions energy: -824.163 where: short stacking energy: -349.084 Base-Backbone interact. energy: -1.314 local terms energy: -363.495354 where: bonds (distance) C4'-P energy: -61.122 bonds (distance) P-C4' energy: -61.542 flat angles C4'-P-C4' energy: -77.717 flat angles P-C4'-P energy: -55.395 tors. eta vs tors. theta energy: -107.720 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -1394.351682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.351682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.751682 (E_RNA) where: Base-Base interactions energy: -796.388 where: short stacking energy: -315.370 Base-Backbone interact. energy: -1.212 local terms energy: -341.151690 where: bonds (distance) C4'-P energy: -54.850 bonds (distance) P-C4' energy: -64.422 flat angles C4'-P-C4' energy: -76.766 flat angles P-C4'-P energy: -52.950 tors. eta vs tors. theta energy: -92.163 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -1368.301370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.301370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.301370 (E_RNA) where: Base-Base interactions energy: -788.005 where: short stacking energy: -320.053 Base-Backbone interact. energy: -1.308 local terms energy: -326.987920 where: bonds (distance) C4'-P energy: -59.871 bonds (distance) P-C4' energy: -70.775 flat angles C4'-P-C4' energy: -68.513 flat angles P-C4'-P energy: -35.748 tors. eta vs tors. theta energy: -92.081 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -1319.314474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.314474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.514474 (E_RNA) where: Base-Base interactions energy: -752.571 where: short stacking energy: -312.580 Base-Backbone interact. energy: -1.655 local terms energy: -311.288008 where: bonds (distance) C4'-P energy: -59.705 bonds (distance) P-C4' energy: -53.181 flat angles C4'-P-C4' energy: -70.465 flat angles P-C4'-P energy: -42.716 tors. eta vs tors. theta energy: -85.222 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -1272.745832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.745832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.545832 (E_RNA) where: Base-Base interactions energy: -713.086 where: short stacking energy: -285.303 Base-Backbone interact. energy: 1.650 local terms energy: -311.110383 where: bonds (distance) C4'-P energy: -55.058 bonds (distance) P-C4' energy: -59.817 flat angles C4'-P-C4' energy: -67.019 flat angles P-C4'-P energy: -47.083 tors. eta vs tors. theta energy: -82.133 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -1282.976001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.976001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.176001 (E_RNA) where: Base-Base interactions energy: -711.199 where: short stacking energy: -272.523 Base-Backbone interact. energy: -2.278 local terms energy: -315.698971 where: bonds (distance) C4'-P energy: -54.467 bonds (distance) P-C4' energy: -66.453 flat angles C4'-P-C4' energy: -66.622 flat angles P-C4'-P energy: -42.074 tors. eta vs tors. theta energy: -86.084 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -1201.779749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.779749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.779749 (E_RNA) where: Base-Base interactions energy: -700.151 where: short stacking energy: -249.683 Base-Backbone interact. energy: -2.073 local terms energy: -247.555465 where: bonds (distance) C4'-P energy: -50.261 bonds (distance) P-C4' energy: -41.163 flat angles C4'-P-C4' energy: -50.761 flat angles P-C4'-P energy: -35.825 tors. eta vs tors. theta energy: -69.547 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -1573.213396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.213396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.813396 (E_RNA) where: Base-Base interactions energy: -914.539 where: short stacking energy: -377.378 Base-Backbone interact. energy: -1.255 local terms energy: -400.019655 where: bonds (distance) C4'-P energy: -74.925 bonds (distance) P-C4' energy: -68.918 flat angles C4'-P-C4' energy: -79.248 flat angles P-C4'-P energy: -60.727 tors. eta vs tors. theta energy: -116.202 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -1501.059864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.059864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.659864 (E_RNA) where: Base-Base interactions energy: -870.548 where: short stacking energy: -374.386 Base-Backbone interact. energy: -0.094 local terms energy: -373.017625 where: bonds (distance) C4'-P energy: -58.810 bonds (distance) P-C4' energy: -68.398 flat angles C4'-P-C4' energy: -79.142 flat angles P-C4'-P energy: -50.299 tors. eta vs tors. theta energy: -116.368 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -1455.557779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.557779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.757779 (E_RNA) where: Base-Base interactions energy: -838.392 where: short stacking energy: -351.791 Base-Backbone interact. energy: 0.571 local terms energy: -363.936450 where: bonds (distance) C4'-P energy: -70.172 bonds (distance) P-C4' energy: -59.917 flat angles C4'-P-C4' energy: -77.310 flat angles P-C4'-P energy: -51.580 tors. eta vs tors. theta energy: -104.958 Dist. restrs. and SS energy: -253.800 (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: 488 Temperature: 1.050000 Total energy: -1438.220261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.220261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.420261 (E_RNA) where: Base-Base interactions energy: -827.450 where: short stacking energy: -340.555 Base-Backbone interact. energy: -2.301 local terms energy: -354.669880 where: bonds (distance) C4'-P energy: -64.283 bonds (distance) P-C4' energy: -62.220 flat angles C4'-P-C4' energy: -77.282 flat angles P-C4'-P energy: -48.216 tors. eta vs tors. theta energy: -102.670 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -1401.139678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.139678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.539678 (E_RNA) where: Base-Base interactions energy: -807.520 where: short stacking energy: -330.774 Base-Backbone interact. energy: -0.824 local terms energy: -337.195753 where: bonds (distance) C4'-P energy: -64.303 bonds (distance) P-C4' energy: -57.131 flat angles C4'-P-C4' energy: -66.200 flat angles P-C4'-P energy: -52.286 tors. eta vs tors. theta energy: -97.275 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -1366.077627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.077627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.477627 (E_RNA) where: Base-Base interactions energy: -797.291 where: short stacking energy: -328.956 Base-Backbone interact. energy: -1.659 local terms energy: -311.527106 where: bonds (distance) C4'-P energy: -39.747 bonds (distance) P-C4' energy: -65.745 flat angles C4'-P-C4' energy: -70.985 flat angles P-C4'-P energy: -37.824 tors. eta vs tors. theta energy: -97.226 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -1350.567353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.567353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.567353 (E_RNA) where: Base-Base interactions energy: -784.452 where: short stacking energy: -324.728 Base-Backbone interact. energy: 1.428 local terms energy: -315.543359 where: bonds (distance) C4'-P energy: -53.629 bonds (distance) P-C4' energy: -53.447 flat angles C4'-P-C4' energy: -67.617 flat angles P-C4'-P energy: -49.926 tors. eta vs tors. theta energy: -90.925 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -1275.329851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.329851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.929851 (E_RNA) where: Base-Base interactions energy: -732.154 where: short stacking energy: -304.882 Base-Backbone interact. energy: -0.692 local terms energy: -285.083800 where: bonds (distance) C4'-P energy: -42.822 bonds (distance) P-C4' energy: -60.166 flat angles C4'-P-C4' energy: -70.720 flat angles P-C4'-P energy: -31.413 tors. eta vs tors. theta energy: -79.963 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -1277.055653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.055653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.655653 (E_RNA) where: Base-Base interactions energy: -749.498 where: short stacking energy: -295.870 Base-Backbone interact. energy: -0.666 local terms energy: -278.492386 where: bonds (distance) C4'-P energy: -49.368 bonds (distance) P-C4' energy: -44.150 flat angles C4'-P-C4' energy: -55.733 flat angles P-C4'-P energy: -41.685 tors. eta vs tors. theta energy: -87.555 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -1215.606421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.606421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.406421 (E_RNA) where: Base-Base interactions energy: -693.901 where: short stacking energy: -277.286 Base-Backbone interact. energy: -2.300 local terms energy: -269.205469 where: bonds (distance) C4'-P energy: -52.413 bonds (distance) P-C4' energy: -34.501 flat angles C4'-P-C4' energy: -74.617 flat angles P-C4'-P energy: -43.270 tors. eta vs tors. theta energy: -64.405 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -1541.313855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.313855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.913855 (E_RNA) where: Base-Base interactions energy: -889.939 where: short stacking energy: -368.229 Base-Backbone interact. energy: 1.759 local terms energy: -395.734068 where: bonds (distance) C4'-P energy: -73.667 bonds (distance) P-C4' energy: -67.727 flat angles C4'-P-C4' energy: -86.223 flat angles P-C4'-P energy: -52.838 tors. eta vs tors. theta energy: -115.279 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -1506.093281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.093281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.893281 (E_RNA) where: Base-Base interactions energy: -883.756 where: short stacking energy: -371.030 Base-Backbone interact. energy: -1.212 local terms energy: -361.925951 where: bonds (distance) C4'-P energy: -59.296 bonds (distance) P-C4' energy: -61.715 flat angles C4'-P-C4' energy: -76.557 flat angles P-C4'-P energy: -50.397 tors. eta vs tors. theta energy: -113.961 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -1459.918913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.918913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.918913 (E_RNA) where: Base-Base interactions energy: -859.919 where: short stacking energy: -344.990 Base-Backbone interact. energy: -2.769 local terms energy: -345.231514 where: bonds (distance) C4'-P energy: -54.430 bonds (distance) P-C4' energy: -62.003 flat angles C4'-P-C4' energy: -69.982 flat angles P-C4'-P energy: -52.783 tors. eta vs tors. theta energy: -106.033 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -1478.079775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.079775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.879775 (E_RNA) where: Base-Base interactions energy: -835.419 where: short stacking energy: -352.274 Base-Backbone interact. energy: -0.527 local terms energy: -382.933701 where: bonds (distance) C4'-P energy: -70.024 bonds (distance) P-C4' energy: -68.620 flat angles C4'-P-C4' energy: -80.734 flat angles P-C4'-P energy: -56.459 tors. eta vs tors. theta energy: -107.097 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -1403.246054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.246054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.246054 (E_RNA) where: Base-Base interactions energy: -809.736 where: short stacking energy: -340.821 Base-Backbone interact. energy: -2.119 local terms energy: -339.390706 where: bonds (distance) C4'-P energy: -58.077 bonds (distance) P-C4' energy: -59.842 flat angles C4'-P-C4' energy: -74.301 flat angles P-C4'-P energy: -53.917 tors. eta vs tors. theta energy: -93.254 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -1340.431753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.431753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.431753 (E_RNA) where: Base-Base interactions energy: -776.661 where: short stacking energy: -308.990 Base-Backbone interact. energy: -1.559 local terms energy: -310.212061 where: bonds (distance) C4'-P energy: -59.549 bonds (distance) P-C4' energy: -57.532 flat angles C4'-P-C4' energy: -61.517 flat angles P-C4'-P energy: -37.324 tors. eta vs tors. theta energy: -94.291 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -1365.921951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.921951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.721951 (E_RNA) where: Base-Base interactions energy: -781.457 where: short stacking energy: -316.470 Base-Backbone interact. energy: -0.449 local terms energy: -333.815726 where: bonds (distance) C4'-P energy: -55.942 bonds (distance) P-C4' energy: -51.779 flat angles C4'-P-C4' energy: -73.952 flat angles P-C4'-P energy: -48.098 tors. eta vs tors. theta energy: -104.045 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -1306.006443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.006443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.406443 (E_RNA) where: Base-Base interactions energy: -757.388 where: short stacking energy: -309.164 Base-Backbone interact. energy: -0.821 local terms energy: -292.197706 where: bonds (distance) C4'-P energy: -56.351 bonds (distance) P-C4' energy: -51.748 flat angles C4'-P-C4' energy: -62.081 flat angles P-C4'-P energy: -37.609 tors. eta vs tors. theta energy: -84.409 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -1268.884350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.884350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.084350 (E_RNA) where: Base-Base interactions energy: -724.487 where: short stacking energy: -288.998 Base-Backbone interact. energy: -1.623 local terms energy: -288.974697 where: bonds (distance) C4'-P energy: -40.419 bonds (distance) P-C4' energy: -64.473 flat angles C4'-P-C4' energy: -71.261 flat angles P-C4'-P energy: -32.475 tors. eta vs tors. theta energy: -80.347 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -1231.568080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.568080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.968080 (E_RNA) where: Base-Base interactions energy: -703.363 where: short stacking energy: -272.188 Base-Backbone interact. energy: 1.341 local terms energy: -273.945703 where: bonds (distance) C4'-P energy: -44.511 bonds (distance) P-C4' energy: -47.516 flat angles C4'-P-C4' energy: -63.637 flat angles P-C4'-P energy: -42.839 tors. eta vs tors. theta energy: -75.443 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -1535.445893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.445893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.845893 (E_RNA) where: Base-Base interactions energy: -895.260 where: short stacking energy: -362.348 Base-Backbone interact. energy: 0.784 local terms energy: -385.370460 where: bonds (distance) C4'-P energy: -67.486 bonds (distance) P-C4' energy: -67.910 flat angles C4'-P-C4' energy: -84.402 flat angles P-C4'-P energy: -58.155 tors. eta vs tors. theta energy: -107.417 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -1529.755365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.755365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.355365 (E_RNA) where: Base-Base interactions energy: -895.394 where: short stacking energy: -374.065 Base-Backbone interact. energy: -0.788 local terms energy: -376.173748 where: bonds (distance) C4'-P energy: -69.547 bonds (distance) P-C4' energy: -65.453 flat angles C4'-P-C4' energy: -79.751 flat angles P-C4'-P energy: -47.577 tors. eta vs tors. theta energy: -113.845 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -1455.011058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.011058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.211058 (E_RNA) where: Base-Base interactions energy: -830.006 where: short stacking energy: -326.384 Base-Backbone interact. energy: -2.438 local terms energy: -368.766218 where: bonds (distance) C4'-P energy: -64.610 bonds (distance) P-C4' energy: -70.250 flat angles C4'-P-C4' energy: -79.913 flat angles P-C4'-P energy: -51.059 tors. eta vs tors. theta energy: -102.935 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -1436.358984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.358984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.758984 (E_RNA) where: Base-Base interactions energy: -834.063 where: short stacking energy: -327.653 Base-Backbone interact. energy: -0.941 local terms energy: -345.755538 where: bonds (distance) C4'-P energy: -61.166 bonds (distance) P-C4' energy: -56.857 flat angles C4'-P-C4' energy: -73.960 flat angles P-C4'-P energy: -54.819 tors. eta vs tors. theta energy: -98.954 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -1396.031708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.031708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.031708 (E_RNA) where: Base-Base interactions energy: -803.565 where: short stacking energy: -324.250 Base-Backbone interact. energy: 0.263 local terms energy: -340.730623 where: bonds (distance) C4'-P energy: -49.624 bonds (distance) P-C4' energy: -61.943 flat angles C4'-P-C4' energy: -74.247 flat angles P-C4'-P energy: -53.222 tors. eta vs tors. theta energy: -101.693 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -1357.004899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.004899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.204899 (E_RNA) where: Base-Base interactions energy: -768.144 where: short stacking energy: -319.576 Base-Backbone interact. energy: -1.198 local terms energy: -333.862644 where: bonds (distance) C4'-P energy: -56.987 bonds (distance) P-C4' energy: -57.266 flat angles C4'-P-C4' energy: -67.998 flat angles P-C4'-P energy: -56.334 tors. eta vs tors. theta energy: -95.277 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -1358.857975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.857975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.257975 (E_RNA) where: Base-Base interactions energy: -768.291 where: short stacking energy: -324.921 Base-Backbone interact. energy: -0.349 local terms energy: -334.617847 where: bonds (distance) C4'-P energy: -55.950 bonds (distance) P-C4' energy: -59.598 flat angles C4'-P-C4' energy: -70.426 flat angles P-C4'-P energy: -51.903 tors. eta vs tors. theta energy: -96.742 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -1304.590863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.590863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.990863 (E_RNA) where: Base-Base interactions energy: -724.940 where: short stacking energy: -297.137 Base-Backbone interact. energy: -2.916 local terms energy: -321.135152 where: bonds (distance) C4'-P energy: -48.101 bonds (distance) P-C4' energy: -62.690 flat angles C4'-P-C4' energy: -67.610 flat angles P-C4'-P energy: -49.225 tors. eta vs tors. theta energy: -93.509 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -1267.678614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.678614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.878614 (E_RNA) where: Base-Base interactions energy: -721.367 where: short stacking energy: -300.360 Base-Backbone interact. energy: -1.912 local terms energy: -290.599386 where: bonds (distance) C4'-P energy: -40.705 bonds (distance) P-C4' energy: -54.440 flat angles C4'-P-C4' energy: -69.535 flat angles P-C4'-P energy: -45.322 tors. eta vs tors. theta energy: -80.597 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -1227.051228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.051228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.451228 (E_RNA) where: Base-Base interactions energy: -705.870 where: short stacking energy: -282.597 Base-Backbone interact. energy: -0.942 local terms energy: -264.639228 where: bonds (distance) C4'-P energy: -56.546 bonds (distance) P-C4' energy: -46.815 flat angles C4'-P-C4' energy: -55.406 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: -78.422 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -1551.907739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.907739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.507739 (E_RNA) where: Base-Base interactions energy: -911.842 where: short stacking energy: -370.638 Base-Backbone interact. energy: -0.517 local terms energy: -382.149500 where: bonds (distance) C4'-P energy: -68.255 bonds (distance) P-C4' energy: -63.026 flat angles C4'-P-C4' energy: -79.113 flat angles P-C4'-P energy: -55.377 tors. eta vs tors. theta energy: -116.378 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -1496.635155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.635155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.835155 (E_RNA) where: Base-Base interactions energy: -862.125 where: short stacking energy: -367.055 Base-Backbone interact. energy: -1.565 local terms energy: -379.145236 where: bonds (distance) C4'-P energy: -74.712 bonds (distance) P-C4' energy: -67.401 flat angles C4'-P-C4' energy: -75.150 flat angles P-C4'-P energy: -51.871 tors. eta vs tors. theta energy: -110.010 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -1486.178698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.178698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.378698 (E_RNA) where: Base-Base interactions energy: -869.540 where: short stacking energy: -358.608 Base-Backbone interact. energy: 0.131 local terms energy: -362.970069 where: bonds (distance) C4'-P energy: -67.225 bonds (distance) P-C4' energy: -59.804 flat angles C4'-P-C4' energy: -75.385 flat angles P-C4'-P energy: -52.454 tors. eta vs tors. theta energy: -108.103 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -1440.347171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.347171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.147171 (E_RNA) where: Base-Base interactions energy: -829.125 where: short stacking energy: -360.855 Base-Backbone interact. energy: -1.763 local terms energy: -359.258859 where: bonds (distance) C4'-P energy: -65.656 bonds (distance) P-C4' energy: -62.204 flat angles C4'-P-C4' energy: -71.826 flat angles P-C4'-P energy: -51.279 tors. eta vs tors. theta energy: -108.294 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -1425.531532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.531532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.931532 (E_RNA) where: Base-Base interactions energy: -817.572 where: short stacking energy: -346.463 Base-Backbone interact. energy: -1.386 local terms energy: -350.974188 where: bonds (distance) C4'-P energy: -66.722 bonds (distance) P-C4' energy: -60.792 flat angles C4'-P-C4' energy: -66.330 flat angles P-C4'-P energy: -54.320 tors. eta vs tors. theta energy: -102.810 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -1376.705435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.705435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.105435 (E_RNA) where: Base-Base interactions energy: -791.535 where: short stacking energy: -322.017 Base-Backbone interact. energy: -0.240 local terms energy: -329.330293 where: bonds (distance) C4'-P energy: -70.773 bonds (distance) P-C4' energy: -47.557 flat angles C4'-P-C4' energy: -67.879 flat angles P-C4'-P energy: -43.151 tors. eta vs tors. theta energy: -99.970 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -1321.242845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.242845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.642845 (E_RNA) where: Base-Base interactions energy: -741.632 where: short stacking energy: -291.286 Base-Backbone interact. energy: -1.426 local terms energy: -322.585079 where: bonds (distance) C4'-P energy: -61.680 bonds (distance) P-C4' energy: -56.545 flat angles C4'-P-C4' energy: -71.617 flat angles P-C4'-P energy: -44.281 tors. eta vs tors. theta energy: -88.461 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -1307.827167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.827167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.427167 (E_RNA) where: Base-Base interactions energy: -749.273 where: short stacking energy: -301.373 Base-Backbone interact. energy: -1.229 local terms energy: -299.924901 where: bonds (distance) C4'-P energy: -46.590 bonds (distance) P-C4' energy: -59.922 flat angles C4'-P-C4' energy: -64.505 flat angles P-C4'-P energy: -44.068 tors. eta vs tors. theta energy: -84.840 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -1280.876924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.876924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.676924 (E_RNA) where: Base-Base interactions energy: -745.698 where: short stacking energy: -295.417 Base-Backbone interact. energy: 0.038 local terms energy: -294.017119 where: bonds (distance) C4'-P energy: -41.130 bonds (distance) P-C4' energy: -70.463 flat angles C4'-P-C4' energy: -57.479 flat angles P-C4'-P energy: -39.252 tors. eta vs tors. theta energy: -85.693 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -1270.152468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.152468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.352468 (E_RNA) where: Base-Base interactions energy: -722.949 where: short stacking energy: -290.183 Base-Backbone interact. energy: -1.242 local terms energy: -301.161258 where: bonds (distance) C4'-P energy: -49.804 bonds (distance) P-C4' energy: -48.490 flat angles C4'-P-C4' energy: -73.300 flat angles P-C4'-P energy: -42.844 tors. eta vs tors. theta energy: -86.723 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -1517.884973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.884973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.684973 (E_RNA) where: Base-Base interactions energy: -887.637 where: short stacking energy: -369.913 Base-Backbone interact. energy: -2.204 local terms energy: -368.843670 where: bonds (distance) C4'-P energy: -65.842 bonds (distance) P-C4' energy: -57.560 flat angles C4'-P-C4' energy: -75.097 flat angles P-C4'-P energy: -52.866 tors. eta vs tors. theta energy: -117.479 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -1497.483191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.483191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.083191 (E_RNA) where: Base-Base interactions energy: -886.835 where: short stacking energy: -353.865 Base-Backbone interact. energy: -1.397 local terms energy: -360.851837 where: bonds (distance) C4'-P energy: -65.680 bonds (distance) P-C4' energy: -67.044 flat angles C4'-P-C4' energy: -74.517 flat angles P-C4'-P energy: -44.870 tors. eta vs tors. theta energy: -108.742 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -1460.571069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.571069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.971069 (E_RNA) where: Base-Base interactions energy: -830.155 where: short stacking energy: -357.568 Base-Backbone interact. energy: -0.904 local terms energy: -373.912310 where: bonds (distance) C4'-P energy: -60.397 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -81.192 flat angles P-C4'-P energy: -57.554 tors. eta vs tors. theta energy: -106.775 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -1427.323873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.323873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.323873 (E_RNA) where: Base-Base interactions energy: -829.896 where: short stacking energy: -351.394 Base-Backbone interact. energy: -0.666 local terms energy: -344.762391 where: bonds (distance) C4'-P energy: -56.272 bonds (distance) P-C4' energy: -63.411 flat angles C4'-P-C4' energy: -71.094 flat angles P-C4'-P energy: -51.801 tors. eta vs tors. theta energy: -102.184 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -1399.969037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.969037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.369037 (E_RNA) where: Base-Base interactions energy: -798.386 where: short stacking energy: -336.256 Base-Backbone interact. energy: -2.090 local terms energy: -343.893007 where: bonds (distance) C4'-P energy: -63.510 bonds (distance) P-C4' energy: -59.977 flat angles C4'-P-C4' energy: -74.327 flat angles P-C4'-P energy: -49.876 tors. eta vs tors. theta energy: -96.203 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -1355.285732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.285732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.685732 (E_RNA) where: Base-Base interactions energy: -773.801 where: short stacking energy: -312.916 Base-Backbone interact. energy: -1.127 local terms energy: -324.757815 where: bonds (distance) C4'-P energy: -61.133 bonds (distance) P-C4' energy: -61.391 flat angles C4'-P-C4' energy: -65.841 flat angles P-C4'-P energy: -37.097 tors. eta vs tors. theta energy: -99.296 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -1311.379391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.379391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.379391 (E_RNA) where: Base-Base interactions energy: -736.716 where: short stacking energy: -309.030 Base-Backbone interact. energy: -0.987 local terms energy: -321.675832 where: bonds (distance) C4'-P energy: -60.697 bonds (distance) P-C4' energy: -60.271 flat angles C4'-P-C4' energy: -57.688 flat angles P-C4'-P energy: -48.283 tors. eta vs tors. theta energy: -94.738 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -1307.073308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.073308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.873308 (E_RNA) where: Base-Base interactions energy: -746.546 where: short stacking energy: -294.248 Base-Backbone interact. energy: -0.661 local terms energy: -309.665988 where: bonds (distance) C4'-P energy: -48.153 bonds (distance) P-C4' energy: -54.578 flat angles C4'-P-C4' energy: -67.644 flat angles P-C4'-P energy: -49.471 tors. eta vs tors. theta energy: -89.821 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -1256.644726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.644726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.844726 (E_RNA) where: Base-Base interactions energy: -703.124 where: short stacking energy: -277.092 Base-Backbone interact. energy: 0.389 local terms energy: -300.109572 where: bonds (distance) C4'-P energy: -58.085 bonds (distance) P-C4' energy: -64.689 flat angles C4'-P-C4' energy: -66.863 flat angles P-C4'-P energy: -42.810 tors. eta vs tors. theta energy: -67.663 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -1254.442077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.442077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.242077 (E_RNA) where: Base-Base interactions energy: -708.335 where: short stacking energy: -286.937 Base-Backbone interact. energy: -0.965 local terms energy: -294.941595 where: bonds (distance) C4'-P energy: -48.477 bonds (distance) P-C4' energy: -61.813 flat angles C4'-P-C4' energy: -59.862 flat angles P-C4'-P energy: -39.866 tors. eta vs tors. theta energy: -84.924 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -1510.709799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.709799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.109799 (E_RNA) where: Base-Base interactions energy: -893.560 where: short stacking energy: -357.186 Base-Backbone interact. energy: 0.266 local terms energy: -361.815130 where: bonds (distance) C4'-P energy: -63.247 bonds (distance) P-C4' energy: -70.358 flat angles C4'-P-C4' energy: -72.950 flat angles P-C4'-P energy: -54.073 tors. eta vs tors. theta energy: -101.187 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -1481.046845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.046845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.046845 (E_RNA) where: Base-Base interactions energy: -847.815 where: short stacking energy: -350.783 Base-Backbone interact. energy: -2.030 local terms energy: -379.202424 where: bonds (distance) C4'-P energy: -67.207 bonds (distance) P-C4' energy: -79.650 flat angles C4'-P-C4' energy: -67.657 flat angles P-C4'-P energy: -54.173 tors. eta vs tors. theta energy: -110.516 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -1489.999413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.999413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.999413 (E_RNA) where: Base-Base interactions energy: -875.530 where: short stacking energy: -364.348 Base-Backbone interact. energy: 1.074 local terms energy: -363.543337 where: bonds (distance) C4'-P energy: -63.729 bonds (distance) P-C4' energy: -58.883 flat angles C4'-P-C4' energy: -77.937 flat angles P-C4'-P energy: -49.294 tors. eta vs tors. theta energy: -113.700 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -1418.491171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.491171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.291171 (E_RNA) where: Base-Base interactions energy: -799.952 where: short stacking energy: -342.450 Base-Backbone interact. energy: -1.020 local terms energy: -358.318788 where: bonds (distance) C4'-P energy: -71.444 bonds (distance) P-C4' energy: -69.417 flat angles C4'-P-C4' energy: -72.647 flat angles P-C4'-P energy: -42.620 tors. eta vs tors. theta energy: -102.191 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -1370.074689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.074689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.874689 (E_RNA) where: Base-Base interactions energy: -792.486 where: short stacking energy: -330.601 Base-Backbone interact. energy: 2.305 local terms energy: -329.693872 where: bonds (distance) C4'-P energy: -58.820 bonds (distance) P-C4' energy: -62.853 flat angles C4'-P-C4' energy: -61.022 flat angles P-C4'-P energy: -45.278 tors. eta vs tors. theta energy: -101.721 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -1347.117024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.117024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.317024 (E_RNA) where: Base-Base interactions energy: -773.036 where: short stacking energy: -314.274 Base-Backbone interact. energy: 2.224 local terms energy: -322.504804 where: bonds (distance) C4'-P energy: -62.077 bonds (distance) P-C4' energy: -62.651 flat angles C4'-P-C4' energy: -61.731 flat angles P-C4'-P energy: -47.174 tors. eta vs tors. theta energy: -88.872 Dist. restrs. and SS energy: -253.800 (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: 493 Temperature: 1.200000 Total energy: -1360.269296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.269296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.669296 (E_RNA) where: Base-Base interactions energy: -784.405 where: short stacking energy: -325.469 Base-Backbone interact. energy: -1.738 local terms energy: -318.525914 where: bonds (distance) C4'-P energy: -54.995 bonds (distance) P-C4' energy: -47.371 flat angles C4'-P-C4' energy: -72.137 flat angles P-C4'-P energy: -47.729 tors. eta vs tors. theta energy: -96.294 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -1350.254237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.254237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.454237 (E_RNA) where: Base-Base interactions energy: -745.316 where: short stacking energy: -309.240 Base-Backbone interact. energy: 0.385 local terms energy: -351.523146 where: bonds (distance) C4'-P energy: -70.351 bonds (distance) P-C4' energy: -68.285 flat angles C4'-P-C4' energy: -65.338 flat angles P-C4'-P energy: -46.332 tors. eta vs tors. theta energy: -101.217 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -1222.017226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.017226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.417226 (E_RNA) where: Base-Base interactions energy: -684.524 where: short stacking energy: -275.717 Base-Backbone interact. energy: -0.883 local terms energy: -281.010967 where: bonds (distance) C4'-P energy: -46.862 bonds (distance) P-C4' energy: -48.702 flat angles C4'-P-C4' energy: -61.511 flat angles P-C4'-P energy: -47.738 tors. eta vs tors. theta energy: -76.199 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -1273.153306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.153306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.153306 (E_RNA) where: Base-Base interactions energy: -717.665 where: short stacking energy: -284.598 Base-Backbone interact. energy: -1.613 local terms energy: -301.875540 where: bonds (distance) C4'-P energy: -56.215 bonds (distance) P-C4' energy: -58.665 flat angles C4'-P-C4' energy: -61.885 flat angles P-C4'-P energy: -38.558 tors. eta vs tors. theta energy: -86.553 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -1512.171633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.171633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.971633 (E_RNA) where: Base-Base interactions energy: -888.286 where: short stacking energy: -393.881 Base-Backbone interact. energy: -2.875 local terms energy: -361.810051 where: bonds (distance) C4'-P energy: -60.969 bonds (distance) P-C4' energy: -61.259 flat angles C4'-P-C4' energy: -80.136 flat angles P-C4'-P energy: -45.777 tors. eta vs tors. theta energy: -113.669 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -1482.865352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.865352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.265352 (E_RNA) where: Base-Base interactions energy: -873.471 where: short stacking energy: -358.456 Base-Backbone interact. energy: -1.371 local terms energy: -352.422703 where: bonds (distance) C4'-P energy: -63.124 bonds (distance) P-C4' energy: -59.038 flat angles C4'-P-C4' energy: -70.295 flat angles P-C4'-P energy: -58.394 tors. eta vs tors. theta energy: -101.572 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -1472.087697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.087697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.287697 (E_RNA) where: Base-Base interactions energy: -842.217 where: short stacking energy: -347.861 Base-Backbone interact. energy: -0.805 local terms energy: -375.265721 where: bonds (distance) C4'-P energy: -67.581 bonds (distance) P-C4' energy: -59.669 flat angles C4'-P-C4' energy: -75.728 flat angles P-C4'-P energy: -63.799 tors. eta vs tors. theta energy: -108.489 Dist. restrs. and SS energy: -253.800 (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: 494 Temperature: 1.050000 Total energy: -1421.741260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.741260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.541260 (E_RNA) where: Base-Base interactions energy: -820.336 where: short stacking energy: -346.196 Base-Backbone interact. energy: -0.770 local terms energy: -341.434974 where: bonds (distance) C4'-P energy: -66.479 bonds (distance) P-C4' energy: -50.507 flat angles C4'-P-C4' energy: -74.437 flat angles P-C4'-P energy: -47.801 tors. eta vs tors. theta energy: -102.212 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -1352.474891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.474891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.474891 (E_RNA) where: Base-Base interactions energy: -755.414 where: short stacking energy: -303.890 Base-Backbone interact. energy: -1.077 local terms energy: -343.984119 where: bonds (distance) C4'-P energy: -52.477 bonds (distance) P-C4' energy: -67.331 flat angles C4'-P-C4' energy: -82.983 flat angles P-C4'-P energy: -49.579 tors. eta vs tors. theta energy: -91.615 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -1368.335617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.335617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.335617 (E_RNA) where: Base-Base interactions energy: -795.352 where: short stacking energy: -313.643 Base-Backbone interact. energy: -2.702 local terms energy: -318.281489 where: bonds (distance) C4'-P energy: -63.462 bonds (distance) P-C4' energy: -50.475 flat angles C4'-P-C4' energy: -69.174 flat angles P-C4'-P energy: -40.874 tors. eta vs tors. theta energy: -94.297 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -1345.505274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.505274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.905274 (E_RNA) where: Base-Base interactions energy: -775.105 where: short stacking energy: -313.402 Base-Backbone interact. energy: 0.497 local terms energy: -315.297722 where: bonds (distance) C4'-P energy: -53.195 bonds (distance) P-C4' energy: -58.738 flat angles C4'-P-C4' energy: -69.472 flat angles P-C4'-P energy: -37.251 tors. eta vs tors. theta energy: -96.642 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -1327.896258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.896258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.896258 (E_RNA) where: Base-Base interactions energy: -785.259 where: short stacking energy: -314.085 Base-Backbone interact. energy: -0.990 local terms energy: -289.647468 where: bonds (distance) C4'-P energy: -60.564 bonds (distance) P-C4' energy: -42.313 flat angles C4'-P-C4' energy: -62.358 flat angles P-C4'-P energy: -36.718 tors. eta vs tors. theta energy: -87.695 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -1275.247035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.247035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.847035 (E_RNA) where: Base-Base interactions energy: -716.177 where: short stacking energy: -292.511 Base-Backbone interact. energy: -0.451 local terms energy: -310.218757 where: bonds (distance) C4'-P energy: -48.600 bonds (distance) P-C4' energy: -57.894 flat angles C4'-P-C4' energy: -72.294 flat angles P-C4'-P energy: -40.670 tors. eta vs tors. theta energy: -90.761 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -1212.745882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.745882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.945882 (E_RNA) where: Base-Base interactions energy: -682.102 where: short stacking energy: -250.558 Base-Backbone interact. energy: 0.937 local terms energy: -277.781514 where: bonds (distance) C4'-P energy: -51.922 bonds (distance) P-C4' energy: -56.276 flat angles C4'-P-C4' energy: -62.850 flat angles P-C4'-P energy: -37.900 tors. eta vs tors. theta energy: -68.834 Dist. restrs. and SS energy: -253.800 (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: 5 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -1518.951189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.951189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.551189 (E_RNA) where: Base-Base interactions energy: -878.597 where: short stacking energy: -364.217 Base-Backbone interact. energy: -0.502 local terms energy: -382.451456 where: bonds (distance) C4'-P energy: -62.358 bonds (distance) P-C4' energy: -70.630 flat angles C4'-P-C4' energy: -77.278 flat angles P-C4'-P energy: -56.846 tors. eta vs tors. theta energy: -115.338 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -1490.681303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.681303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.881303 (E_RNA) where: Base-Base interactions energy: -862.789 where: short stacking energy: -367.270 Base-Backbone interact. energy: -0.119 local terms energy: -373.973445 where: bonds (distance) C4'-P energy: -66.074 bonds (distance) P-C4' energy: -66.479 flat angles C4'-P-C4' energy: -75.461 flat angles P-C4'-P energy: -54.224 tors. eta vs tors. theta energy: -111.736 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -1471.962004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.962004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.162004 (E_RNA) where: Base-Base interactions energy: -866.830 where: short stacking energy: -364.635 Base-Backbone interact. energy: -1.464 local terms energy: -349.867951 where: bonds (distance) C4'-P energy: -68.806 bonds (distance) P-C4' energy: -62.064 flat angles C4'-P-C4' energy: -72.982 flat angles P-C4'-P energy: -41.513 tors. eta vs tors. theta energy: -104.503 Dist. restrs. and SS energy: -253.800 (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: 495 Temperature: 1.050000 Total energy: -1416.269985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.269985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.469985 (E_RNA) where: Base-Base interactions energy: -842.992 where: short stacking energy: -332.466 Base-Backbone interact. energy: -0.549 local terms energy: -318.929292 where: bonds (distance) C4'-P energy: -42.607 bonds (distance) P-C4' energy: -66.083 flat angles C4'-P-C4' energy: -72.781 flat angles P-C4'-P energy: -39.664 tors. eta vs tors. theta energy: -97.794 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -1359.007812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.007812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.207812 (E_RNA) where: Base-Base interactions energy: -762.995 where: short stacking energy: -300.294 Base-Backbone interact. energy: -2.205 local terms energy: -340.008024 where: bonds (distance) C4'-P energy: -62.131 bonds (distance) P-C4' energy: -56.591 flat angles C4'-P-C4' energy: -77.559 flat angles P-C4'-P energy: -53.478 tors. eta vs tors. theta energy: -90.248 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -1349.404553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.404553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.404553 (E_RNA) where: Base-Base interactions energy: -783.382 where: short stacking energy: -311.331 Base-Backbone interact. energy: 0.932 local terms energy: -314.954021 where: bonds (distance) C4'-P energy: -64.662 bonds (distance) P-C4' energy: -53.279 flat angles C4'-P-C4' energy: -64.773 flat angles P-C4'-P energy: -39.382 tors. eta vs tors. theta energy: -92.857 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -1340.784197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.784197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.184197 (E_RNA) where: Base-Base interactions energy: -752.652 where: short stacking energy: -300.287 Base-Backbone interact. energy: -0.709 local terms energy: -331.823873 where: bonds (distance) C4'-P energy: -54.443 bonds (distance) P-C4' energy: -51.617 flat angles C4'-P-C4' energy: -77.066 flat angles P-C4'-P energy: -50.158 tors. eta vs tors. theta energy: -98.540 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -1316.765707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.765707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.165707 (E_RNA) where: Base-Base interactions energy: -761.186 where: short stacking energy: -307.255 Base-Backbone interact. energy: -1.066 local terms energy: -298.913064 where: bonds (distance) C4'-P energy: -52.629 bonds (distance) P-C4' energy: -60.077 flat angles C4'-P-C4' energy: -56.925 flat angles P-C4'-P energy: -37.315 tors. eta vs tors. theta energy: -91.967 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -1280.689421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.689421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.889421 (E_RNA) where: Base-Base interactions energy: -727.791 where: short stacking energy: -283.841 Base-Backbone interact. energy: 2.126 local terms energy: -310.224347 where: bonds (distance) C4'-P energy: -64.580 bonds (distance) P-C4' energy: -56.466 flat angles C4'-P-C4' energy: -49.697 flat angles P-C4'-P energy: -52.770 tors. eta vs tors. theta energy: -86.711 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -1199.784878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.784878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.184878 (E_RNA) where: Base-Base interactions energy: -700.134 where: short stacking energy: -273.601 Base-Backbone interact. energy: -0.431 local terms energy: -252.619666 where: bonds (distance) C4'-P energy: -47.930 bonds (distance) P-C4' energy: -51.362 flat angles C4'-P-C4' energy: -50.328 flat angles P-C4'-P energy: -32.940 tors. eta vs tors. theta energy: -70.060 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -1512.300842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.300842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.100842 (E_RNA) where: Base-Base interactions energy: -864.852 where: short stacking energy: -358.701 Base-Backbone interact. energy: -0.987 local terms energy: -387.261772 where: bonds (distance) C4'-P energy: -63.472 bonds (distance) P-C4' energy: -77.332 flat angles C4'-P-C4' energy: -84.371 flat angles P-C4'-P energy: -50.720 tors. eta vs tors. theta energy: -111.367 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -1509.937439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.937439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.937439 (E_RNA) where: Base-Base interactions energy: -886.981 where: short stacking energy: -359.075 Base-Backbone interact. energy: -3.910 local terms energy: -367.047156 where: bonds (distance) C4'-P energy: -66.250 bonds (distance) P-C4' energy: -68.616 flat angles C4'-P-C4' energy: -77.591 flat angles P-C4'-P energy: -52.564 tors. eta vs tors. theta energy: -102.026 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -1467.106585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.106585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.106585 (E_RNA) where: Base-Base interactions energy: -849.546 where: short stacking energy: -362.756 Base-Backbone interact. energy: -1.039 local terms energy: -364.522159 where: bonds (distance) C4'-P energy: -62.029 bonds (distance) P-C4' energy: -66.670 flat angles C4'-P-C4' energy: -72.067 flat angles P-C4'-P energy: -50.590 tors. eta vs tors. theta energy: -113.167 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -1422.632250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.632250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.032250 (E_RNA) where: Base-Base interactions energy: -815.044 where: short stacking energy: -334.645 Base-Backbone interact. energy: 0.533 local terms energy: -352.521471 where: bonds (distance) C4'-P energy: -62.158 bonds (distance) P-C4' energy: -65.449 flat angles C4'-P-C4' energy: -69.227 flat angles P-C4'-P energy: -60.298 tors. eta vs tors. theta energy: -95.389 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -1346.718571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.718571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.518571 (E_RNA) where: Base-Base interactions energy: -756.972 where: short stacking energy: -298.648 Base-Backbone interact. energy: -1.081 local terms energy: -329.466031 where: bonds (distance) C4'-P energy: -63.312 bonds (distance) P-C4' energy: -60.597 flat angles C4'-P-C4' energy: -73.286 flat angles P-C4'-P energy: -48.290 tors. eta vs tors. theta energy: -83.981 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -1343.790715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.790715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.390715 (E_RNA) where: Base-Base interactions energy: -773.397 where: short stacking energy: -319.608 Base-Backbone interact. energy: -0.226 local terms energy: -312.767470 where: bonds (distance) C4'-P energy: -45.424 bonds (distance) P-C4' energy: -62.988 flat angles C4'-P-C4' energy: -64.491 flat angles P-C4'-P energy: -42.276 tors. eta vs tors. theta energy: -97.589 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -1341.579060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.579060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.179060 (E_RNA) where: Base-Base interactions energy: -783.613 where: short stacking energy: -304.213 Base-Backbone interact. energy: 0.632 local terms energy: -301.198670 where: bonds (distance) C4'-P energy: -48.974 bonds (distance) P-C4' energy: -51.152 flat angles C4'-P-C4' energy: -55.000 flat angles P-C4'-P energy: -48.045 tors. eta vs tors. theta energy: -98.027 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -1298.305734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.305734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.105734 (E_RNA) where: Base-Base interactions energy: -752.151 where: short stacking energy: -290.900 Base-Backbone interact. energy: -0.488 local terms energy: -295.466767 where: bonds (distance) C4'-P energy: -44.351 bonds (distance) P-C4' energy: -50.178 flat angles C4'-P-C4' energy: -74.751 flat angles P-C4'-P energy: -33.820 tors. eta vs tors. theta energy: -92.367 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -1288.865551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.865551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.265551 (E_RNA) where: Base-Base interactions energy: -743.417 where: short stacking energy: -306.079 Base-Backbone interact. energy: -1.137 local terms energy: -288.711660 where: bonds (distance) C4'-P energy: -50.711 bonds (distance) P-C4' energy: -53.901 flat angles C4'-P-C4' energy: -59.466 flat angles P-C4'-P energy: -35.840 tors. eta vs tors. theta energy: -88.795 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -1237.592188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.592188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.392188 (E_RNA) where: Base-Base interactions energy: -696.747 where: short stacking energy: -280.443 Base-Backbone interact. energy: -0.176 local terms energy: -290.468274 where: bonds (distance) C4'-P energy: -51.601 bonds (distance) P-C4' energy: -57.086 flat angles C4'-P-C4' energy: -61.521 flat angles P-C4'-P energy: -51.393 tors. eta vs tors. theta energy: -68.868 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -1504.085420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.085420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.285420 (E_RNA) where: Base-Base interactions energy: -880.926 where: short stacking energy: -365.658 Base-Backbone interact. energy: -1.639 local terms energy: -367.719906 where: bonds (distance) C4'-P energy: -66.041 bonds (distance) P-C4' energy: -69.663 flat angles C4'-P-C4' energy: -72.019 flat angles P-C4'-P energy: -51.007 tors. eta vs tors. theta energy: -108.990 Dist. restrs. and SS energy: -253.800 (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: 3 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -1485.890695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.890695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.690695 (E_RNA) where: Base-Base interactions energy: -868.785 where: short stacking energy: -376.745 Base-Backbone interact. energy: -1.357 local terms energy: -356.548539 where: bonds (distance) C4'-P energy: -68.656 bonds (distance) P-C4' energy: -67.241 flat angles C4'-P-C4' energy: -69.860 flat angles P-C4'-P energy: -39.841 tors. eta vs tors. theta energy: -110.951 Dist. restrs. and SS energy: -259.200 (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: 7 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -1468.991154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.991154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.591154 (E_RNA) where: Base-Base interactions energy: -847.468 where: short stacking energy: -352.904 Base-Backbone interact. energy: -0.264 local terms energy: -363.858917 where: bonds (distance) C4'-P energy: -57.869 bonds (distance) P-C4' energy: -70.185 flat angles C4'-P-C4' energy: -76.073 flat angles P-C4'-P energy: -52.623 tors. eta vs tors. theta energy: -107.110 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -1412.156475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.156475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.156475 (E_RNA) where: Base-Base interactions energy: -833.348 where: short stacking energy: -341.871 Base-Backbone interact. energy: 1.680 local terms energy: -328.488314 where: bonds (distance) C4'-P energy: -61.970 bonds (distance) P-C4' energy: -60.397 flat angles C4'-P-C4' energy: -70.248 flat angles P-C4'-P energy: -43.390 tors. eta vs tors. theta energy: -92.483 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -1405.136631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.136631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.536631 (E_RNA) where: Base-Base interactions energy: -813.935 where: short stacking energy: -332.492 Base-Backbone interact. energy: -1.628 local terms energy: -333.974142 where: bonds (distance) C4'-P energy: -59.457 bonds (distance) P-C4' energy: -62.501 flat angles C4'-P-C4' energy: -73.251 flat angles P-C4'-P energy: -49.405 tors. eta vs tors. theta energy: -89.361 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -1330.339823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.339823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.539823 (E_RNA) where: Base-Base interactions energy: -759.133 where: short stacking energy: -308.516 Base-Backbone interact. energy: -0.318 local terms energy: -317.088979 where: bonds (distance) C4'-P energy: -57.301 bonds (distance) P-C4' energy: -63.030 flat angles C4'-P-C4' energy: -69.944 flat angles P-C4'-P energy: -33.769 tors. eta vs tors. theta energy: -93.046 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -1342.295486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.295486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.695486 (E_RNA) where: Base-Base interactions energy: -781.415 where: short stacking energy: -315.901 Base-Backbone interact. energy: -1.365 local terms energy: -303.914857 where: bonds (distance) C4'-P energy: -51.251 bonds (distance) P-C4' energy: -59.246 flat angles C4'-P-C4' energy: -56.815 flat angles P-C4'-P energy: -45.228 tors. eta vs tors. theta energy: -91.375 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -1301.086750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.086750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.486750 (E_RNA) where: Base-Base interactions energy: -739.104 where: short stacking energy: -295.505 Base-Backbone interact. energy: -0.644 local terms energy: -305.738887 where: bonds (distance) C4'-P energy: -50.339 bonds (distance) P-C4' energy: -53.374 flat angles C4'-P-C4' energy: -69.242 flat angles P-C4'-P energy: -40.242 tors. eta vs tors. theta energy: -92.542 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -1261.170420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.170420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.170420 (E_RNA) where: Base-Base interactions energy: -713.402 where: short stacking energy: -298.201 Base-Backbone interact. energy: 2.195 local terms energy: -297.963660 where: bonds (distance) C4'-P energy: -61.523 bonds (distance) P-C4' energy: -64.638 flat angles C4'-P-C4' energy: -57.560 flat angles P-C4'-P energy: -35.158 tors. eta vs tors. theta energy: -79.084 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -1232.171148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.171148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.571148 (E_RNA) where: Base-Base interactions energy: -704.982 where: short stacking energy: -275.950 Base-Backbone interact. energy: -0.764 local terms energy: -279.824418 where: bonds (distance) C4'-P energy: -49.160 bonds (distance) P-C4' energy: -51.511 flat angles C4'-P-C4' energy: -54.851 flat angles P-C4'-P energy: -45.134 tors. eta vs tors. theta energy: -79.168 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -1520.834553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.834553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.434553 (E_RNA) where: Base-Base interactions energy: -890.421 where: short stacking energy: -358.879 Base-Backbone interact. energy: 0.355 local terms energy: -373.368631 where: bonds (distance) C4'-P energy: -61.236 bonds (distance) P-C4' energy: -66.455 flat angles C4'-P-C4' energy: -79.522 flat angles P-C4'-P energy: -54.818 tors. eta vs tors. theta energy: -111.337 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -1482.848316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.848316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.648316 (E_RNA) where: Base-Base interactions energy: -868.891 where: short stacking energy: -361.600 Base-Backbone interact. energy: -1.779 local terms energy: -352.977829 where: bonds (distance) C4'-P energy: -58.914 bonds (distance) P-C4' energy: -61.743 flat angles C4'-P-C4' energy: -72.528 flat angles P-C4'-P energy: -53.778 tors. eta vs tors. theta energy: -106.014 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -1443.902903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.902903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.702903 (E_RNA) where: Base-Base interactions energy: -828.195 where: short stacking energy: -346.746 Base-Backbone interact. energy: -1.324 local terms energy: -355.184133 where: bonds (distance) C4'-P energy: -66.676 bonds (distance) P-C4' energy: -62.570 flat angles C4'-P-C4' energy: -71.208 flat angles P-C4'-P energy: -48.450 tors. eta vs tors. theta energy: -106.279 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -1439.041272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.041272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.641272 (E_RNA) where: Base-Base interactions energy: -823.610 where: short stacking energy: -349.295 Base-Backbone interact. energy: -0.065 local terms energy: -366.966304 where: bonds (distance) C4'-P energy: -65.804 bonds (distance) P-C4' energy: -66.469 flat angles C4'-P-C4' energy: -74.262 flat angles P-C4'-P energy: -51.835 tors. eta vs tors. theta energy: -108.595 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -1395.439222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.439222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.839222 (E_RNA) where: Base-Base interactions energy: -815.107 where: short stacking energy: -329.480 Base-Backbone interact. energy: 6.608 local terms energy: -331.340139 where: bonds (distance) C4'-P energy: -57.538 bonds (distance) P-C4' energy: -66.218 flat angles C4'-P-C4' energy: -62.112 flat angles P-C4'-P energy: -46.501 tors. eta vs tors. theta energy: -98.970 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -1369.463146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.463146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.263146 (E_RNA) where: Base-Base interactions energy: -779.623 where: short stacking energy: -319.534 Base-Backbone interact. energy: -0.707 local terms energy: -338.933293 where: bonds (distance) C4'-P energy: -61.125 bonds (distance) P-C4' energy: -55.259 flat angles C4'-P-C4' energy: -78.122 flat angles P-C4'-P energy: -45.723 tors. eta vs tors. theta energy: -98.705 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -1338.883766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.883766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.083766 (E_RNA) where: Base-Base interactions energy: -761.573 where: short stacking energy: -319.373 Base-Backbone interact. energy: 0.662 local terms energy: -324.172394 where: bonds (distance) C4'-P energy: -48.486 bonds (distance) P-C4' energy: -67.727 flat angles C4'-P-C4' energy: -61.626 flat angles P-C4'-P energy: -42.428 tors. eta vs tors. theta energy: -103.906 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -1283.108667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.108667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.308667 (E_RNA) where: Base-Base interactions energy: -715.250 where: short stacking energy: -277.192 Base-Backbone interact. energy: 2.577 local terms energy: -316.635717 where: bonds (distance) C4'-P energy: -54.311 bonds (distance) P-C4' energy: -58.976 flat angles C4'-P-C4' energy: -75.678 flat angles P-C4'-P energy: -46.462 tors. eta vs tors. theta energy: -81.208 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -1282.078561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.078561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.278561 (E_RNA) where: Base-Base interactions energy: -707.087 where: short stacking energy: -265.906 Base-Backbone interact. energy: -1.793 local terms energy: -319.397891 where: bonds (distance) C4'-P energy: -66.813 bonds (distance) P-C4' energy: -62.533 flat angles C4'-P-C4' energy: -54.819 flat angles P-C4'-P energy: -48.541 tors. eta vs tors. theta energy: -86.690 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -1229.003702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.003702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.203702 (E_RNA) where: Base-Base interactions energy: -713.140 where: short stacking energy: -266.201 Base-Backbone interact. energy: -1.684 local terms energy: -260.380143 where: bonds (distance) C4'-P energy: -53.813 bonds (distance) P-C4' energy: -45.427 flat angles C4'-P-C4' energy: -57.893 flat angles P-C4'-P energy: -35.985 tors. eta vs tors. theta energy: -67.261 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -1522.345616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.345616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.145616 (E_RNA) where: Base-Base interactions energy: -884.599 where: short stacking energy: -368.321 Base-Backbone interact. energy: -0.219 local terms energy: -378.328067 where: bonds (distance) C4'-P energy: -65.581 bonds (distance) P-C4' energy: -63.650 flat angles C4'-P-C4' energy: -80.804 flat angles P-C4'-P energy: -58.910 tors. eta vs tors. theta energy: -109.382 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -1458.169974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.169974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.569974 (E_RNA) where: Base-Base interactions energy: -830.755 where: short stacking energy: -336.256 Base-Backbone interact. energy: -0.999 local terms energy: -370.816877 where: bonds (distance) C4'-P energy: -63.774 bonds (distance) P-C4' energy: -71.496 flat angles C4'-P-C4' energy: -80.896 flat angles P-C4'-P energy: -51.578 tors. eta vs tors. theta energy: -103.073 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -1471.677246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.677246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.677246 (E_RNA) where: Base-Base interactions energy: -850.950 where: short stacking energy: -363.003 Base-Backbone interact. energy: -0.797 local terms energy: -367.930393 where: bonds (distance) C4'-P energy: -63.011 bonds (distance) P-C4' energy: -65.591 flat angles C4'-P-C4' energy: -79.397 flat angles P-C4'-P energy: -49.665 tors. eta vs tors. theta energy: -110.266 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -1478.241348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.241348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.841348 (E_RNA) where: Base-Base interactions energy: -858.670 where: short stacking energy: -368.276 Base-Backbone interact. energy: -0.771 local terms energy: -361.400102 where: bonds (distance) C4'-P energy: -73.918 bonds (distance) P-C4' energy: -58.040 flat angles C4'-P-C4' energy: -67.791 flat angles P-C4'-P energy: -51.141 tors. eta vs tors. theta energy: -110.511 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -1395.073384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.073384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.673384 (E_RNA) where: Base-Base interactions energy: -813.336 where: short stacking energy: -337.132 Base-Backbone interact. energy: -0.012 local terms energy: -324.325480 where: bonds (distance) C4'-P energy: -54.908 bonds (distance) P-C4' energy: -54.594 flat angles C4'-P-C4' energy: -70.429 flat angles P-C4'-P energy: -41.837 tors. eta vs tors. theta energy: -102.558 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -1375.075723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.075723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.275723 (E_RNA) where: Base-Base interactions energy: -790.798 where: short stacking energy: -318.973 Base-Backbone interact. energy: 0.988 local terms energy: -331.465866 where: bonds (distance) C4'-P energy: -55.579 bonds (distance) P-C4' energy: -66.370 flat angles C4'-P-C4' energy: -73.479 flat angles P-C4'-P energy: -46.777 tors. eta vs tors. theta energy: -89.260 Dist. restrs. and SS energy: -253.800 (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: 499 Temperature: 1.200000 Total energy: -1362.477189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.477189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.877189 (E_RNA) where: Base-Base interactions energy: -791.443 where: short stacking energy: -316.211 Base-Backbone interact. energy: -1.846 local terms energy: -313.587596 where: bonds (distance) C4'-P energy: -60.972 bonds (distance) P-C4' energy: -47.155 flat angles C4'-P-C4' energy: -71.808 flat angles P-C4'-P energy: -43.431 tors. eta vs tors. theta energy: -90.222 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -1314.382231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.382231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.782231 (E_RNA) where: Base-Base interactions energy: -750.769 where: short stacking energy: -306.744 Base-Backbone interact. energy: -1.366 local terms energy: -306.647117 where: bonds (distance) C4'-P energy: -49.385 bonds (distance) P-C4' energy: -52.868 flat angles C4'-P-C4' energy: -67.609 flat angles P-C4'-P energy: -54.033 tors. eta vs tors. theta energy: -82.753 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -1277.270583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.270583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.670583 (E_RNA) where: Base-Base interactions energy: -699.508 where: short stacking energy: -274.473 Base-Backbone interact. energy: -2.161 local terms energy: -320.001241 where: bonds (distance) C4'-P energy: -65.902 bonds (distance) P-C4' energy: -66.307 flat angles C4'-P-C4' energy: -65.265 flat angles P-C4'-P energy: -46.886 tors. eta vs tors. theta energy: -75.641 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -1229.666832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.666832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.266832 (E_RNA) where: Base-Base interactions energy: -708.626 where: short stacking energy: -278.239 Base-Backbone interact. energy: -0.807 local terms energy: -271.834704 where: bonds (distance) C4'-P energy: -58.541 bonds (distance) P-C4' energy: -38.186 flat angles C4'-P-C4' energy: -67.011 flat angles P-C4'-P energy: -37.511 tors. eta vs tors. theta energy: -70.586 Dist. restrs. and SS energy: -248.400 (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: 3 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -1531.627898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.627898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.227898 (E_RNA) where: Base-Base interactions energy: -890.444 where: short stacking energy: -349.522 Base-Backbone interact. energy: -0.928 local terms energy: -382.855785 where: bonds (distance) C4'-P energy: -69.674 bonds (distance) P-C4' energy: -67.611 flat angles C4'-P-C4' energy: -82.718 flat angles P-C4'-P energy: -53.138 tors. eta vs tors. theta energy: -109.716 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -1471.367239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.367239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.767239 (E_RNA) where: Base-Base interactions energy: -842.567 where: short stacking energy: -342.906 Base-Backbone interact. energy: 0.593 local terms energy: -373.793283 where: bonds (distance) C4'-P energy: -65.721 bonds (distance) P-C4' energy: -68.266 flat angles C4'-P-C4' energy: -79.172 flat angles P-C4'-P energy: -52.848 tors. eta vs tors. theta energy: -107.786 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -1468.718471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.718471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.318471 (E_RNA) where: Base-Base interactions energy: -856.833 where: short stacking energy: -355.695 Base-Backbone interact. energy: -0.316 local terms energy: -354.169451 where: bonds (distance) C4'-P energy: -62.699 bonds (distance) P-C4' energy: -50.722 flat angles C4'-P-C4' energy: -80.647 flat angles P-C4'-P energy: -46.536 tors. eta vs tors. theta energy: -113.565 Dist. restrs. and SS energy: -257.400 (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: 5 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -1442.039653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.039653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.839653 (E_RNA) where: Base-Base interactions energy: -826.296 where: short stacking energy: -348.466 Base-Backbone interact. energy: -1.196 local terms energy: -364.347690 where: bonds (distance) C4'-P energy: -60.033 bonds (distance) P-C4' energy: -68.336 flat angles C4'-P-C4' energy: -80.591 flat angles P-C4'-P energy: -50.315 tors. eta vs tors. theta energy: -105.073 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -1388.695762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.695762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.095762 (E_RNA) where: Base-Base interactions energy: -796.801 where: short stacking energy: -325.275 Base-Backbone interact. energy: -0.556 local terms energy: -335.739132 where: bonds (distance) C4'-P energy: -65.397 bonds (distance) P-C4' energy: -65.079 flat angles C4'-P-C4' energy: -70.144 flat angles P-C4'-P energy: -36.679 tors. eta vs tors. theta energy: -98.441 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -1344.331835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.331835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.931835 (E_RNA) where: Base-Base interactions energy: -771.611 where: short stacking energy: -329.146 Base-Backbone interact. energy: -1.358 local terms energy: -313.963290 where: bonds (distance) C4'-P energy: -52.081 bonds (distance) P-C4' energy: -46.739 flat angles C4'-P-C4' energy: -77.399 flat angles P-C4'-P energy: -41.163 tors. eta vs tors. theta energy: -96.582 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -1337.104088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.104088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.304088 (E_RNA) where: Base-Base interactions energy: -770.473 where: short stacking energy: -319.143 Base-Backbone interact. energy: -0.320 local terms energy: -312.511473 where: bonds (distance) C4'-P energy: -37.154 bonds (distance) P-C4' energy: -58.089 flat angles C4'-P-C4' energy: -63.615 flat angles P-C4'-P energy: -53.546 tors. eta vs tors. theta energy: -100.108 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -1324.533544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.533544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.533544 (E_RNA) where: Base-Base interactions energy: -771.964 where: short stacking energy: -312.664 Base-Backbone interact. energy: -0.825 local terms energy: -299.744152 where: bonds (distance) C4'-P energy: -57.059 bonds (distance) P-C4' energy: -53.275 flat angles C4'-P-C4' energy: -62.540 flat angles P-C4'-P energy: -36.815 tors. eta vs tors. theta energy: -90.055 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -1256.245562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.245562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.045562 (E_RNA) where: Base-Base interactions energy: -732.297 where: short stacking energy: -301.613 Base-Backbone interact. energy: -0.832 local terms energy: -281.916525 where: bonds (distance) C4'-P energy: -57.948 bonds (distance) P-C4' energy: -46.942 flat angles C4'-P-C4' energy: -58.954 flat angles P-C4'-P energy: -33.097 tors. eta vs tors. theta energy: -84.975 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -1258.980770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.980770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.580770 (E_RNA) where: Base-Base interactions energy: -712.460 where: short stacking energy: -275.687 Base-Backbone interact. energy: -0.736 local terms energy: -297.384606 where: bonds (distance) C4'-P energy: -56.571 bonds (distance) P-C4' energy: -50.285 flat angles C4'-P-C4' energy: -60.886 flat angles P-C4'-P energy: -49.136 tors. eta vs tors. theta energy: -80.507 Dist. restrs. and SS energy: -248.400 (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: 3 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -1518.323487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.323487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.723487 (E_RNA) where: Base-Base interactions energy: -876.027 where: short stacking energy: -361.931 Base-Backbone interact. energy: -1.296 local terms energy: -385.400417 where: bonds (distance) C4'-P energy: -68.787 bonds (distance) P-C4' energy: -74.237 flat angles C4'-P-C4' energy: -80.249 flat angles P-C4'-P energy: -51.964 tors. eta vs tors. theta energy: -110.163 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -1506.782785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.782785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.582785 (E_RNA) where: Base-Base interactions energy: -871.895 where: short stacking energy: -364.806 Base-Backbone interact. energy: -1.147 local terms energy: -374.540374 where: bonds (distance) C4'-P energy: -67.717 bonds (distance) P-C4' energy: -57.432 flat angles C4'-P-C4' energy: -82.387 flat angles P-C4'-P energy: -60.108 tors. eta vs tors. theta energy: -106.897 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -1443.389962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.389962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.989962 (E_RNA) where: Base-Base interactions energy: -827.212 where: short stacking energy: -337.555 Base-Backbone interact. energy: -0.758 local terms energy: -358.020635 where: bonds (distance) C4'-P energy: -64.866 bonds (distance) P-C4' energy: -59.501 flat angles C4'-P-C4' energy: -75.805 flat angles P-C4'-P energy: -56.598 tors. eta vs tors. theta energy: -101.250 Dist. restrs. and SS energy: -257.400 (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: 5 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -1463.235299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.235299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.035299 (E_RNA) where: Base-Base interactions energy: -859.234 where: short stacking energy: -355.376 Base-Backbone interact. energy: -1.205 local terms energy: -343.596360 where: bonds (distance) C4'-P energy: -60.608 bonds (distance) P-C4' energy: -59.888 flat angles C4'-P-C4' energy: -66.088 flat angles P-C4'-P energy: -50.453 tors. eta vs tors. theta energy: -106.559 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -1397.847692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.847692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.247692 (E_RNA) where: Base-Base interactions energy: -789.842 where: short stacking energy: -323.886 Base-Backbone interact. energy: 0.913 local terms energy: -353.318791 where: bonds (distance) C4'-P energy: -64.360 bonds (distance) P-C4' energy: -66.121 flat angles C4'-P-C4' energy: -65.515 flat angles P-C4'-P energy: -55.210 tors. eta vs tors. theta energy: -102.113 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -1369.390439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.390439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.190439 (E_RNA) where: Base-Base interactions energy: -790.414 where: short stacking energy: -317.239 Base-Backbone interact. energy: -1.790 local terms energy: -326.986375 where: bonds (distance) C4'-P energy: -52.721 bonds (distance) P-C4' energy: -65.585 flat angles C4'-P-C4' energy: -68.030 flat angles P-C4'-P energy: -46.048 tors. eta vs tors. theta energy: -94.601 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -1349.159988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.159988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.559988 (E_RNA) where: Base-Base interactions energy: -782.427 where: short stacking energy: -333.636 Base-Backbone interact. energy: -0.901 local terms energy: -310.231872 where: bonds (distance) C4'-P energy: -50.832 bonds (distance) P-C4' energy: -55.161 flat angles C4'-P-C4' energy: -67.372 flat angles P-C4'-P energy: -41.840 tors. eta vs tors. theta energy: -95.027 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -1297.644680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.644680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.844680 (E_RNA) where: Base-Base interactions energy: -742.130 where: short stacking energy: -296.305 Base-Backbone interact. energy: -0.648 local terms energy: -301.067240 where: bonds (distance) C4'-P energy: -67.418 bonds (distance) P-C4' energy: -49.910 flat angles C4'-P-C4' energy: -66.175 flat angles P-C4'-P energy: -33.838 tors. eta vs tors. theta energy: -83.726 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -1223.586192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.586192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.986192 (E_RNA) where: Base-Base interactions energy: -691.899 where: short stacking energy: -287.794 Base-Backbone interact. energy: -1.486 local terms energy: -274.600649 where: bonds (distance) C4'-P energy: -52.576 bonds (distance) P-C4' energy: -48.232 flat angles C4'-P-C4' energy: -47.217 flat angles P-C4'-P energy: -48.245 tors. eta vs tors. theta energy: -78.331 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -1206.759941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.759941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.359941 (E_RNA) where: Base-Base interactions energy: -667.968 where: short stacking energy: -270.358 Base-Backbone interact. energy: -1.423 local terms energy: -288.968603 where: bonds (distance) C4'-P energy: -58.250 bonds (distance) P-C4' energy: -52.728 flat angles C4'-P-C4' energy: -59.455 flat angles P-C4'-P energy: -41.752 tors. eta vs tors. theta energy: -76.784 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 3 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 43794221 moves confirmed later: 47205987 all moves confirmed: 91000208 percent of confirmed moves: 11.375026 current total energy: -1439.712746 recalc. total energy: -1439.712746 replica 7 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 45920386 moves confirmed later: 50280976 all moves confirmed: 96201362 percent of confirmed moves: 12.025170 current total energy: -1422.744646 recalc. total energy: -1422.744646 replica 5 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 52011890 moves confirmed later: 58492506 all moves confirmed: 110504396 percent of confirmed moves: 13.813049 current total energy: -1335.277610 recalc. total energy: -1335.277610 replica 9 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 47506053 moves confirmed later: 52182562 all moves confirmed: 99688615 percent of confirmed moves: 12.461077 current total energy: -1374.271459 recalc. total energy: -1374.271459 replica 2 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 52723687 moves confirmed later: 59562312 all moves confirmed: 112285999 percent of confirmed moves: 14.035750 current total energy: -1299.061603 recalc. total energy: -1299.061603 replica 10 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 49829980 moves confirmed later: 55629018 all moves confirmed: 105458998 percent of confirmed moves: 13.182375 current total energy: -1264.821998 recalc. total energy: -1264.821998 replica 8 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 49457740 moves confirmed later: 55058818 all moves confirmed: 104516558 percent of confirmed moves: 13.064570 current total energy: -1248.861533 recalc. total energy: -1248.861533 replica 6 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 48182745 moves confirmed later: 53399938 all moves confirmed: 101582683 percent of confirmed moves: 12.697835 current total energy: -1191.459498 recalc. total energy: -1191.459498 replica 1 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 49497423 moves confirmed later: 55040101 all moves confirmed: 104537524 percent of confirmed moves: 13.067191 current total energy: -1088.880602 recalc. total energy: -1088.880602 replica 4 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 51137608 moves confirmed later: 57353339 all moves confirmed: 108490947 percent of confirmed moves: 13.561368 current total energy: -1044.012796 recalc. total energy: -1044.012796 out arg RESULTS//1/sucD-down-5d7d06fb_01 Time of doing 8000000 iterations: 19507.065 seconds