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/7yr6-90f81cc2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/7yr6-90f81cc2/inputs/seq.fa: 1 curr_seq: _GCGUACAGGGAACACGCAACCCCGAAGGAUCGGGGAAGGGACGUCGCCAGGGAGGCGAUUCCAUCAGGAUGAUGACGAGGGACUGAAGAGUGGGCGGGGUAAUACCCCGCCCCUUUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGUACAGGGAACACGCAACCCCGAAGGAUCGGGGAAGGGACGUCGCCAGGGAGGCGAUUCCAUCAGGAUGAUGACGAGGGACUGAAGAGUGGGCGGGGUAAUACCCCGCCCCUUUUU 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 118 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: 595 n_atoms_counter: 595 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((.........))))..(((((......))))).........((((.....))))...(.(((.....)))).((......))(((((.((((((((.....)))))))))))))._ nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 1, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 0, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 23, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 22, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 21, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 20, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 19, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 47, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 46, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 45, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 44, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 64, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 63, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 62, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 60, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 76, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 75, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 98, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 97, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 96, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 95, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 94, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 93, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 92, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 91, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 89, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 88, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 87, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 86, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 85, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 116 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 118.000000 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/7yr6-90f81cc2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/7yr6-90f81cc2/inputs/seq.fa: 1 curr_seq: _GCGUACAGGGAACACGCAACCCCGAAGGAUCGGGGAAGGGACGUCGCCAGGGAGGCGAUUCCAUCAGGAUGAUGACGAGGGACUGAAGAGUGGGCGGGGUAAUACCCCGCCCCUUUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGUACAGGGAACACGCAACCCCGAAGGAUCGGGGAAGGGACGUCGCCAGGGAGGCGAUUCCAUCAGGAUGAUGACGAGGGACUGAAGAGUGGGCGGGGUAAUACCCCGCCCCUUUUU 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 118 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: 595 n_atoms_counter: 595 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((.........))))..(((((......))))).........((((.....))))...(.(((.....)))).((......))(((((.((((((((.....)))))))))))))._ nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 1, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 0, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 23, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 22, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 21, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 20, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 19, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 47, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 46, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 45, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 44, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 64, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 63, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 62, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 60, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 76, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 75, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 98, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 97, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 96, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 95, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 94, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 93, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 92, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 91, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 89, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 88, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 87, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 86, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 85, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 116 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 118.000000 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/7yr6-90f81cc2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/7yr6-90f81cc2/inputs/seq.fa: 1 curr_seq: _GCGUACAGGGAACACGCAACCCCGAAGGAUCGGGGAAGGGACGUCGCCAGGGAGGCGAUUCCAUCAGGAUGAUGACGAGGGACUGAAGAGUGGGCGGGGUAAUACCCCGCCCCUUUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGUACAGGGAACACGCAACCCCGAAGGAUCGGGGAAGGGACGUCGCCAGGGAGGCGAUUCCAUCAGGAUGAUGACGAGGGACUGAAGAGUGGGCGGGGUAAUACCCCGCCCCUUUUU 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 118 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: 595 n_atoms_counter: 595 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((.........))))..(((((......))))).........((((.....))))...(.(((.....)))).((......))(((((.((((((((.....)))))))))))))._ nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 1, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 0, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 23, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 22, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 21, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 20, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 19, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 47, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 46, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 45, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 44, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 64, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 63, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 62, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 60, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 76, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 75, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 98, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 97, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 96, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 95, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 94, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 93, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 92, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 91, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 89, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 88, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 87, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 86, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 85, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 116 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 118.000000 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/7yr6-90f81cc2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/7yr6-90f81cc2/inputs/seq.fa: 1 curr_seq: _GCGUACAGGGAACACGCAACCCCGAAGGAUCGGGGAAGGGACGUCGCCAGGGAGGCGAUUCCAUCAGGAUGAUGACGAGGGACUGAAGAGUGGGCGGGGUAAUACCCCGCCCCUUUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGUACAGGGAACACGCAACCCCGAAGGAUCGGGGAAGGGACGUCGCCAGGGAGGCGAUUCCAUCAGGAUGAUGACGAGGGACUGAAGAGUGGGCGGGGUAAUACCCCGCCCCUUUUU 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 118 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: 595 n_atoms_counter: 595 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((.........))))..(((((......))))).........((((.....))))...(.(((.....)))).((......))(((((.((((((((.....)))))))))))))._ nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 1, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 0, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 23, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 22, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 21, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 20, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 19, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 47, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 46, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 45, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 44, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 64, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 63, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 62, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 60, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 76, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 75, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 98, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 97, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 96, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 95, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 94, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 93, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 92, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 91, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 89, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 88, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 87, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 86, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 85, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 116 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 118.000000 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/7yr6-90f81cc2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/7yr6-90f81cc2/inputs/seq.fa: 1 curr_seq: _GCGUACAGGGAACACGCAACCCCGAAGGAUCGGGGAAGGGACGUCGCCAGGGAGGCGAUUCCAUCAGGAUGAUGACGAGGGACUGAAGAGUGGGCGGGGUAAUACCCCGCCCCUUUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGUACAGGGAACACGCAACCCCGAAGGAUCGGGGAAGGGACGUCGCCAGGGAGGCGAUUCCAUCAGGAUGAUGACGAGGGACUGAAGAGUGGGCGGGGUAAUACCCCGCCCCUUUUU 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 118 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: 595 n_atoms_counter: 595 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((.........))))..(((((......))))).........((((.....))))...(.(((.....)))).((......))(((((.((((((((.....)))))))))))))._ nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 1, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 0, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 23, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 22, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 21, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 20, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 19, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 47, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 46, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 45, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 44, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 64, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 63, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 62, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 60, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 76, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 75, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 98, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 97, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 96, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 95, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 94, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 93, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 92, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 91, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 89, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 88, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 87, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 86, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 85, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 116 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 118.000000 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/7yr6-90f81cc2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/7yr6-90f81cc2/inputs/seq.fa: 1 curr_seq: _GCGUACAGGGAACACGCAACCCCGAAGGAUCGGGGAAGGGACGUCGCCAGGGAGGCGAUUCCAUCAGGAUGAUGACGAGGGACUGAAGAGUGGGCGGGGUAAUACCCCGCCCCUUUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGUACAGGGAACACGCAACCCCGAAGGAUCGGGGAAGGGACGUCGCCAGGGAGGCGAUUCCAUCAGGAUGAUGACGAGGGACUGAAGAGUGGGCGGGGUAAUACCCCGCCCCUUUUU 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 118 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: 595 n_atoms_counter: 595 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((.........))))..(((((......))))).........((((.....))))...(.(((.....)))).((......))(((((.((((((((.....)))))))))))))._ nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 1, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 0, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 23, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 22, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 21, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 20, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 19, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 47, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 46, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 45, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 44, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 64, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 63, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 62, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 60, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 76, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 75, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 98, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 97, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 96, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 95, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 94, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 93, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 92, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 91, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 89, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 88, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 87, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 86, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 85, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 116 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 118.000000 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/7yr6-90f81cc2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/7yr6-90f81cc2/inputs/seq.fa: 1 curr_seq: _GCGUACAGGGAACACGCAACCCCGAAGGAUCGGGGAAGGGACGUCGCCAGGGAGGCGAUUCCAUCAGGAUGAUGACGAGGGACUGAAGAGUGGGCGGGGUAAUACCCCGCCCCUUUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGUACAGGGAACACGCAACCCCGAAGGAUCGGGGAAGGGACGUCGCCAGGGAGGCGAUUCCAUCAGGAUGAUGACGAGGGACUGAAGAGUGGGCGGGGUAAUACCCCGCCCCUUUUU 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 118 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: 595 n_atoms_counter: 595 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((.........))))..(((((......))))).........((((.....))))...(.(((.....)))).((......))(((((.((((((((.....)))))))))))))._ nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 1, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 0, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 23, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 22, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 21, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 20, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 19, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 47, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 46, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 45, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 44, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 64, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 63, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 62, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 60, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 76, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 75, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 98, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 97, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 96, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 95, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 94, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 93, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 92, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 91, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 89, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 88, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 87, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 86, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 85, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 116 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 118.000000 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/7yr6-90f81cc2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/7yr6-90f81cc2/inputs/seq.fa: 1 curr_seq: _GCGUACAGGGAACACGCAACCCCGAAGGAUCGGGGAAGGGACGUCGCCAGGGAGGCGAUUCCAUCAGGAUGAUGACGAGGGACUGAAGAGUGGGCGGGGUAAUACCCCGCCCCUUUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGUACAGGGAACACGCAACCCCGAAGGAUCGGGGAAGGGACGUCGCCAGGGAGGCGAUUCCAUCAGGAUGAUGACGAGGGACUGAAGAGUGGGCGGGGUAAUACCCCGCCCCUUUUU 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 118 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: 595 n_atoms_counter: 595 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((.........))))..(((((......))))).........((((.....))))...(.(((.....)))).((......))(((((.((((((((.....)))))))))))))._ nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 1, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 0, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 23, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 22, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 21, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 20, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 19, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 47, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 46, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 45, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 44, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 64, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 63, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 62, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 60, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 76, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 75, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 98, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 97, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 96, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 95, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 94, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 93, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 92, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 91, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 89, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 88, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 87, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 86, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 85, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 116 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 118.000000 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/7yr6-90f81cc2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/7yr6-90f81cc2/inputs/seq.fa: 1 curr_seq: _GCGUACAGGGAACACGCAACCCCGAAGGAUCGGGGAAGGGACGUCGCCAGGGAGGCGAUUCCAUCAGGAUGAUGACGAGGGACUGAAGAGUGGGCGGGGUAAUACCCCGCCCCUUUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGUACAGGGAACACGCAACCCCGAAGGAUCGGGGAAGGGACGUCGCCAGGGAGGCGAUUCCAUCAGGAUGAUGACGAGGGACUGAAGAGUGGGCGGGGUAAUACCCCGCCCCUUUUU 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 118 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: 595 n_atoms_counter: 595 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((.........))))..(((((......))))).........((((.....))))...(.(((.....)))).((......))(((((.((((((((.....)))))))))))))._ nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 1, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 0, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 23, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 22, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 21, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 20, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 19, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 47, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 46, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 45, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 44, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 64, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 63, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 62, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 60, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 76, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 75, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 98, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 97, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 96, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 95, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 94, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 93, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 92, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 91, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 89, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 88, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 87, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 86, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 85, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 116 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 118.000000 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/7yr6-90f81cc2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/7yr6-90f81cc2/inputs/seq.fa: 1 curr_seq: _GCGUACAGGGAACACGCAACCCCGAAGGAUCGGGGAAGGGACGUCGCCAGGGAGGCGAUUCCAUCAGGAUGAUGACGAGGGACUGAAGAGUGGGCGGGGUAAUACCCCGCCCCUUUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGUACAGGGAACACGCAACCCCGAAGGAUCGGGGAAGGGACGUCGCCAGGGAGGCGAUUCCAUCAGGAUGAUGACGAGGGACUGAAGAGUGGGCGGGGUAAUACCCCGCCCCUUUUU 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 118 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: 595 n_atoms_counter: 595 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((.........))))..(((((......))))).........((((.....))))...(.(((.....)))).((......))(((((.((((((((.....)))))))))))))._ nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 1, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 0, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 23, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 22, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 21, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 20, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 19, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 47, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 46, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 45, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 44, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 64, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 63, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 62, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 60, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 76, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 75, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 98, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 97, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 96, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 95, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 94, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 93, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 92, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 91, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 89, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 88, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 87, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 86, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 85, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 116 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 118.000000 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: 1117.929689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1117.929689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.475707 (E_RNA) where: Base-Base interactions energy: -16.009 where: short stacking energy: -16.009 Base-Backbone interact. energy: -0.000 local terms energy: -459.466661 where: bonds (distance) C4'-P energy: -114.646 bonds (distance) P-C4' energy: -106.464 flat angles C4'-P-C4' energy: -86.639 flat angles P-C4'-P energy: -99.105 tors. eta vs tors. theta energy: -52.613 Dist. restrs. and SS energy: 1593.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 1117.929689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1117.929689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.475707 (E_RNA) where: Base-Base interactions energy: -16.009 where: short stacking energy: -16.009 Base-Backbone interact. energy: -0.000 local terms energy: -459.466661 where: bonds (distance) C4'-P energy: -114.646 bonds (distance) P-C4' energy: -106.464 flat angles C4'-P-C4' energy: -86.639 flat angles P-C4'-P energy: -99.105 tors. eta vs tors. theta energy: -52.613 Dist. restrs. and SS energy: 1593.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 1117.929689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1117.929689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.475707 (E_RNA) where: Base-Base interactions energy: -16.009 where: short stacking energy: -16.009 Base-Backbone interact. energy: -0.000 local terms energy: -459.466661 where: bonds (distance) C4'-P energy: -114.646 bonds (distance) P-C4' energy: -106.464 flat angles C4'-P-C4' energy: -86.639 flat angles P-C4'-P energy: -99.105 tors. eta vs tors. theta energy: -52.613 Dist. restrs. and SS energy: 1593.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 1117.929689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1117.929689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.475707 (E_RNA) where: Base-Base interactions energy: -16.009 where: short stacking energy: -16.009 Base-Backbone interact. energy: -0.000 local terms energy: -459.466661 where: bonds (distance) C4'-P energy: -114.646 bonds (distance) P-C4' energy: -106.464 flat angles C4'-P-C4' energy: -86.639 flat angles P-C4'-P energy: -99.105 tors. eta vs tors. theta energy: -52.613 Dist. restrs. and SS energy: 1593.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 1117.929689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1117.929689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.475707 (E_RNA) where: Base-Base interactions energy: -16.009 where: short stacking energy: -16.009 Base-Backbone interact. energy: -0.000 local terms energy: -459.466661 where: bonds (distance) C4'-P energy: -114.646 bonds (distance) P-C4' energy: -106.464 flat angles C4'-P-C4' energy: -86.639 flat angles P-C4'-P energy: -99.105 tors. eta vs tors. theta energy: -52.613 Dist. restrs. and SS energy: 1593.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 1117.929689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1117.929689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.475707 (E_RNA) where: Base-Base interactions energy: -16.009 where: short stacking energy: -16.009 Base-Backbone interact. energy: -0.000 local terms energy: -459.466661 where: bonds (distance) C4'-P energy: -114.646 bonds (distance) P-C4' energy: -106.464 flat angles C4'-P-C4' energy: -86.639 flat angles P-C4'-P energy: -99.105 tors. eta vs tors. theta energy: -52.613 Dist. restrs. and SS energy: 1593.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 1117.929689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1117.929689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.475707 (E_RNA) where: Base-Base interactions energy: -16.009 where: short stacking energy: -16.009 Base-Backbone interact. energy: -0.000 local terms energy: -459.466661 where: bonds (distance) C4'-P energy: -114.646 bonds (distance) P-C4' energy: -106.464 flat angles C4'-P-C4' energy: -86.639 flat angles P-C4'-P energy: -99.105 tors. eta vs tors. theta energy: -52.613 Dist. restrs. and SS energy: 1593.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 1117.929689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1117.929689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.475707 (E_RNA) where: Base-Base interactions energy: -16.009 where: short stacking energy: -16.009 Base-Backbone interact. energy: -0.000 local terms energy: -459.466661 where: bonds (distance) C4'-P energy: -114.646 bonds (distance) P-C4' energy: -106.464 flat angles C4'-P-C4' energy: -86.639 flat angles P-C4'-P energy: -99.105 tors. eta vs tors. theta energy: -52.613 Dist. restrs. and SS energy: 1593.405 (S_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: 1117.929689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1117.929689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.475707 (E_RNA) where: Base-Base interactions energy: -16.009 where: short stacking energy: -16.009 Base-Backbone interact. energy: -0.000 local terms energy: -459.466661 where: bonds (distance) C4'-P energy: -114.646 bonds (distance) P-C4' energy: -106.464 flat angles C4'-P-C4' energy: -86.639 flat angles P-C4'-P energy: -99.105 tors. eta vs tors. theta energy: -52.613 Dist. restrs. and SS energy: 1593.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 1117.929689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1117.929689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.475707 (E_RNA) where: Base-Base interactions energy: -16.009 where: short stacking energy: -16.009 Base-Backbone interact. energy: -0.000 local terms energy: -459.466661 where: bonds (distance) C4'-P energy: -114.646 bonds (distance) P-C4' energy: -106.464 flat angles C4'-P-C4' energy: -86.639 flat angles P-C4'-P energy: -99.105 tors. eta vs tors. theta energy: -52.613 Dist. restrs. and SS energy: 1593.405 (S_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: -952.967592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.967592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.994065 (E_RNA) where: Base-Base interactions energy: -655.667 where: short stacking energy: -261.445 Base-Backbone interact. energy: -0.190 local terms energy: -325.136855 where: bonds (distance) C4'-P energy: -84.552 bonds (distance) P-C4' energy: -74.038 flat angles C4'-P-C4' energy: -70.246 flat angles P-C4'-P energy: -50.204 tors. eta vs tors. theta energy: -46.097 Dist. restrs. and SS energy: 28.026 (S_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: -787.865044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.865044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.887843 (E_RNA) where: Base-Base interactions energy: -533.869 where: short stacking energy: -226.773 Base-Backbone interact. energy: -1.734 local terms energy: -321.284979 where: bonds (distance) C4'-P energy: -79.490 bonds (distance) P-C4' energy: -79.333 flat angles C4'-P-C4' energy: -71.936 flat angles P-C4'-P energy: -39.601 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 69.023 (S_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: -706.369782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.369782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.200049 (E_RNA) where: Base-Base interactions energy: -488.610 where: short stacking energy: -217.968 Base-Backbone interact. energy: 1.588 local terms energy: -281.178076 where: bonds (distance) C4'-P energy: -55.849 bonds (distance) P-C4' energy: -76.039 flat angles C4'-P-C4' energy: -69.041 flat angles P-C4'-P energy: -35.992 tors. eta vs tors. theta energy: -44.256 Dist. restrs. and SS energy: 61.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -802.801016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.801016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.534544 (E_RNA) where: Base-Base interactions energy: -516.257 where: short stacking energy: -222.452 Base-Backbone interact. energy: -2.042 local terms energy: -309.236035 where: bonds (distance) C4'-P energy: -66.148 bonds (distance) P-C4' energy: -75.464 flat angles C4'-P-C4' energy: -70.467 flat angles P-C4'-P energy: -41.056 tors. eta vs tors. theta energy: -56.101 Dist. restrs. and SS energy: 24.734 (S_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: -763.779074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.779074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.157766 (E_RNA) where: Base-Base interactions energy: -546.575 where: short stacking energy: -260.271 Base-Backbone interact. energy: -1.497 local terms energy: -293.086321 where: bonds (distance) C4'-P energy: -59.804 bonds (distance) P-C4' energy: -64.354 flat angles C4'-P-C4' energy: -67.911 flat angles P-C4'-P energy: -41.984 tors. eta vs tors. theta energy: -59.035 Dist. restrs. and SS energy: 77.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -711.019848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.019848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.226959 (E_RNA) where: Base-Base interactions energy: -498.875 where: short stacking energy: -227.398 Base-Backbone interact. energy: -1.068 local terms energy: -276.283306 where: bonds (distance) C4'-P energy: -68.337 bonds (distance) P-C4' energy: -69.473 flat angles C4'-P-C4' energy: -62.455 flat angles P-C4'-P energy: -38.166 tors. eta vs tors. theta energy: -37.853 Dist. restrs. and SS energy: 65.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -815.502549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.502549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.175928 (E_RNA) where: Base-Base interactions energy: -580.148 where: short stacking energy: -233.511 Base-Backbone interact. energy: 0.059 local terms energy: -250.086702 where: bonds (distance) C4'-P energy: -53.818 bonds (distance) P-C4' energy: -52.782 flat angles C4'-P-C4' energy: -63.194 flat angles P-C4'-P energy: -42.693 tors. eta vs tors. theta energy: -37.601 Dist. restrs. and SS energy: 14.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -651.302762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.302762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.017195 (E_RNA) where: Base-Base interactions energy: -426.883 where: short stacking energy: -205.430 Base-Backbone interact. energy: -0.716 local terms energy: -246.417483 where: bonds (distance) C4'-P energy: -51.359 bonds (distance) P-C4' energy: -55.688 flat angles C4'-P-C4' energy: -51.969 flat angles P-C4'-P energy: -44.071 tors. eta vs tors. theta energy: -43.330 Dist. restrs. and SS energy: 22.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -547.444483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.444483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.142895 (E_RNA) where: Base-Base interactions energy: -370.230 where: short stacking energy: -143.468 Base-Backbone interact. energy: -0.747 local terms energy: -213.166195 where: bonds (distance) C4'-P energy: -57.231 bonds (distance) P-C4' energy: -60.306 flat angles C4'-P-C4' energy: -46.073 flat angles P-C4'-P energy: -37.058 tors. eta vs tors. theta energy: -12.499 Dist. restrs. and SS energy: 36.698 (S_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: -521.271607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.271607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.122985 (E_RNA) where: Base-Base interactions energy: -355.322 where: short stacking energy: -144.640 Base-Backbone interact. energy: 0.055 local terms energy: -196.856155 where: bonds (distance) C4'-P energy: -46.166 bonds (distance) P-C4' energy: -66.344 flat angles C4'-P-C4' energy: -53.095 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -10.959 Dist. restrs. and SS energy: 30.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -1058.337988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.337988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.757536 (E_RNA) where: Base-Base interactions energy: -711.948 where: short stacking energy: -296.975 Base-Backbone interact. energy: -2.884 local terms energy: -356.924995 where: bonds (distance) C4'-P energy: -79.402 bonds (distance) P-C4' energy: -83.786 flat angles C4'-P-C4' energy: -68.795 flat angles P-C4'-P energy: -54.102 tors. eta vs tors. theta energy: -70.839 Dist. restrs. and SS energy: 13.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -911.441143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.441143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.763903 (E_RNA) where: Base-Base interactions energy: -632.151 where: short stacking energy: -239.229 Base-Backbone interact. energy: -3.838 local terms energy: -313.775182 where: bonds (distance) C4'-P energy: -69.635 bonds (distance) P-C4' energy: -69.452 flat angles C4'-P-C4' energy: -72.265 flat angles P-C4'-P energy: -44.276 tors. eta vs tors. theta energy: -58.147 Dist. restrs. and SS energy: 38.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -796.656549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.656549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.385254 (E_RNA) where: Base-Base interactions energy: -531.075 where: short stacking energy: -203.966 Base-Backbone interact. energy: -1.530 local terms energy: -289.780606 where: bonds (distance) C4'-P energy: -64.046 bonds (distance) P-C4' energy: -74.509 flat angles C4'-P-C4' energy: -70.890 flat angles P-C4'-P energy: -39.289 tors. eta vs tors. theta energy: -41.046 Dist. restrs. and SS energy: 25.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -911.648821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.648821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.884132 (E_RNA) where: Base-Base interactions energy: -613.009 where: short stacking energy: -249.658 Base-Backbone interact. energy: -1.358 local terms energy: -309.517104 where: bonds (distance) C4'-P energy: -68.257 bonds (distance) P-C4' energy: -67.383 flat angles C4'-P-C4' energy: -66.279 flat angles P-C4'-P energy: -48.341 tors. eta vs tors. theta energy: -59.257 Dist. restrs. and SS energy: 12.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -875.843010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.843010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.212172 (E_RNA) where: Base-Base interactions energy: -613.261 where: short stacking energy: -250.891 Base-Backbone interact. energy: -0.412 local terms energy: -288.538730 where: bonds (distance) C4'-P energy: -59.762 bonds (distance) P-C4' energy: -61.535 flat angles C4'-P-C4' energy: -73.445 flat angles P-C4'-P energy: -39.017 tors. eta vs tors. theta energy: -54.779 Dist. restrs. and SS energy: 26.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -963.855731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.855731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.874585 (E_RNA) where: Base-Base interactions energy: -679.006 where: short stacking energy: -264.564 Base-Backbone interact. energy: -1.600 local terms energy: -287.269339 where: bonds (distance) C4'-P energy: -56.193 bonds (distance) P-C4' energy: -60.125 flat angles C4'-P-C4' energy: -60.882 flat angles P-C4'-P energy: -49.164 tors. eta vs tors. theta energy: -60.907 Dist. restrs. and SS energy: 4.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -857.838385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.838385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.246638 (E_RNA) where: Base-Base interactions energy: -621.301 where: short stacking energy: -257.627 Base-Backbone interact. energy: -0.651 local terms energy: -252.294617 where: bonds (distance) C4'-P energy: -53.677 bonds (distance) P-C4' energy: -64.942 flat angles C4'-P-C4' energy: -57.540 flat angles P-C4'-P energy: -33.231 tors. eta vs tors. theta energy: -42.904 Dist. restrs. and SS energy: 16.408 (S_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: -755.035908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.035908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.335081 (E_RNA) where: Base-Base interactions energy: -538.492 where: short stacking energy: -225.624 Base-Backbone interact. energy: -0.759 local terms energy: -231.084149 where: bonds (distance) C4'-P energy: -47.453 bonds (distance) P-C4' energy: -62.546 flat angles C4'-P-C4' energy: -52.619 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -45.386 Dist. restrs. and SS energy: 15.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -614.674855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.674855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.148759 (E_RNA) where: Base-Base interactions energy: -399.569 where: short stacking energy: -173.372 Base-Backbone interact. energy: -2.754 local terms energy: -239.825806 where: bonds (distance) C4'-P energy: -52.511 bonds (distance) P-C4' energy: -58.349 flat angles C4'-P-C4' energy: -67.367 flat angles P-C4'-P energy: -33.945 tors. eta vs tors. theta energy: -27.654 Dist. restrs. and SS energy: 27.474 (S_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: -638.652957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.652957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.096679 (E_RNA) where: Base-Base interactions energy: -453.517 where: short stacking energy: -184.050 Base-Backbone interact. energy: 1.106 local terms energy: -212.685844 where: bonds (distance) C4'-P energy: -50.729 bonds (distance) P-C4' energy: -68.996 flat angles C4'-P-C4' energy: -47.495 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -19.295 Dist. restrs. and SS energy: 26.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -1134.893014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.893014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.068142 (E_RNA) where: Base-Base interactions energy: -815.628 where: short stacking energy: -306.258 Base-Backbone interact. energy: -1.627 local terms energy: -332.812700 where: bonds (distance) C4'-P energy: -69.967 bonds (distance) P-C4' energy: -74.333 flat angles C4'-P-C4' energy: -74.001 flat angles P-C4'-P energy: -48.562 tors. eta vs tors. theta energy: -65.950 Dist. restrs. and SS energy: 15.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -994.255926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.255926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.475274 (E_RNA) where: Base-Base interactions energy: -701.809 where: short stacking energy: -274.084 Base-Backbone interact. energy: -0.863 local terms energy: -326.802758 where: bonds (distance) C4'-P energy: -74.744 bonds (distance) P-C4' energy: -76.496 flat angles C4'-P-C4' energy: -74.295 flat angles P-C4'-P energy: -39.652 tors. eta vs tors. theta energy: -61.615 Dist. restrs. and SS energy: 35.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -1014.174731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.174731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.997272 (E_RNA) where: Base-Base interactions energy: -695.616 where: short stacking energy: -296.288 Base-Backbone interact. energy: -0.949 local terms energy: -334.431873 where: bonds (distance) C4'-P energy: -54.702 bonds (distance) P-C4' energy: -82.718 flat angles C4'-P-C4' energy: -72.621 flat angles P-C4'-P energy: -53.071 tors. eta vs tors. theta energy: -71.320 Dist. restrs. and SS energy: 16.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -860.726306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.726306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.676632 (E_RNA) where: Base-Base interactions energy: -595.465 where: short stacking energy: -254.613 Base-Backbone interact. energy: -3.306 local terms energy: -286.904807 where: bonds (distance) C4'-P energy: -55.247 bonds (distance) P-C4' energy: -72.787 flat angles C4'-P-C4' energy: -76.325 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -58.843 Dist. restrs. and SS energy: 24.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -1030.819162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.819162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.840265 (E_RNA) where: Base-Base interactions energy: -734.432 where: short stacking energy: -297.851 Base-Backbone interact. energy: 0.503 local terms energy: -305.911085 where: bonds (distance) C4'-P energy: -58.846 bonds (distance) P-C4' energy: -61.692 flat angles C4'-P-C4' energy: -72.194 flat angles P-C4'-P energy: -37.431 tors. eta vs tors. theta energy: -75.748 Dist. restrs. and SS energy: 9.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -926.552973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.552973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.116623 (E_RNA) where: Base-Base interactions energy: -653.495 where: short stacking energy: -270.953 Base-Backbone interact. energy: -0.639 local terms energy: -291.983256 where: bonds (distance) C4'-P energy: -61.113 bonds (distance) P-C4' energy: -56.938 flat angles C4'-P-C4' energy: -73.067 flat angles P-C4'-P energy: -44.653 tors. eta vs tors. theta energy: -56.212 Dist. restrs. and SS energy: 19.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -848.946474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.946474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.938526 (E_RNA) where: Base-Base interactions energy: -581.602 where: short stacking energy: -245.528 Base-Backbone interact. energy: 1.571 local terms energy: -282.906837 where: bonds (distance) C4'-P energy: -59.053 bonds (distance) P-C4' energy: -69.949 flat angles C4'-P-C4' energy: -62.164 flat angles P-C4'-P energy: -39.866 tors. eta vs tors. theta energy: -51.874 Dist. restrs. and SS energy: 13.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -814.427946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.427946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.986487 (E_RNA) where: Base-Base interactions energy: -569.811 where: short stacking energy: -223.107 Base-Backbone interact. energy: -0.410 local terms energy: -259.766111 where: bonds (distance) C4'-P energy: -54.187 bonds (distance) P-C4' energy: -62.833 flat angles C4'-P-C4' energy: -55.455 flat angles P-C4'-P energy: -42.333 tors. eta vs tors. theta energy: -44.958 Dist. restrs. and SS energy: 15.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -827.766630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.766630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.587733 (E_RNA) where: Base-Base interactions energy: -568.098 where: short stacking energy: -222.030 Base-Backbone interact. energy: 4.593 local terms energy: -269.082482 where: bonds (distance) C4'-P energy: -45.326 bonds (distance) P-C4' energy: -66.785 flat angles C4'-P-C4' energy: -73.003 flat angles P-C4'-P energy: -44.436 tors. eta vs tors. theta energy: -39.533 Dist. restrs. and SS energy: 4.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -630.141044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.141044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.039128 (E_RNA) where: Base-Base interactions energy: -447.130 where: short stacking energy: -172.356 Base-Backbone interact. energy: -0.657 local terms energy: -209.251947 where: bonds (distance) C4'-P energy: -45.141 bonds (distance) P-C4' energy: -64.912 flat angles C4'-P-C4' energy: -49.797 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -24.081 Dist. restrs. and SS energy: 26.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -1136.494527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.494527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.979163 (E_RNA) where: Base-Base interactions energy: -794.090 where: short stacking energy: -326.316 Base-Backbone interact. energy: -1.928 local terms energy: -350.960885 where: bonds (distance) C4'-P energy: -75.975 bonds (distance) P-C4' energy: -74.235 flat angles C4'-P-C4' energy: -75.473 flat angles P-C4'-P energy: -54.328 tors. eta vs tors. theta energy: -70.950 Dist. restrs. and SS energy: 10.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -1089.513491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.513491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.056730 (E_RNA) where: Base-Base interactions energy: -756.160 where: short stacking energy: -324.620 Base-Backbone interact. energy: 0.339 local terms energy: -348.235366 where: bonds (distance) C4'-P energy: -60.722 bonds (distance) P-C4' energy: -82.621 flat angles C4'-P-C4' energy: -73.002 flat angles P-C4'-P energy: -54.855 tors. eta vs tors. theta energy: -77.035 Dist. restrs. and SS energy: 14.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -989.261739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.261739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.184832 (E_RNA) where: Base-Base interactions energy: -731.407 where: short stacking energy: -288.893 Base-Backbone interact. energy: -0.281 local terms energy: -297.496311 where: bonds (distance) C4'-P energy: -71.043 bonds (distance) P-C4' energy: -66.713 flat angles C4'-P-C4' energy: -68.839 flat angles P-C4'-P energy: -38.344 tors. eta vs tors. theta energy: -52.556 Dist. restrs. and SS energy: 39.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -1118.124610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.124610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.422167 (E_RNA) where: Base-Base interactions energy: -786.824 where: short stacking energy: -310.489 Base-Backbone interact. energy: 0.303 local terms energy: -338.901542 where: bonds (distance) C4'-P energy: -61.783 bonds (distance) P-C4' energy: -74.106 flat angles C4'-P-C4' energy: -70.366 flat angles P-C4'-P energy: -50.208 tors. eta vs tors. theta energy: -82.438 Dist. restrs. and SS energy: 7.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -878.682784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.682784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.532522 (E_RNA) where: Base-Base interactions energy: -589.380 where: short stacking energy: -251.979 Base-Backbone interact. energy: 0.944 local terms energy: -311.096433 where: bonds (distance) C4'-P energy: -62.154 bonds (distance) P-C4' energy: -69.727 flat angles C4'-P-C4' energy: -75.039 flat angles P-C4'-P energy: -45.268 tors. eta vs tors. theta energy: -58.909 Dist. restrs. and SS energy: 20.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -1006.711590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.711590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.328581 (E_RNA) where: Base-Base interactions energy: -707.261 where: short stacking energy: -293.827 Base-Backbone interact. energy: -0.557 local terms energy: -309.509895 where: bonds (distance) C4'-P energy: -48.462 bonds (distance) P-C4' energy: -56.749 flat angles C4'-P-C4' energy: -80.985 flat angles P-C4'-P energy: -50.479 tors. eta vs tors. theta energy: -72.835 Dist. restrs. and SS energy: 10.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -953.038578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.038578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.653561 (E_RNA) where: Base-Base interactions energy: -672.956 where: short stacking energy: -274.491 Base-Backbone interact. energy: -1.093 local terms energy: -298.604778 where: bonds (distance) C4'-P energy: -72.303 bonds (distance) P-C4' energy: -60.167 flat angles C4'-P-C4' energy: -69.975 flat angles P-C4'-P energy: -34.338 tors. eta vs tors. theta energy: -61.822 Dist. restrs. and SS energy: 19.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -958.121864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.121864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.172751 (E_RNA) where: Base-Base interactions energy: -681.048 where: short stacking energy: -279.308 Base-Backbone interact. energy: -0.986 local terms energy: -282.138851 where: bonds (distance) C4'-P energy: -64.229 bonds (distance) P-C4' energy: -57.306 flat angles C4'-P-C4' energy: -62.365 flat angles P-C4'-P energy: -37.500 tors. eta vs tors. theta energy: -60.739 Dist. restrs. and SS energy: 6.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -779.885258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.885258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.744341 (E_RNA) where: Base-Base interactions energy: -523.267 where: short stacking energy: -211.737 Base-Backbone interact. energy: 0.231 local terms energy: -263.709073 where: bonds (distance) C4'-P energy: -48.449 bonds (distance) P-C4' energy: -61.546 flat angles C4'-P-C4' energy: -67.200 flat angles P-C4'-P energy: -47.975 tors. eta vs tors. theta energy: -38.538 Dist. restrs. and SS energy: 6.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -745.124748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.124748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.136805 (E_RNA) where: Base-Base interactions energy: -552.701 where: short stacking energy: -215.929 Base-Backbone interact. energy: -1.824 local terms energy: -213.611292 where: bonds (distance) C4'-P energy: -61.743 bonds (distance) P-C4' energy: -39.217 flat angles C4'-P-C4' energy: -54.332 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -44.122 Dist. restrs. and SS energy: 23.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -1163.306588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.306588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.687848 (E_RNA) where: Base-Base interactions energy: -811.275 where: short stacking energy: -320.841 Base-Backbone interact. energy: -2.649 local terms energy: -361.763519 where: bonds (distance) C4'-P energy: -72.808 bonds (distance) P-C4' energy: -78.392 flat angles C4'-P-C4' energy: -87.620 flat angles P-C4'-P energy: -47.398 tors. eta vs tors. theta energy: -75.545 Dist. restrs. and SS energy: 12.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -1065.627589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.627589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.489466 (E_RNA) where: Base-Base interactions energy: -724.167 where: short stacking energy: -324.299 Base-Backbone interact. energy: -1.227 local terms energy: -351.095265 where: bonds (distance) C4'-P energy: -70.541 bonds (distance) P-C4' energy: -79.376 flat angles C4'-P-C4' energy: -74.598 flat angles P-C4'-P energy: -49.497 tors. eta vs tors. theta energy: -77.083 Dist. restrs. and SS energy: 10.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -1194.114249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.114249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.918868 (E_RNA) where: Base-Base interactions energy: -838.194 where: short stacking energy: -371.964 Base-Backbone interact. energy: 0.050 local terms energy: -358.775703 where: bonds (distance) C4'-P energy: -68.518 bonds (distance) P-C4' energy: -63.619 flat angles C4'-P-C4' energy: -83.680 flat angles P-C4'-P energy: -50.581 tors. eta vs tors. theta energy: -92.377 Dist. restrs. and SS energy: 2.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -952.372386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.372386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.056428 (E_RNA) where: Base-Base interactions energy: -691.988 where: short stacking energy: -289.179 Base-Backbone interact. energy: 2.847 local terms energy: -293.915462 where: bonds (distance) C4'-P energy: -66.030 bonds (distance) P-C4' energy: -62.261 flat angles C4'-P-C4' energy: -70.350 flat angles P-C4'-P energy: -37.361 tors. eta vs tors. theta energy: -57.914 Dist. restrs. and SS energy: 30.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -1062.607067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.607067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.689076 (E_RNA) where: Base-Base interactions energy: -729.964 where: short stacking energy: -307.414 Base-Backbone interact. energy: -1.459 local terms energy: -341.266063 where: bonds (distance) C4'-P energy: -73.042 bonds (distance) P-C4' energy: -71.070 flat angles C4'-P-C4' energy: -77.606 flat angles P-C4'-P energy: -49.145 tors. eta vs tors. theta energy: -70.403 Dist. restrs. and SS energy: 10.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -907.303168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.303168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.920606 (E_RNA) where: Base-Base interactions energy: -629.126 where: short stacking energy: -248.852 Base-Backbone interact. energy: 2.618 local terms energy: -296.412631 where: bonds (distance) C4'-P energy: -64.108 bonds (distance) P-C4' energy: -67.164 flat angles C4'-P-C4' energy: -67.134 flat angles P-C4'-P energy: -30.582 tors. eta vs tors. theta energy: -67.425 Dist. restrs. and SS energy: 15.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -984.766257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.766257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.199086 (E_RNA) where: Base-Base interactions energy: -674.956 where: short stacking energy: -257.751 Base-Backbone interact. energy: -0.131 local terms energy: -314.111417 where: bonds (distance) C4'-P energy: -72.500 bonds (distance) P-C4' energy: -74.864 flat angles C4'-P-C4' energy: -71.957 flat angles P-C4'-P energy: -37.115 tors. eta vs tors. theta energy: -57.675 Dist. restrs. and SS energy: 4.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -920.708612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.708612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.976211 (E_RNA) where: Base-Base interactions energy: -663.090 where: short stacking energy: -286.165 Base-Backbone interact. energy: -2.417 local terms energy: -267.469110 where: bonds (distance) C4'-P energy: -61.106 bonds (distance) P-C4' energy: -55.228 flat angles C4'-P-C4' energy: -44.883 flat angles P-C4'-P energy: -39.390 tors. eta vs tors. theta energy: -66.862 Dist. restrs. and SS energy: 12.268 (S_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: -979.342661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.342661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.663638 (E_RNA) where: Base-Base interactions energy: -694.835 where: short stacking energy: -256.996 Base-Backbone interact. energy: -1.362 local terms energy: -287.466091 where: bonds (distance) C4'-P energy: -53.765 bonds (distance) P-C4' energy: -64.779 flat angles C4'-P-C4' energy: -58.555 flat angles P-C4'-P energy: -52.632 tors. eta vs tors. theta energy: -57.735 Dist. restrs. and SS energy: 4.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -798.369815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.369815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.092899 (E_RNA) where: Base-Base interactions energy: -536.090 where: short stacking energy: -239.204 Base-Backbone interact. energy: -1.634 local terms energy: -282.368463 where: bonds (distance) C4'-P energy: -59.822 bonds (distance) P-C4' energy: -64.759 flat angles C4'-P-C4' energy: -55.526 flat angles P-C4'-P energy: -50.480 tors. eta vs tors. theta energy: -51.781 Dist. restrs. and SS energy: 21.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -1167.925144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.925144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.435437 (E_RNA) where: Base-Base interactions energy: -825.748 where: short stacking energy: -331.470 Base-Backbone interact. energy: 1.210 local terms energy: -356.897543 where: bonds (distance) C4'-P energy: -70.671 bonds (distance) P-C4' energy: -80.478 flat angles C4'-P-C4' energy: -76.868 flat angles P-C4'-P energy: -45.412 tors. eta vs tors. theta energy: -83.469 Dist. restrs. and SS energy: 13.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -1218.004926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.004926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.396975 (E_RNA) where: Base-Base interactions energy: -842.866 where: short stacking energy: -350.665 Base-Backbone interact. energy: -1.021 local terms energy: -374.510028 where: bonds (distance) C4'-P energy: -75.562 bonds (distance) P-C4' energy: -81.071 flat angles C4'-P-C4' energy: -80.211 flat angles P-C4'-P energy: -49.444 tors. eta vs tors. theta energy: -88.222 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -1029.018885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.018885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.598820 (E_RNA) where: Base-Base interactions energy: -708.361 where: short stacking energy: -292.019 Base-Backbone interact. energy: -1.300 local terms energy: -327.938214 where: bonds (distance) C4'-P energy: -66.883 bonds (distance) P-C4' energy: -82.552 flat angles C4'-P-C4' energy: -69.705 flat angles P-C4'-P energy: -48.930 tors. eta vs tors. theta energy: -59.868 Dist. restrs. and SS energy: 8.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -1074.667040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.667040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.388850 (E_RNA) where: Base-Base interactions energy: -747.299 where: short stacking energy: -314.934 Base-Backbone interact. energy: -2.437 local terms energy: -338.652996 where: bonds (distance) C4'-P energy: -65.221 bonds (distance) P-C4' energy: -74.333 flat angles C4'-P-C4' energy: -80.084 flat angles P-C4'-P energy: -46.295 tors. eta vs tors. theta energy: -72.719 Dist. restrs. and SS energy: 13.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -958.360283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.360283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.279699 (E_RNA) where: Base-Base interactions energy: -684.329 where: short stacking energy: -284.092 Base-Backbone interact. energy: -4.048 local terms energy: -306.902621 where: bonds (distance) C4'-P energy: -70.219 bonds (distance) P-C4' energy: -63.875 flat angles C4'-P-C4' energy: -61.337 flat angles P-C4'-P energy: -45.486 tors. eta vs tors. theta energy: -65.987 Dist. restrs. and SS energy: 36.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -1045.802834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.802834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.492689 (E_RNA) where: Base-Base interactions energy: -719.064 where: short stacking energy: -296.837 Base-Backbone interact. energy: -2.175 local terms energy: -328.253859 where: bonds (distance) C4'-P energy: -61.294 bonds (distance) P-C4' energy: -69.256 flat angles C4'-P-C4' energy: -71.489 flat angles P-C4'-P energy: -43.800 tors. eta vs tors. theta energy: -82.414 Dist. restrs. and SS energy: 3.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -844.190145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.190145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.591684 (E_RNA) where: Base-Base interactions energy: -586.045 where: short stacking energy: -227.000 Base-Backbone interact. energy: -0.547 local terms energy: -271.999486 where: bonds (distance) C4'-P energy: -47.899 bonds (distance) P-C4' energy: -72.452 flat angles C4'-P-C4' energy: -65.023 flat angles P-C4'-P energy: -35.257 tors. eta vs tors. theta energy: -51.369 Dist. restrs. and SS energy: 14.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -1053.710386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.710386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.822050 (E_RNA) where: Base-Base interactions energy: -737.791 where: short stacking energy: -289.882 Base-Backbone interact. energy: -1.373 local terms energy: -317.658490 where: bonds (distance) C4'-P energy: -54.449 bonds (distance) P-C4' energy: -61.224 flat angles C4'-P-C4' energy: -76.640 flat angles P-C4'-P energy: -47.169 tors. eta vs tors. theta energy: -78.177 Dist. restrs. and SS energy: 3.112 (S_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: 7 Temperature: 1.300000 Total energy: -971.749876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.749876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.942175 (E_RNA) where: Base-Base interactions energy: -711.236 where: short stacking energy: -277.607 Base-Backbone interact. energy: 0.047 local terms energy: -276.753059 where: bonds (distance) C4'-P energy: -63.778 bonds (distance) P-C4' energy: -53.666 flat angles C4'-P-C4' energy: -65.377 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -67.699 Dist. restrs. and SS energy: 16.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -840.599770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.599770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.163793 (E_RNA) where: Base-Base interactions energy: -588.979 where: short stacking energy: -227.618 Base-Backbone interact. energy: -1.260 local terms energy: -260.924407 where: bonds (distance) C4'-P energy: -47.676 bonds (distance) P-C4' energy: -56.774 flat angles C4'-P-C4' energy: -68.401 flat angles P-C4'-P energy: -42.029 tors. eta vs tors. theta energy: -46.044 Dist. restrs. and SS energy: 10.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -1246.387834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.387834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.681985 (E_RNA) where: Base-Base interactions energy: -873.096 where: short stacking energy: -362.408 Base-Backbone interact. energy: 0.595 local terms energy: -375.181059 where: bonds (distance) C4'-P energy: -67.755 bonds (distance) P-C4' energy: -77.485 flat angles C4'-P-C4' energy: -78.695 flat angles P-C4'-P energy: -58.465 tors. eta vs tors. theta energy: -92.780 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -1169.266039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.266039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.241192 (E_RNA) where: Base-Base interactions energy: -812.453 where: short stacking energy: -304.982 Base-Backbone interact. energy: -2.491 local terms energy: -366.297336 where: bonds (distance) C4'-P energy: -76.319 bonds (distance) P-C4' energy: -77.208 flat angles C4'-P-C4' energy: -78.174 flat angles P-C4'-P energy: -45.856 tors. eta vs tors. theta energy: -88.740 Dist. restrs. and SS energy: 11.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -1124.699673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.699673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.410717 (E_RNA) where: Base-Base interactions energy: -759.934 where: short stacking energy: -345.078 Base-Backbone interact. energy: -0.963 local terms energy: -376.512912 where: bonds (distance) C4'-P energy: -78.831 bonds (distance) P-C4' energy: -78.025 flat angles C4'-P-C4' energy: -77.796 flat angles P-C4'-P energy: -56.814 tors. eta vs tors. theta energy: -85.047 Dist. restrs. and SS energy: 12.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -1022.134558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.134558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.562993 (E_RNA) where: Base-Base interactions energy: -696.919 where: short stacking energy: -287.087 Base-Backbone interact. energy: -1.656 local terms energy: -333.987540 where: bonds (distance) C4'-P energy: -66.860 bonds (distance) P-C4' energy: -68.203 flat angles C4'-P-C4' energy: -82.074 flat angles P-C4'-P energy: -43.844 tors. eta vs tors. theta energy: -73.006 Dist. restrs. and SS energy: 10.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -1110.600243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.600243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.685316 (E_RNA) where: Base-Base interactions energy: -766.146 where: short stacking energy: -329.076 Base-Backbone interact. energy: -0.573 local terms energy: -345.966208 where: bonds (distance) C4'-P energy: -70.401 bonds (distance) P-C4' energy: -80.204 flat angles C4'-P-C4' energy: -74.362 flat angles P-C4'-P energy: -46.438 tors. eta vs tors. theta energy: -74.561 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -974.958941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.958941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.549065 (E_RNA) where: Base-Base interactions energy: -690.000 where: short stacking energy: -293.421 Base-Backbone interact. energy: -2.205 local terms energy: -306.343703 where: bonds (distance) C4'-P energy: -53.989 bonds (distance) P-C4' energy: -73.073 flat angles C4'-P-C4' energy: -69.064 flat angles P-C4'-P energy: -41.358 tors. eta vs tors. theta energy: -68.860 Dist. restrs. and SS energy: 23.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -1053.868661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.868661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.794460 (E_RNA) where: Base-Base interactions energy: -726.250 where: short stacking energy: -291.148 Base-Backbone interact. energy: -1.273 local terms energy: -328.272308 where: bonds (distance) C4'-P energy: -80.808 bonds (distance) P-C4' energy: -51.566 flat angles C4'-P-C4' energy: -73.550 flat angles P-C4'-P energy: -46.247 tors. eta vs tors. theta energy: -76.101 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -888.050579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.050579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.802157 (E_RNA) where: Base-Base interactions energy: -605.700 where: short stacking energy: -243.491 Base-Backbone interact. energy: 2.245 local terms energy: -287.347390 where: bonds (distance) C4'-P energy: -60.480 bonds (distance) P-C4' energy: -69.669 flat angles C4'-P-C4' energy: -58.834 flat angles P-C4'-P energy: -44.780 tors. eta vs tors. theta energy: -53.585 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -949.219044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.219044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.728228 (E_RNA) where: Base-Base interactions energy: -664.086 where: short stacking energy: -266.688 Base-Backbone interact. energy: -0.367 local terms energy: -299.274774 where: bonds (distance) C4'-P energy: -59.021 bonds (distance) P-C4' energy: -71.756 flat angles C4'-P-C4' energy: -62.620 flat angles P-C4'-P energy: -37.436 tors. eta vs tors. theta energy: -68.441 Dist. restrs. and SS energy: 14.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -861.359024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.359024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.820207 (E_RNA) where: Base-Base interactions energy: -617.169 where: short stacking energy: -250.212 Base-Backbone interact. energy: -0.223 local terms energy: -251.428622 where: bonds (distance) C4'-P energy: -58.762 bonds (distance) P-C4' energy: -54.064 flat angles C4'-P-C4' energy: -54.671 flat angles P-C4'-P energy: -31.505 tors. eta vs tors. theta energy: -52.427 Dist. restrs. and SS energy: 7.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -1257.064814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.064814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.491226 (E_RNA) where: Base-Base interactions energy: -882.143 where: short stacking energy: -365.760 Base-Backbone interact. energy: -1.158 local terms energy: -374.190229 where: bonds (distance) C4'-P energy: -73.440 bonds (distance) P-C4' energy: -79.467 flat angles C4'-P-C4' energy: -82.182 flat angles P-C4'-P energy: -49.153 tors. eta vs tors. theta energy: -89.949 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -1175.844567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.844567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.731197 (E_RNA) where: Base-Base interactions energy: -851.336 where: short stacking energy: -346.730 Base-Backbone interact. energy: -0.268 local terms energy: -337.126893 where: bonds (distance) C4'-P energy: -68.778 bonds (distance) P-C4' energy: -69.416 flat angles C4'-P-C4' energy: -73.458 flat angles P-C4'-P energy: -43.156 tors. eta vs tors. theta energy: -82.319 Dist. restrs. and SS energy: 12.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -1141.092062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.092062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.802080 (E_RNA) where: Base-Base interactions energy: -805.604 where: short stacking energy: -343.562 Base-Backbone interact. energy: 0.204 local terms energy: -348.402616 where: bonds (distance) C4'-P energy: -62.754 bonds (distance) P-C4' energy: -71.147 flat angles C4'-P-C4' energy: -79.969 flat angles P-C4'-P energy: -57.878 tors. eta vs tors. theta energy: -76.654 Dist. restrs. and SS energy: 12.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -1168.115481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.115481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.324832 (E_RNA) where: Base-Base interactions energy: -815.141 where: short stacking energy: -339.776 Base-Backbone interact. energy: 1.242 local terms energy: -355.425449 where: bonds (distance) C4'-P energy: -62.377 bonds (distance) P-C4' energy: -71.275 flat angles C4'-P-C4' energy: -86.256 flat angles P-C4'-P energy: -45.612 tors. eta vs tors. theta energy: -89.906 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -999.719936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.719936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.305029 (E_RNA) where: Base-Base interactions energy: -701.684 where: short stacking energy: -282.371 Base-Backbone interact. energy: -0.055 local terms energy: -310.565990 where: bonds (distance) C4'-P energy: -60.843 bonds (distance) P-C4' energy: -71.263 flat angles C4'-P-C4' energy: -65.841 flat angles P-C4'-P energy: -40.930 tors. eta vs tors. theta energy: -71.688 Dist. restrs. and SS energy: 12.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -1148.434727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.434727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.668666 (E_RNA) where: Base-Base interactions energy: -804.060 where: short stacking energy: -329.155 Base-Backbone interact. energy: -0.838 local terms energy: -344.770730 where: bonds (distance) C4'-P energy: -66.804 bonds (distance) P-C4' energy: -60.818 flat angles C4'-P-C4' energy: -73.972 flat angles P-C4'-P energy: -51.945 tors. eta vs tors. theta energy: -91.231 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -959.462126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.462126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.311826 (E_RNA) where: Base-Base interactions energy: -678.476 where: short stacking energy: -257.656 Base-Backbone interact. energy: 0.048 local terms energy: -300.884470 where: bonds (distance) C4'-P energy: -51.904 bonds (distance) P-C4' energy: -67.452 flat angles C4'-P-C4' energy: -67.129 flat angles P-C4'-P energy: -40.415 tors. eta vs tors. theta energy: -73.985 Dist. restrs. and SS energy: 19.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -1054.467203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.467203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.357362 (E_RNA) where: Base-Base interactions energy: -762.042 where: short stacking energy: -307.054 Base-Backbone interact. energy: -1.513 local terms energy: -302.801795 where: bonds (distance) C4'-P energy: -66.884 bonds (distance) P-C4' energy: -64.305 flat angles C4'-P-C4' energy: -56.103 flat angles P-C4'-P energy: -33.751 tors. eta vs tors. theta energy: -81.759 Dist. restrs. and SS energy: 11.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -942.327382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.327382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.207510 (E_RNA) where: Base-Base interactions energy: -666.405 where: short stacking energy: -281.022 Base-Backbone interact. energy: 0.048 local terms energy: -286.850769 where: bonds (distance) C4'-P energy: -61.355 bonds (distance) P-C4' energy: -70.331 flat angles C4'-P-C4' energy: -58.436 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -70.482 Dist. restrs. and SS energy: 10.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -847.459075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.459075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.746280 (E_RNA) where: Base-Base interactions energy: -601.984 where: short stacking energy: -247.111 Base-Backbone interact. energy: -0.093 local terms energy: -262.668865 where: bonds (distance) C4'-P energy: -44.658 bonds (distance) P-C4' energy: -59.000 flat angles C4'-P-C4' energy: -57.197 flat angles P-C4'-P energy: -43.830 tors. eta vs tors. theta energy: -57.984 Dist. restrs. and SS energy: 17.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -1288.999553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.999553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.880526 (E_RNA) where: Base-Base interactions energy: -915.539 where: short stacking energy: -359.595 Base-Backbone interact. energy: -2.683 local terms energy: -372.658182 where: bonds (distance) C4'-P energy: -71.000 bonds (distance) P-C4' energy: -73.981 flat angles C4'-P-C4' energy: -89.579 flat angles P-C4'-P energy: -46.685 tors. eta vs tors. theta energy: -91.414 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -1177.825848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.825848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.230094 (E_RNA) where: Base-Base interactions energy: -840.334 where: short stacking energy: -334.376 Base-Backbone interact. energy: 2.218 local terms energy: -352.114018 where: bonds (distance) C4'-P energy: -69.499 bonds (distance) P-C4' energy: -73.166 flat angles C4'-P-C4' energy: -82.961 flat angles P-C4'-P energy: -44.588 tors. eta vs tors. theta energy: -81.900 Dist. restrs. and SS energy: 12.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -1186.864381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.864381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.742397 (E_RNA) where: Base-Base interactions energy: -836.568 where: short stacking energy: -349.990 Base-Backbone interact. energy: 0.340 local terms energy: -352.514674 where: bonds (distance) C4'-P energy: -69.152 bonds (distance) P-C4' energy: -65.960 flat angles C4'-P-C4' energy: -72.736 flat angles P-C4'-P energy: -54.883 tors. eta vs tors. theta energy: -89.784 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -1127.482303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.482303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.054935 (E_RNA) where: Base-Base interactions energy: -776.753 where: short stacking energy: -349.361 Base-Backbone interact. energy: 1.550 local terms energy: -362.851581 where: bonds (distance) C4'-P energy: -62.087 bonds (distance) P-C4' energy: -77.609 flat angles C4'-P-C4' energy: -86.963 flat angles P-C4'-P energy: -49.588 tors. eta vs tors. theta energy: -86.606 Dist. restrs. and SS energy: 10.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -1126.009449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.009449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.319352 (E_RNA) where: Base-Base interactions energy: -777.430 where: short stacking energy: -336.613 Base-Backbone interact. energy: -0.425 local terms energy: -349.463674 where: bonds (distance) C4'-P energy: -63.335 bonds (distance) P-C4' energy: -67.270 flat angles C4'-P-C4' energy: -84.838 flat angles P-C4'-P energy: -46.733 tors. eta vs tors. theta energy: -87.288 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -961.380674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.380674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.031454 (E_RNA) where: Base-Base interactions energy: -657.249 where: short stacking energy: -251.555 Base-Backbone interact. energy: -1.492 local terms energy: -312.290403 where: bonds (distance) C4'-P energy: -66.419 bonds (distance) P-C4' energy: -71.152 flat angles C4'-P-C4' energy: -78.155 flat angles P-C4'-P energy: -42.877 tors. eta vs tors. theta energy: -53.687 Dist. restrs. and SS energy: 9.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -1095.816889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.816889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.818275 (E_RNA) where: Base-Base interactions energy: -789.634 where: short stacking energy: -316.443 Base-Backbone interact. energy: 0.173 local terms energy: -316.357063 where: bonds (distance) C4'-P energy: -50.993 bonds (distance) P-C4' energy: -72.259 flat angles C4'-P-C4' energy: -63.538 flat angles P-C4'-P energy: -47.020 tors. eta vs tors. theta energy: -82.547 Dist. restrs. and SS energy: 10.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -965.326718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.326718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.832415 (E_RNA) where: Base-Base interactions energy: -679.447 where: short stacking energy: -267.566 Base-Backbone interact. energy: -0.677 local terms energy: -295.707931 where: bonds (distance) C4'-P energy: -60.661 bonds (distance) P-C4' energy: -68.893 flat angles C4'-P-C4' energy: -67.816 flat angles P-C4'-P energy: -40.847 tors. eta vs tors. theta energy: -57.491 Dist. restrs. and SS energy: 10.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -955.901775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.901775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.579320 (E_RNA) where: Base-Base interactions energy: -680.558 where: short stacking energy: -275.760 Base-Backbone interact. energy: -2.144 local terms energy: -282.877851 where: bonds (distance) C4'-P energy: -62.675 bonds (distance) P-C4' energy: -57.307 flat angles C4'-P-C4' energy: -70.460 flat angles P-C4'-P energy: -32.757 tors. eta vs tors. theta energy: -59.679 Dist. restrs. and SS energy: 9.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -919.227781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.227781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.436036 (E_RNA) where: Base-Base interactions energy: -654.872 where: short stacking energy: -261.443 Base-Backbone interact. energy: -1.322 local terms energy: -265.241373 where: bonds (distance) C4'-P energy: -53.351 bonds (distance) P-C4' energy: -37.858 flat angles C4'-P-C4' energy: -71.918 flat angles P-C4'-P energy: -53.446 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -1277.804439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.804439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.295318 (E_RNA) where: Base-Base interactions energy: -891.125 where: short stacking energy: -375.586 Base-Backbone interact. energy: -1.054 local terms energy: -389.116815 where: bonds (distance) C4'-P energy: -77.775 bonds (distance) P-C4' energy: -78.295 flat angles C4'-P-C4' energy: -90.977 flat angles P-C4'-P energy: -48.625 tors. eta vs tors. theta energy: -93.444 Dist. restrs. and SS energy: 3.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -1236.063044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.063044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.505441 (E_RNA) where: Base-Base interactions energy: -863.426 where: short stacking energy: -358.683 Base-Backbone interact. energy: -0.235 local terms energy: -374.844957 where: bonds (distance) C4'-P energy: -69.466 bonds (distance) P-C4' energy: -80.546 flat angles C4'-P-C4' energy: -79.421 flat angles P-C4'-P energy: -54.311 tors. eta vs tors. theta energy: -91.101 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -1157.844863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.844863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.060671 (E_RNA) where: Base-Base interactions energy: -840.720 where: short stacking energy: -335.372 Base-Backbone interact. energy: 0.465 local terms energy: -331.805894 where: bonds (distance) C4'-P energy: -55.650 bonds (distance) P-C4' energy: -76.501 flat angles C4'-P-C4' energy: -73.853 flat angles P-C4'-P energy: -43.008 tors. eta vs tors. theta energy: -82.794 Dist. restrs. and SS energy: 14.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -1195.568358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.568358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.179525 (E_RNA) where: Base-Base interactions energy: -855.074 where: short stacking energy: -338.176 Base-Backbone interact. energy: -0.128 local terms energy: -340.977424 where: bonds (distance) C4'-P energy: -71.566 bonds (distance) P-C4' energy: -60.790 flat angles C4'-P-C4' energy: -77.887 flat angles P-C4'-P energy: -52.449 tors. eta vs tors. theta energy: -78.286 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -1088.638298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.638298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.361386 (E_RNA) where: Base-Base interactions energy: -761.800 where: short stacking energy: -298.957 Base-Backbone interact. energy: 0.957 local terms energy: -336.518126 where: bonds (distance) C4'-P energy: -71.513 bonds (distance) P-C4' energy: -67.512 flat angles C4'-P-C4' energy: -80.346 flat angles P-C4'-P energy: -46.804 tors. eta vs tors. theta energy: -70.344 Dist. restrs. and SS energy: 8.723 (S_DIST_RNA) chem. 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: -1129.310175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.310175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.303649 (E_RNA) where: Base-Base interactions energy: -821.559 where: short stacking energy: -331.221 Base-Backbone interact. energy: -1.452 local terms energy: -312.292483 where: bonds (distance) C4'-P energy: -61.250 bonds (distance) P-C4' energy: -65.083 flat angles C4'-P-C4' energy: -63.178 flat angles P-C4'-P energy: -47.460 tors. eta vs tors. theta energy: -75.322 Dist. restrs. and SS energy: 5.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -953.058891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.058891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.679952 (E_RNA) where: Base-Base interactions energy: -652.857 where: short stacking energy: -248.869 Base-Backbone interact. energy: -0.121 local terms energy: -307.701277 where: bonds (distance) C4'-P energy: -58.063 bonds (distance) P-C4' energy: -66.620 flat angles C4'-P-C4' energy: -79.070 flat angles P-C4'-P energy: -45.041 tors. eta vs tors. theta energy: -58.907 Dist. restrs. and SS energy: 7.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -993.194044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.194044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.120709 (E_RNA) where: Base-Base interactions energy: -702.786 where: short stacking energy: -282.322 Base-Backbone interact. energy: -1.372 local terms energy: -290.961848 where: bonds (distance) C4'-P energy: -60.935 bonds (distance) P-C4' energy: -63.936 flat angles C4'-P-C4' energy: -60.844 flat angles P-C4'-P energy: -39.631 tors. eta vs tors. theta energy: -65.615 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -892.224508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.224508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.050087 (E_RNA) where: Base-Base interactions energy: -640.471 where: short stacking energy: -240.812 Base-Backbone interact. energy: 2.024 local terms energy: -268.603390 where: bonds (distance) C4'-P energy: -51.683 bonds (distance) P-C4' energy: -60.994 flat angles C4'-P-C4' energy: -69.256 flat angles P-C4'-P energy: -42.073 tors. eta vs tors. theta energy: -44.597 Dist. restrs. and SS energy: 14.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -963.739990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.739990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.568132 (E_RNA) where: Base-Base interactions energy: -668.614 where: short stacking energy: -267.212 Base-Backbone interact. energy: 2.422 local terms energy: -300.376527 where: bonds (distance) C4'-P energy: -68.389 bonds (distance) P-C4' energy: -61.789 flat angles C4'-P-C4' energy: -64.450 flat angles P-C4'-P energy: -37.665 tors. eta vs tors. theta energy: -68.083 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -1279.104343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.104343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.138807 (E_RNA) where: Base-Base interactions energy: -883.752 where: short stacking energy: -355.281 Base-Backbone interact. energy: -1.855 local terms energy: -394.532074 where: bonds (distance) C4'-P energy: -71.513 bonds (distance) P-C4' energy: -80.838 flat angles C4'-P-C4' energy: -85.065 flat angles P-C4'-P energy: -57.889 tors. eta vs tors. theta energy: -99.227 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -1255.654921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.654921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.056447 (E_RNA) where: Base-Base interactions energy: -883.382 where: short stacking energy: -356.750 Base-Backbone interact. energy: -3.484 local terms energy: -370.190606 where: bonds (distance) C4'-P energy: -75.758 bonds (distance) P-C4' energy: -76.919 flat angles C4'-P-C4' energy: -81.212 flat angles P-C4'-P energy: -45.399 tors. eta vs tors. theta energy: -90.904 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -1251.231837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.231837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.119034 (E_RNA) where: Base-Base interactions energy: -876.231 where: short stacking energy: -366.234 Base-Backbone interact. energy: -1.211 local terms energy: -374.677105 where: bonds (distance) C4'-P energy: -75.308 bonds (distance) P-C4' energy: -79.291 flat angles C4'-P-C4' energy: -79.007 flat angles P-C4'-P energy: -55.640 tors. eta vs tors. theta energy: -85.431 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -1125.207600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.207600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.840968 (E_RNA) where: Base-Base interactions energy: -815.854 where: short stacking energy: -327.285 Base-Backbone interact. energy: -2.169 local terms energy: -315.818431 where: bonds (distance) C4'-P energy: -63.395 bonds (distance) P-C4' energy: -65.127 flat angles C4'-P-C4' energy: -62.870 flat angles P-C4'-P energy: -50.284 tors. eta vs tors. theta energy: -74.142 Dist. restrs. and SS energy: 8.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -1083.123647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.123647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.540357 (E_RNA) where: Base-Base interactions energy: -754.894 where: short stacking energy: -315.750 Base-Backbone interact. energy: -2.321 local terms energy: -337.325246 where: bonds (distance) C4'-P energy: -69.682 bonds (distance) P-C4' energy: -72.853 flat angles C4'-P-C4' energy: -76.704 flat angles P-C4'-P energy: -41.891 tors. eta vs tors. theta energy: -76.196 Dist. restrs. and SS energy: 11.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -1135.980080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.980080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.794608 (E_RNA) where: Base-Base interactions energy: -813.011 where: short stacking energy: -343.917 Base-Backbone interact. energy: -0.746 local terms energy: -330.037242 where: bonds (distance) C4'-P energy: -60.289 bonds (distance) P-C4' energy: -62.068 flat angles C4'-P-C4' energy: -80.258 flat angles P-C4'-P energy: -44.935 tors. eta vs tors. theta energy: -82.488 Dist. restrs. and SS energy: 7.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -1028.131628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.131628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.428229 (E_RNA) where: Base-Base interactions energy: -728.280 where: short stacking energy: -302.341 Base-Backbone interact. energy: -1.100 local terms energy: -302.048359 where: bonds (distance) C4'-P energy: -61.987 bonds (distance) P-C4' energy: -60.468 flat angles C4'-P-C4' energy: -72.350 flat angles P-C4'-P energy: -43.246 tors. eta vs tors. theta energy: -63.998 Dist. restrs. and SS energy: 3.297 (S_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: 12 Temperature: 1.250000 Total energy: -946.459112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.459112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.646905 (E_RNA) where: Base-Base interactions energy: -657.598 where: short stacking energy: -267.049 Base-Backbone interact. energy: 0.910 local terms energy: -301.959434 where: bonds (distance) C4'-P energy: -57.544 bonds (distance) P-C4' energy: -64.526 flat angles C4'-P-C4' energy: -77.671 flat angles P-C4'-P energy: -36.457 tors. eta vs tors. theta energy: -65.760 Dist. restrs. and SS energy: 12.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -1018.326542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.326542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.753035 (E_RNA) where: Base-Base interactions energy: -745.405 where: short stacking energy: -287.181 Base-Backbone interact. energy: -0.481 local terms energy: -276.866920 where: bonds (distance) C4'-P energy: -44.962 bonds (distance) P-C4' energy: -57.748 flat angles C4'-P-C4' energy: -76.938 flat angles P-C4'-P energy: -39.021 tors. eta vs tors. theta energy: -58.197 Dist. restrs. and SS energy: 4.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -834.239203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.239203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.114820 (E_RNA) where: Base-Base interactions energy: -564.101 where: short stacking energy: -205.214 Base-Backbone interact. energy: -2.462 local terms energy: -277.551317 where: bonds (distance) C4'-P energy: -55.988 bonds (distance) P-C4' energy: -59.071 flat angles C4'-P-C4' energy: -74.943 flat angles P-C4'-P energy: -46.438 tors. eta vs tors. theta energy: -41.112 Dist. restrs. and SS energy: 9.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -1281.062534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.062534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.429401 (E_RNA) where: Base-Base interactions energy: -883.689 where: short stacking energy: -379.333 Base-Backbone interact. energy: -2.463 local terms energy: -396.276940 where: bonds (distance) C4'-P energy: -77.251 bonds (distance) P-C4' energy: -76.553 flat angles C4'-P-C4' energy: -86.063 flat angles P-C4'-P energy: -51.702 tors. eta vs tors. theta energy: -104.707 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -1266.142253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.142253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.631686 (E_RNA) where: Base-Base interactions energy: -902.780 where: short stacking energy: -358.457 Base-Backbone interact. energy: 0.359 local terms energy: -365.210925 where: bonds (distance) C4'-P energy: -68.316 bonds (distance) P-C4' energy: -79.089 flat angles C4'-P-C4' energy: -79.206 flat angles P-C4'-P energy: -46.361 tors. eta vs tors. theta energy: -92.239 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -1248.269546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.269546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.237252 (E_RNA) where: Base-Base interactions energy: -908.404 where: short stacking energy: -375.894 Base-Backbone interact. energy: 2.122 local terms energy: -342.955753 where: bonds (distance) C4'-P energy: -65.414 bonds (distance) P-C4' energy: -68.907 flat angles C4'-P-C4' energy: -55.817 flat angles P-C4'-P energy: -62.510 tors. eta vs tors. theta energy: -90.307 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -1138.444467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.444467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.210166 (E_RNA) where: Base-Base interactions energy: -819.362 where: short stacking energy: -321.587 Base-Backbone interact. energy: -2.329 local terms energy: -324.519419 where: bonds (distance) C4'-P energy: -62.158 bonds (distance) P-C4' energy: -70.520 flat angles C4'-P-C4' energy: -67.869 flat angles P-C4'-P energy: -44.299 tors. eta vs tors. theta energy: -79.673 Dist. restrs. and SS energy: 7.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -1078.084396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.084396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.901028 (E_RNA) where: Base-Base interactions energy: -753.466 where: short stacking energy: -308.318 Base-Backbone interact. energy: -1.475 local terms energy: -332.960354 where: bonds (distance) C4'-P energy: -61.222 bonds (distance) P-C4' energy: -63.456 flat angles C4'-P-C4' energy: -75.462 flat angles P-C4'-P energy: -43.021 tors. eta vs tors. theta energy: -89.800 Dist. restrs. and SS energy: 9.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -1157.340553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.340553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.919052 (E_RNA) where: Base-Base interactions energy: -823.955 where: short stacking energy: -345.935 Base-Backbone interact. energy: -0.636 local terms energy: -340.328376 where: bonds (distance) C4'-P energy: -62.804 bonds (distance) P-C4' energy: -56.950 flat angles C4'-P-C4' energy: -82.226 flat angles P-C4'-P energy: -53.357 tors. eta vs tors. theta energy: -84.992 Dist. restrs. and SS energy: 7.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -1039.172661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.172661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.317623 (E_RNA) where: Base-Base interactions energy: -743.615 where: short stacking energy: -286.273 Base-Backbone interact. energy: -0.173 local terms energy: -298.529595 where: bonds (distance) C4'-P energy: -61.043 bonds (distance) P-C4' energy: -58.518 flat angles C4'-P-C4' energy: -74.034 flat angles P-C4'-P energy: -42.134 tors. eta vs tors. theta energy: -62.801 Dist. restrs. and SS energy: 3.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -1069.604594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.604594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.779194 (E_RNA) where: Base-Base interactions energy: -767.387 where: short stacking energy: -302.342 Base-Backbone interact. energy: -1.718 local terms energy: -301.673619 where: bonds (distance) C4'-P energy: -54.662 bonds (distance) P-C4' energy: -58.876 flat angles C4'-P-C4' energy: -66.700 flat angles P-C4'-P energy: -44.138 tors. eta vs tors. theta energy: -77.298 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -894.526472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.526472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.544363 (E_RNA) where: Base-Base interactions energy: -647.467 where: short stacking energy: -251.113 Base-Backbone interact. energy: 1.480 local terms energy: -266.558353 where: bonds (distance) C4'-P energy: -51.867 bonds (distance) P-C4' energy: -52.720 flat angles C4'-P-C4' energy: -69.898 flat angles P-C4'-P energy: -42.341 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 18.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -871.950969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.950969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.545036 (E_RNA) where: Base-Base interactions energy: -623.244 where: short stacking energy: -249.299 Base-Backbone interact. energy: 6.545 local terms energy: -274.845468 where: bonds (distance) C4'-P energy: -54.747 bonds (distance) P-C4' energy: -60.551 flat angles C4'-P-C4' energy: -63.311 flat angles P-C4'-P energy: -35.955 tors. eta vs tors. theta energy: -60.281 Dist. restrs. and SS energy: 19.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -1292.816102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.816102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.972828 (E_RNA) where: Base-Base interactions energy: -900.822 where: short stacking energy: -380.653 Base-Backbone interact. energy: -1.867 local terms energy: -391.283833 where: bonds (distance) C4'-P energy: -72.991 bonds (distance) P-C4' energy: -70.582 flat angles C4'-P-C4' energy: -84.837 flat angles P-C4'-P energy: -58.403 tors. eta vs tors. theta energy: -104.471 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -1281.916186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.916186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.375834 (E_RNA) where: Base-Base interactions energy: -908.543 where: short stacking energy: -383.289 Base-Backbone interact. energy: -1.215 local terms energy: -372.617353 where: bonds (distance) C4'-P energy: -69.216 bonds (distance) P-C4' energy: -65.141 flat angles C4'-P-C4' energy: -87.133 flat angles P-C4'-P energy: -50.444 tors. eta vs tors. theta energy: -100.684 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -1245.974118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.974118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.927747 (E_RNA) where: Base-Base interactions energy: -878.142 where: short stacking energy: -358.702 Base-Backbone interact. energy: 0.763 local terms energy: -369.548657 where: bonds (distance) C4'-P energy: -70.270 bonds (distance) P-C4' energy: -78.630 flat angles C4'-P-C4' energy: -80.274 flat angles P-C4'-P energy: -44.813 tors. eta vs tors. theta energy: -95.561 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -1145.566633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.566633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.399857 (E_RNA) where: Base-Base interactions energy: -804.412 where: short stacking energy: -319.405 Base-Backbone interact. energy: -1.406 local terms energy: -347.581170 where: bonds (distance) C4'-P energy: -71.317 bonds (distance) P-C4' energy: -74.242 flat angles C4'-P-C4' energy: -75.026 flat angles P-C4'-P energy: -51.564 tors. eta vs tors. theta energy: -75.432 Dist. restrs. and SS energy: 7.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -1175.749922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.749922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.404019 (E_RNA) where: Base-Base interactions energy: -831.088 where: short stacking energy: -337.399 Base-Backbone interact. energy: 0.006 local terms energy: -353.321199 where: bonds (distance) C4'-P energy: -66.548 bonds (distance) P-C4' energy: -66.454 flat angles C4'-P-C4' energy: -80.303 flat angles P-C4'-P energy: -51.808 tors. eta vs tors. theta energy: -88.208 Dist. restrs. and SS energy: 8.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -1044.577065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.577065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.531912 (E_RNA) where: Base-Base interactions energy: -745.528 where: short stacking energy: -315.100 Base-Backbone interact. energy: -2.376 local terms energy: -308.628409 where: bonds (distance) C4'-P energy: -52.996 bonds (distance) P-C4' energy: -55.557 flat angles C4'-P-C4' energy: -77.751 flat angles P-C4'-P energy: -47.415 tors. eta vs tors. theta energy: -74.909 Dist. restrs. and SS energy: 11.955 (S_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: 14 Temperature: 1.200000 Total energy: -1099.050890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.050890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.777898 (E_RNA) where: Base-Base interactions energy: -795.987 where: short stacking energy: -318.224 Base-Backbone interact. energy: -1.491 local terms energy: -309.299831 where: bonds (distance) C4'-P energy: -60.751 bonds (distance) P-C4' energy: -63.721 flat angles C4'-P-C4' energy: -73.985 flat angles P-C4'-P energy: -42.622 tors. eta vs tors. theta energy: -68.221 Dist. restrs. and SS energy: 7.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -1004.353202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.353202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.280492 (E_RNA) where: Base-Base interactions energy: -684.045 where: short stacking energy: -253.428 Base-Backbone interact. energy: -1.506 local terms energy: -319.729855 where: bonds (distance) C4'-P energy: -63.901 bonds (distance) P-C4' energy: -74.207 flat angles C4'-P-C4' energy: -73.340 flat angles P-C4'-P energy: -44.932 tors. eta vs tors. theta energy: -63.350 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -953.102610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.102610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.750470 (E_RNA) where: Base-Base interactions energy: -673.648 where: short stacking energy: -248.492 Base-Backbone interact. energy: -0.912 local terms energy: -285.190864 where: bonds (distance) C4'-P energy: -60.178 bonds (distance) P-C4' energy: -68.022 flat angles C4'-P-C4' energy: -71.100 flat angles P-C4'-P energy: -34.485 tors. eta vs tors. theta energy: -51.406 Dist. restrs. and SS energy: 6.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -852.820511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.820511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.641504 (E_RNA) where: Base-Base interactions energy: -612.340 where: short stacking energy: -217.717 Base-Backbone interact. energy: 0.708 local terms energy: -252.009226 where: bonds (distance) C4'-P energy: -48.269 bonds (distance) P-C4' energy: -60.979 flat angles C4'-P-C4' energy: -58.306 flat angles P-C4'-P energy: -33.029 tors. eta vs tors. theta energy: -51.426 Dist. restrs. and SS energy: 10.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -1312.324539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.324539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.685855 (E_RNA) where: Base-Base interactions energy: -910.770 where: short stacking energy: -392.363 Base-Backbone interact. energy: -0.526 local terms energy: -402.389489 where: bonds (distance) C4'-P energy: -84.605 bonds (distance) P-C4' energy: -77.629 flat angles C4'-P-C4' energy: -78.402 flat angles P-C4'-P energy: -53.740 tors. eta vs tors. theta energy: -108.013 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -1283.452277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.452277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.904765 (E_RNA) where: Base-Base interactions energy: -898.848 where: short stacking energy: -375.828 Base-Backbone interact. energy: -0.525 local terms energy: -388.531380 where: bonds (distance) C4'-P energy: -68.382 bonds (distance) P-C4' energy: -76.299 flat angles C4'-P-C4' energy: -81.033 flat angles P-C4'-P energy: -55.732 tors. eta vs tors. theta energy: -107.085 Dist. restrs. and SS energy: 4.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -1227.901499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.901499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.515877 (E_RNA) where: Base-Base interactions energy: -862.785 where: short stacking energy: -347.144 Base-Backbone interact. energy: -1.562 local terms energy: -366.168743 where: bonds (distance) C4'-P energy: -76.837 bonds (distance) P-C4' energy: -64.473 flat angles C4'-P-C4' energy: -84.968 flat angles P-C4'-P energy: -48.707 tors. eta vs tors. theta energy: -91.185 Dist. restrs. and SS energy: 2.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -1230.651671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.651671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.345220 (E_RNA) where: Base-Base interactions energy: -859.264 where: short stacking energy: -348.143 Base-Backbone interact. energy: -2.025 local terms energy: -375.056038 where: bonds (distance) C4'-P energy: -66.438 bonds (distance) P-C4' energy: -74.018 flat angles C4'-P-C4' energy: -86.198 flat angles P-C4'-P energy: -51.355 tors. eta vs tors. theta energy: -97.047 Dist. restrs. and SS energy: 5.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -1120.968314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.968314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.060852 (E_RNA) where: Base-Base interactions energy: -778.180 where: short stacking energy: -326.710 Base-Backbone interact. energy: -0.892 local terms energy: -349.988877 where: bonds (distance) C4'-P energy: -72.371 bonds (distance) P-C4' energy: -74.302 flat angles C4'-P-C4' energy: -72.993 flat angles P-C4'-P energy: -52.063 tors. eta vs tors. theta energy: -78.259 Dist. restrs. and SS energy: 8.093 (S_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: 15 Temperature: 1.150000 Total energy: -1171.702271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.702271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.649026 (E_RNA) where: Base-Base interactions energy: -849.480 where: short stacking energy: -348.555 Base-Backbone interact. energy: -0.064 local terms energy: -329.105044 where: bonds (distance) C4'-P energy: -73.616 bonds (distance) P-C4' energy: -55.122 flat angles C4'-P-C4' energy: -59.790 flat angles P-C4'-P energy: -53.366 tors. eta vs tors. theta energy: -87.210 Dist. restrs. and SS energy: 6.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -1010.765877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.765877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.921224 (E_RNA) where: Base-Base interactions energy: -692.280 where: short stacking energy: -284.096 Base-Backbone interact. energy: -1.311 local terms energy: -325.330049 where: bonds (distance) C4'-P energy: -54.227 bonds (distance) P-C4' energy: -69.806 flat angles C4'-P-C4' energy: -80.160 flat angles P-C4'-P energy: -49.392 tors. eta vs tors. theta energy: -71.744 Dist. restrs. and SS energy: 8.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -1067.586585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.586585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.068007 (E_RNA) where: Base-Base interactions energy: -751.789 where: short stacking energy: -301.319 Base-Backbone interact. energy: -0.925 local terms energy: -316.353808 where: bonds (distance) C4'-P energy: -65.594 bonds (distance) P-C4' energy: -68.817 flat angles C4'-P-C4' energy: -66.957 flat angles P-C4'-P energy: -34.868 tors. eta vs tors. theta energy: -80.118 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -945.537532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.537532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.781588 (E_RNA) where: Base-Base interactions energy: -679.623 where: short stacking energy: -264.581 Base-Backbone interact. energy: -1.517 local terms energy: -267.641122 where: bonds (distance) C4'-P energy: -57.983 bonds (distance) P-C4' energy: -39.319 flat angles C4'-P-C4' energy: -67.514 flat angles P-C4'-P energy: -44.125 tors. eta vs tors. theta energy: -58.700 Dist. restrs. and SS energy: 3.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -907.767529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.767529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.763969 (E_RNA) where: Base-Base interactions energy: -676.668 where: short stacking energy: -252.782 Base-Backbone interact. energy: 3.274 local terms energy: -236.370003 where: bonds (distance) C4'-P energy: -52.911 bonds (distance) P-C4' energy: -52.279 flat angles C4'-P-C4' energy: -60.865 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -52.245 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -1302.406678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.406678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.416093 (E_RNA) where: Base-Base interactions energy: -909.763 where: short stacking energy: -370.479 Base-Backbone interact. energy: -0.927 local terms energy: -393.726550 where: bonds (distance) C4'-P energy: -78.307 bonds (distance) P-C4' energy: -69.121 flat angles C4'-P-C4' energy: -82.739 flat angles P-C4'-P energy: -49.547 tors. eta vs tors. theta energy: -114.012 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -1289.064860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.064860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.369532 (E_RNA) where: Base-Base interactions energy: -904.937 where: short stacking energy: -395.537 Base-Backbone interact. energy: -3.483 local terms energy: -381.949318 where: bonds (distance) C4'-P energy: -80.387 bonds (distance) P-C4' energy: -67.853 flat angles C4'-P-C4' energy: -81.875 flat angles P-C4'-P energy: -49.645 tors. eta vs tors. theta energy: -102.188 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -1260.236230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.236230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.101375 (E_RNA) where: Base-Base interactions energy: -884.668 where: short stacking energy: -374.113 Base-Backbone interact. energy: -1.020 local terms energy: -375.413075 where: bonds (distance) C4'-P energy: -68.480 bonds (distance) P-C4' energy: -78.749 flat angles C4'-P-C4' energy: -79.228 flat angles P-C4'-P energy: -55.651 tors. eta vs tors. theta energy: -93.305 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -1224.104767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.104767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.712674 (E_RNA) where: Base-Base interactions energy: -873.318 where: short stacking energy: -357.788 Base-Backbone interact. energy: -1.999 local terms energy: -357.395476 where: bonds (distance) C4'-P energy: -68.737 bonds (distance) P-C4' energy: -72.338 flat angles C4'-P-C4' energy: -71.917 flat angles P-C4'-P energy: -49.258 tors. eta vs tors. theta energy: -95.146 Dist. restrs. and SS energy: 8.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -1227.591571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.591571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.289292 (E_RNA) where: Base-Base interactions energy: -869.879 where: short stacking energy: -351.629 Base-Backbone interact. energy: -2.099 local terms energy: -359.311633 where: bonds (distance) C4'-P energy: -65.202 bonds (distance) P-C4' energy: -73.886 flat angles C4'-P-C4' energy: -80.231 flat angles P-C4'-P energy: -38.072 tors. eta vs tors. theta energy: -101.920 Dist. restrs. and SS energy: 3.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -1045.239192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.239192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.353376 (E_RNA) where: Base-Base interactions energy: -760.958 where: short stacking energy: -297.726 Base-Backbone interact. energy: 0.767 local terms energy: -298.162426 where: bonds (distance) C4'-P energy: -63.646 bonds (distance) P-C4' energy: -61.990 flat angles C4'-P-C4' energy: -64.664 flat angles P-C4'-P energy: -42.709 tors. eta vs tors. theta energy: -65.154 Dist. restrs. and SS energy: 13.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -1067.983845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.983845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.341590 (E_RNA) where: Base-Base interactions energy: -771.376 where: short stacking energy: -296.845 Base-Backbone interact. energy: 2.340 local terms energy: -303.304789 where: bonds (distance) C4'-P energy: -60.726 bonds (distance) P-C4' energy: -55.916 flat angles C4'-P-C4' energy: -68.045 flat angles P-C4'-P energy: -43.365 tors. eta vs tors. theta energy: -75.254 Dist. restrs. and SS energy: 4.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -998.866792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.866792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.600072 (E_RNA) where: Base-Base interactions energy: -698.545 where: short stacking energy: -288.579 Base-Backbone interact. energy: 3.145 local terms energy: -317.200030 where: bonds (distance) C4'-P energy: -64.977 bonds (distance) P-C4' energy: -67.932 flat angles C4'-P-C4' energy: -68.700 flat angles P-C4'-P energy: -41.782 tors. eta vs tors. theta energy: -73.809 Dist. restrs. and SS energy: 13.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -1034.649483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.649483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.740736 (E_RNA) where: Base-Base interactions energy: -748.359 where: short stacking energy: -298.840 Base-Backbone interact. energy: -2.047 local terms energy: -286.334878 where: bonds (distance) C4'-P energy: -56.590 bonds (distance) P-C4' energy: -57.662 flat angles C4'-P-C4' energy: -63.924 flat angles P-C4'-P energy: -33.235 tors. eta vs tors. theta energy: -74.924 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -926.653383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.653383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.650666 (E_RNA) where: Base-Base interactions energy: -661.324 where: short stacking energy: -268.810 Base-Backbone interact. energy: -0.060 local terms energy: -272.266879 where: bonds (distance) C4'-P energy: -64.246 bonds (distance) P-C4' energy: -58.242 flat angles C4'-P-C4' energy: -56.712 flat angles P-C4'-P energy: -32.235 tors. eta vs tors. theta energy: -60.831 Dist. restrs. and SS energy: 6.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1314.079808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.079808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.495811 (E_RNA) where: Base-Base interactions energy: -911.175 where: short stacking energy: -396.368 Base-Backbone interact. energy: -0.345 local terms energy: -403.975949 where: bonds (distance) C4'-P energy: -78.318 bonds (distance) P-C4' energy: -68.816 flat angles C4'-P-C4' energy: -89.647 flat angles P-C4'-P energy: -60.619 tors. eta vs tors. theta energy: -106.576 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -1271.598767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.598767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.244357 (E_RNA) where: Base-Base interactions energy: -890.871 where: short stacking energy: -387.651 Base-Backbone interact. energy: 0.551 local terms energy: -382.924801 where: bonds (distance) C4'-P energy: -72.074 bonds (distance) P-C4' energy: -81.791 flat angles C4'-P-C4' energy: -73.955 flat angles P-C4'-P energy: -63.032 tors. eta vs tors. theta energy: -92.073 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -1265.760749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.760749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.267677 (E_RNA) where: Base-Base interactions energy: -882.160 where: short stacking energy: -366.671 Base-Backbone interact. energy: -2.026 local terms energy: -383.081207 where: bonds (distance) C4'-P energy: -74.691 bonds (distance) P-C4' energy: -80.599 flat angles C4'-P-C4' energy: -74.421 flat angles P-C4'-P energy: -50.748 tors. eta vs tors. theta energy: -102.623 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -1250.445241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.445241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.584937 (E_RNA) where: Base-Base interactions energy: -869.083 where: short stacking energy: -363.072 Base-Backbone interact. energy: -1.695 local terms energy: -382.807378 where: bonds (distance) C4'-P energy: -78.497 bonds (distance) P-C4' energy: -74.567 flat angles C4'-P-C4' energy: -84.756 flat angles P-C4'-P energy: -52.962 tors. eta vs tors. theta energy: -92.026 Dist. restrs. and SS energy: 3.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -1187.304466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.304466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.211335 (E_RNA) where: Base-Base interactions energy: -846.961 where: short stacking energy: -343.283 Base-Backbone interact. energy: -2.755 local terms energy: -348.496036 where: bonds (distance) C4'-P energy: -63.667 bonds (distance) P-C4' energy: -67.847 flat angles C4'-P-C4' energy: -73.000 flat angles P-C4'-P energy: -50.767 tors. eta vs tors. theta energy: -93.215 Dist. restrs. and SS energy: 10.907 (S_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: 17 Temperature: 1.150000 Total energy: -1115.269049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.269049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.215643 (E_RNA) where: Base-Base interactions energy: -805.052 where: short stacking energy: -308.846 Base-Backbone interact. energy: -1.941 local terms energy: -315.222516 where: bonds (distance) C4'-P energy: -51.543 bonds (distance) P-C4' energy: -71.554 flat angles C4'-P-C4' energy: -63.112 flat angles P-C4'-P energy: -48.305 tors. eta vs tors. theta energy: -80.708 Dist. restrs. and SS energy: 6.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -1003.231852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.231852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.139400 (E_RNA) where: Base-Base interactions energy: -706.408 where: short stacking energy: -275.118 Base-Backbone interact. energy: -1.764 local terms energy: -301.966817 where: bonds (distance) C4'-P energy: -55.147 bonds (distance) P-C4' energy: -51.785 flat angles C4'-P-C4' energy: -69.531 flat angles P-C4'-P energy: -52.837 tors. eta vs tors. theta energy: -72.667 Dist. restrs. and SS energy: 6.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -1013.433004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.433004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.291237 (E_RNA) where: Base-Base interactions energy: -705.932 where: short stacking energy: -259.406 Base-Backbone interact. energy: -1.422 local terms energy: -307.937186 where: bonds (distance) C4'-P energy: -69.537 bonds (distance) P-C4' energy: -54.755 flat angles C4'-P-C4' energy: -69.337 flat angles P-C4'-P energy: -45.291 tors. eta vs tors. theta energy: -69.017 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -948.361218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.361218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.527552 (E_RNA) where: Base-Base interactions energy: -687.553 where: short stacking energy: -274.836 Base-Backbone interact. energy: 2.286 local terms energy: -274.260380 where: bonds (distance) C4'-P energy: -62.559 bonds (distance) P-C4' energy: -65.935 flat angles C4'-P-C4' energy: -53.066 flat angles P-C4'-P energy: -32.169 tors. eta vs tors. theta energy: -60.531 Dist. restrs. and SS energy: 11.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -897.870747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.870747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.399686 (E_RNA) where: Base-Base interactions energy: -617.122 where: short stacking energy: -241.510 Base-Backbone interact. energy: 5.211 local terms energy: -289.488045 where: bonds (distance) C4'-P energy: -48.942 bonds (distance) P-C4' energy: -70.700 flat angles C4'-P-C4' energy: -70.740 flat angles P-C4'-P energy: -40.448 tors. eta vs tors. theta energy: -58.657 Dist. restrs. and SS energy: 3.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -1332.743514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.743514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.800197 (E_RNA) where: Base-Base interactions energy: -932.222 where: short stacking energy: -380.328 Base-Backbone interact. energy: -2.289 local terms energy: -399.288986 where: bonds (distance) C4'-P energy: -77.653 bonds (distance) P-C4' energy: -73.919 flat angles C4'-P-C4' energy: -80.150 flat angles P-C4'-P energy: -59.924 tors. eta vs tors. theta energy: -107.644 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -1271.872377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.872377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.747477 (E_RNA) where: Base-Base interactions energy: -901.304 where: short stacking energy: -379.056 Base-Backbone interact. energy: -2.832 local terms energy: -368.611292 where: bonds (distance) C4'-P energy: -60.217 bonds (distance) P-C4' energy: -72.229 flat angles C4'-P-C4' energy: -80.222 flat angles P-C4'-P energy: -58.169 tors. eta vs tors. theta energy: -97.775 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -1270.345714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.345714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.876492 (E_RNA) where: Base-Base interactions energy: -901.295 where: short stacking energy: -372.235 Base-Backbone interact. energy: -2.485 local terms energy: -368.096290 where: bonds (distance) C4'-P energy: -63.157 bonds (distance) P-C4' energy: -75.098 flat angles C4'-P-C4' energy: -76.670 flat angles P-C4'-P energy: -45.878 tors. eta vs tors. theta energy: -107.293 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -1249.803230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.803230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.376423 (E_RNA) where: Base-Base interactions energy: -885.503 where: short stacking energy: -347.252 Base-Backbone interact. energy: 1.179 local terms energy: -369.051964 where: bonds (distance) C4'-P energy: -66.353 bonds (distance) P-C4' energy: -88.415 flat angles C4'-P-C4' energy: -79.896 flat angles P-C4'-P energy: -37.342 tors. eta vs tors. theta energy: -97.046 Dist. restrs. and SS energy: 3.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -1161.535313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.535313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.719161 (E_RNA) where: Base-Base interactions energy: -824.998 where: short stacking energy: -355.723 Base-Backbone interact. energy: 0.063 local terms energy: -338.784055 where: bonds (distance) C4'-P energy: -47.738 bonds (distance) P-C4' energy: -66.272 flat angles C4'-P-C4' energy: -79.605 flat angles P-C4'-P energy: -50.876 tors. eta vs tors. theta energy: -94.294 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -1128.726152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.726152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.800707 (E_RNA) where: Base-Base interactions energy: -801.980 where: short stacking energy: -328.059 Base-Backbone interact. energy: -2.155 local terms energy: -332.665455 where: bonds (distance) C4'-P energy: -52.034 bonds (distance) P-C4' energy: -76.248 flat angles C4'-P-C4' energy: -79.416 flat angles P-C4'-P energy: -38.387 tors. eta vs tors. theta energy: -86.580 Dist. restrs. and SS energy: 8.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -1089.156350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.156350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.868067 (E_RNA) where: Base-Base interactions energy: -766.117 where: short stacking energy: -324.934 Base-Backbone interact. energy: -1.080 local terms energy: -324.670717 where: bonds (distance) C4'-P energy: -73.284 bonds (distance) P-C4' energy: -50.077 flat angles C4'-P-C4' energy: -76.622 flat angles P-C4'-P energy: -44.052 tors. eta vs tors. theta energy: -80.636 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -999.653628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.653628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.043277 (E_RNA) where: Base-Base interactions energy: -737.213 where: short stacking energy: -290.466 Base-Backbone interact. energy: -0.009 local terms energy: -273.821557 where: bonds (distance) C4'-P energy: -62.429 bonds (distance) P-C4' energy: -58.097 flat angles C4'-P-C4' energy: -43.021 flat angles P-C4'-P energy: -43.714 tors. eta vs tors. theta energy: -66.560 Dist. restrs. and SS energy: 11.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -946.942664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.942664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.705723 (E_RNA) where: Base-Base interactions energy: -671.272 where: short stacking energy: -264.410 Base-Backbone interact. energy: 4.414 local terms energy: -288.847262 where: bonds (distance) C4'-P energy: -55.700 bonds (distance) P-C4' energy: -60.182 flat angles C4'-P-C4' energy: -71.958 flat angles P-C4'-P energy: -38.543 tors. eta vs tors. theta energy: -62.464 Dist. restrs. and SS energy: 8.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -895.639925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.639925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.569257 (E_RNA) where: Base-Base interactions energy: -624.155 where: short stacking energy: -258.986 Base-Backbone interact. energy: 3.057 local terms energy: -281.471208 where: bonds (distance) C4'-P energy: -59.870 bonds (distance) P-C4' energy: -63.423 flat angles C4'-P-C4' energy: -63.019 flat angles P-C4'-P energy: -45.849 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 6.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -1332.338260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.338260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.537785 (E_RNA) where: Base-Base interactions energy: -941.953 where: short stacking energy: -388.453 Base-Backbone interact. energy: 0.464 local terms energy: -392.049328 where: bonds (distance) C4'-P energy: -66.423 bonds (distance) P-C4' energy: -84.319 flat angles C4'-P-C4' energy: -82.527 flat angles P-C4'-P energy: -49.158 tors. eta vs tors. theta energy: -109.623 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -1294.714857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.714857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.430645 (E_RNA) where: Base-Base interactions energy: -901.789 where: short stacking energy: -405.706 Base-Backbone interact. energy: -1.364 local terms energy: -392.276834 where: bonds (distance) C4'-P energy: -70.829 bonds (distance) P-C4' energy: -71.253 flat angles C4'-P-C4' energy: -81.805 flat angles P-C4'-P energy: -58.461 tors. eta vs tors. theta energy: -109.930 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -1233.879456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.879456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.528472 (E_RNA) where: Base-Base interactions energy: -870.311 where: short stacking energy: -358.286 Base-Backbone interact. energy: -1.484 local terms energy: -362.733757 where: bonds (distance) C4'-P energy: -76.594 bonds (distance) P-C4' energy: -68.812 flat angles C4'-P-C4' energy: -81.994 flat angles P-C4'-P energy: -49.726 tors. eta vs tors. theta energy: -85.606 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -1215.135359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.135359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.148459 (E_RNA) where: Base-Base interactions energy: -841.258 where: short stacking energy: -342.130 Base-Backbone interact. energy: -1.653 local terms energy: -375.237324 where: bonds (distance) C4'-P energy: -71.812 bonds (distance) P-C4' energy: -72.867 flat angles C4'-P-C4' energy: -86.624 flat angles P-C4'-P energy: -52.043 tors. eta vs tors. theta energy: -91.891 Dist. restrs. and SS energy: 3.013 (S_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: -1204.771764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.771764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.564267 (E_RNA) where: Base-Base interactions energy: -855.167 where: short stacking energy: -363.360 Base-Backbone interact. energy: -0.822 local terms energy: -349.575485 where: bonds (distance) C4'-P energy: -62.267 bonds (distance) P-C4' energy: -63.177 flat angles C4'-P-C4' energy: -81.452 flat angles P-C4'-P energy: -45.176 tors. eta vs tors. theta energy: -97.504 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -1171.709137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.709137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.796458 (E_RNA) where: Base-Base interactions energy: -842.947 where: short stacking energy: -371.424 Base-Backbone interact. energy: -0.576 local terms energy: -336.273340 where: bonds (distance) C4'-P energy: -60.527 bonds (distance) P-C4' energy: -61.532 flat angles C4'-P-C4' energy: -71.702 flat angles P-C4'-P energy: -43.281 tors. eta vs tors. theta energy: -99.232 Dist. restrs. and SS energy: 8.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -1103.844557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.844557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.719997 (E_RNA) where: Base-Base interactions energy: -798.793 where: short stacking energy: -317.111 Base-Backbone interact. energy: -0.645 local terms energy: -312.282222 where: bonds (distance) C4'-P energy: -73.226 bonds (distance) P-C4' energy: -49.302 flat angles C4'-P-C4' energy: -70.132 flat angles P-C4'-P energy: -41.206 tors. eta vs tors. theta energy: -78.416 Dist. restrs. and SS energy: 7.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -1014.714403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.714403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.717786 (E_RNA) where: Base-Base interactions energy: -721.187 where: short stacking energy: -282.958 Base-Backbone interact. energy: -1.356 local terms energy: -299.174822 where: bonds (distance) C4'-P energy: -60.256 bonds (distance) P-C4' energy: -70.216 flat angles C4'-P-C4' energy: -67.521 flat angles P-C4'-P energy: -35.063 tors. eta vs tors. theta energy: -66.119 Dist. restrs. and SS energy: 7.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -934.284331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.284331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.729548 (E_RNA) where: Base-Base interactions energy: -666.314 where: short stacking energy: -258.996 Base-Backbone interact. energy: 0.420 local terms energy: -281.835042 where: bonds (distance) C4'-P energy: -52.847 bonds (distance) P-C4' energy: -53.365 flat angles C4'-P-C4' energy: -63.667 flat angles P-C4'-P energy: -47.567 tors. eta vs tors. theta energy: -64.390 Dist. restrs. and SS energy: 13.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -863.570149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.570149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.464051 (E_RNA) where: Base-Base interactions energy: -596.530 where: short stacking energy: -214.771 Base-Backbone interact. energy: 1.432 local terms energy: -270.366610 where: bonds (distance) C4'-P energy: -66.166 bonds (distance) P-C4' energy: -60.583 flat angles C4'-P-C4' energy: -64.091 flat angles P-C4'-P energy: -42.822 tors. eta vs tors. theta energy: -36.704 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1326.259490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.259490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.446539 (E_RNA) where: Base-Base interactions energy: -932.538 where: short stacking energy: -400.068 Base-Backbone interact. energy: -1.836 local terms energy: -394.073063 where: bonds (distance) C4'-P energy: -74.544 bonds (distance) P-C4' energy: -76.316 flat angles C4'-P-C4' energy: -87.920 flat angles P-C4'-P energy: -44.125 tors. eta vs tors. theta energy: -111.169 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -1299.035220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.035220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.249556 (E_RNA) where: Base-Base interactions energy: -917.646 where: short stacking energy: -409.631 Base-Backbone interact. energy: 3.319 local terms energy: -386.922756 where: bonds (distance) C4'-P energy: -68.224 bonds (distance) P-C4' energy: -65.667 flat angles C4'-P-C4' energy: -87.350 flat angles P-C4'-P energy: -58.346 tors. eta vs tors. theta energy: -107.335 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -1239.459239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.459239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.813757 (E_RNA) where: Base-Base interactions energy: -862.272 where: short stacking energy: -347.311 Base-Backbone interact. energy: -2.897 local terms energy: -375.644178 where: bonds (distance) C4'-P energy: -70.751 bonds (distance) P-C4' energy: -81.426 flat angles C4'-P-C4' energy: -75.929 flat angles P-C4'-P energy: -57.387 tors. eta vs tors. theta energy: -90.152 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -1195.529531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.529531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.789052 (E_RNA) where: Base-Base interactions energy: -824.994 where: short stacking energy: -344.007 Base-Backbone interact. energy: 0.131 local terms energy: -374.925552 where: bonds (distance) C4'-P energy: -69.250 bonds (distance) P-C4' energy: -82.267 flat angles C4'-P-C4' energy: -82.592 flat angles P-C4'-P energy: -47.370 tors. eta vs tors. theta energy: -93.446 Dist. restrs. and SS energy: 4.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -1194.183282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.183282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.946083 (E_RNA) where: Base-Base interactions energy: -852.693 where: short stacking energy: -338.278 Base-Backbone interact. energy: 1.445 local terms energy: -343.697811 where: bonds (distance) C4'-P energy: -69.256 bonds (distance) P-C4' energy: -61.051 flat angles C4'-P-C4' energy: -74.157 flat angles P-C4'-P energy: -50.499 tors. eta vs tors. theta energy: -88.735 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -1148.826121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.826121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.190732 (E_RNA) where: Base-Base interactions energy: -813.523 where: short stacking energy: -341.732 Base-Backbone interact. energy: -1.591 local terms energy: -342.076957 where: bonds (distance) C4'-P energy: -65.891 bonds (distance) P-C4' energy: -64.524 flat angles C4'-P-C4' energy: -71.377 flat angles P-C4'-P energy: -50.604 tors. eta vs tors. theta energy: -89.680 Dist. restrs. and SS energy: 8.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -1062.560442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.560442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.584668 (E_RNA) where: Base-Base interactions energy: -759.132 where: short stacking energy: -304.896 Base-Backbone interact. energy: 0.067 local terms energy: -304.519672 where: bonds (distance) C4'-P energy: -57.597 bonds (distance) P-C4' energy: -67.471 flat angles C4'-P-C4' energy: -65.630 flat angles P-C4'-P energy: -39.733 tors. eta vs tors. theta energy: -74.090 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -1061.779111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.779111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.593757 (E_RNA) where: Base-Base interactions energy: -752.631 where: short stacking energy: -302.679 Base-Backbone interact. energy: 4.680 local terms energy: -321.642827 where: bonds (distance) C4'-P energy: -59.579 bonds (distance) P-C4' energy: -72.009 flat angles C4'-P-C4' energy: -66.133 flat angles P-C4'-P energy: -46.476 tors. eta vs tors. theta energy: -77.446 Dist. restrs. and SS energy: 7.815 (S_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: -985.664328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.664328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.259175 (E_RNA) where: Base-Base interactions energy: -707.068 where: short stacking energy: -282.896 Base-Backbone interact. energy: -1.806 local terms energy: -286.384707 where: bonds (distance) C4'-P energy: -57.561 bonds (distance) P-C4' energy: -54.160 flat angles C4'-P-C4' energy: -71.195 flat angles P-C4'-P energy: -32.786 tors. eta vs tors. theta energy: -70.683 Dist. restrs. and SS energy: 9.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -849.365731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.365731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.603983 (E_RNA) where: Base-Base interactions energy: -582.377 where: short stacking energy: -212.462 Base-Backbone interact. energy: 0.157 local terms energy: -276.383520 where: bonds (distance) C4'-P energy: -66.113 bonds (distance) P-C4' energy: -64.853 flat angles C4'-P-C4' energy: -58.416 flat angles P-C4'-P energy: -41.889 tors. eta vs tors. theta energy: -45.113 Dist. restrs. and SS energy: 9.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -1322.411043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.411043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.561800 (E_RNA) where: Base-Base interactions energy: -917.319 where: short stacking energy: -397.662 Base-Backbone interact. energy: -2.138 local terms energy: -405.104513 where: bonds (distance) C4'-P energy: -72.147 bonds (distance) P-C4' energy: -76.956 flat angles C4'-P-C4' energy: -91.485 flat angles P-C4'-P energy: -54.821 tors. eta vs tors. theta energy: -109.695 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -1285.671451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.671451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.972903 (E_RNA) where: Base-Base interactions energy: -897.588 where: short stacking energy: -392.380 Base-Backbone interact. energy: -0.667 local terms energy: -389.717384 where: bonds (distance) C4'-P energy: -73.750 bonds (distance) P-C4' energy: -72.858 flat angles C4'-P-C4' energy: -82.996 flat angles P-C4'-P energy: -55.699 tors. eta vs tors. theta energy: -104.415 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -1217.790720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.790720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.144638 (E_RNA) where: Base-Base interactions energy: -861.075 where: short stacking energy: -366.862 Base-Backbone interact. energy: -2.335 local terms energy: -355.734835 where: bonds (distance) C4'-P energy: -65.286 bonds (distance) P-C4' energy: -79.134 flat angles C4'-P-C4' energy: -72.806 flat angles P-C4'-P energy: -49.158 tors. eta vs tors. theta energy: -89.351 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -1196.197539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.197539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.946896 (E_RNA) where: Base-Base interactions energy: -843.519 where: short stacking energy: -364.623 Base-Backbone interact. energy: -2.089 local terms energy: -355.338158 where: bonds (distance) C4'-P energy: -67.331 bonds (distance) P-C4' energy: -65.752 flat angles C4'-P-C4' energy: -82.168 flat angles P-C4'-P energy: -50.255 tors. eta vs tors. theta energy: -89.833 Dist. restrs. and SS energy: 4.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -1222.841572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.841572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.790981 (E_RNA) where: Base-Base interactions energy: -871.727 where: short stacking energy: -345.371 Base-Backbone interact. energy: -0.777 local terms energy: -351.286070 where: bonds (distance) C4'-P energy: -55.129 bonds (distance) P-C4' energy: -75.239 flat angles C4'-P-C4' energy: -74.902 flat angles P-C4'-P energy: -49.684 tors. eta vs tors. theta energy: -96.331 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -1150.405352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.405352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.540943 (E_RNA) where: Base-Base interactions energy: -821.410 where: short stacking energy: -336.163 Base-Backbone interact. energy: -0.374 local terms energy: -336.757146 where: bonds (distance) C4'-P energy: -69.776 bonds (distance) P-C4' energy: -61.118 flat angles C4'-P-C4' energy: -72.168 flat angles P-C4'-P energy: -46.372 tors. eta vs tors. theta energy: -87.324 Dist. restrs. and SS energy: 8.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -1089.931346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.931346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.968284 (E_RNA) where: Base-Base interactions energy: -761.593 where: short stacking energy: -316.019 Base-Backbone interact. energy: 4.933 local terms energy: -335.308314 where: bonds (distance) C4'-P energy: -69.958 bonds (distance) P-C4' energy: -65.058 flat angles C4'-P-C4' energy: -81.666 flat angles P-C4'-P energy: -44.934 tors. eta vs tors. theta energy: -73.692 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -1034.005453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.005453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.405121 (E_RNA) where: Base-Base interactions energy: -765.674 where: short stacking energy: -318.004 Base-Backbone interact. energy: 1.493 local terms energy: -277.224032 where: bonds (distance) C4'-P energy: -45.514 bonds (distance) P-C4' energy: -49.264 flat angles C4'-P-C4' energy: -67.565 flat angles P-C4'-P energy: -43.850 tors. eta vs tors. theta energy: -71.031 Dist. restrs. and SS energy: 7.400 (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: -980.699235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.699235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.313552 (E_RNA) where: Base-Base interactions energy: -699.989 where: short stacking energy: -285.623 Base-Backbone interact. energy: -0.627 local terms energy: -284.697341 where: bonds (distance) C4'-P energy: -57.649 bonds (distance) P-C4' energy: -51.502 flat angles C4'-P-C4' energy: -67.075 flat angles P-C4'-P energy: -42.740 tors. eta vs tors. theta energy: -65.730 Dist. restrs. and SS energy: 4.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -857.942851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.942851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.930263 (E_RNA) where: Base-Base interactions energy: -619.240 where: short stacking energy: -228.968 Base-Backbone interact. energy: -0.702 local terms energy: -243.987684 where: bonds (distance) C4'-P energy: -61.608 bonds (distance) P-C4' energy: -54.703 flat angles C4'-P-C4' energy: -41.286 flat angles P-C4'-P energy: -34.314 tors. eta vs tors. theta energy: -52.076 Dist. restrs. and SS energy: 5.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -1305.947482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.947482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.928352 (E_RNA) where: Base-Base interactions energy: -911.790 where: short stacking energy: -397.149 Base-Backbone interact. energy: -1.145 local terms energy: -395.994172 where: bonds (distance) C4'-P energy: -65.294 bonds (distance) P-C4' energy: -78.350 flat angles C4'-P-C4' energy: -89.516 flat angles P-C4'-P energy: -53.728 tors. eta vs tors. theta energy: -109.106 Dist. restrs. and SS energy: 2.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -1298.433697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.433697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.979007 (E_RNA) where: Base-Base interactions energy: -891.217 where: short stacking energy: -389.325 Base-Backbone interact. energy: -1.734 local terms energy: -407.028004 where: bonds (distance) C4'-P energy: -74.924 bonds (distance) P-C4' energy: -73.196 flat angles C4'-P-C4' energy: -88.119 flat angles P-C4'-P energy: -55.569 tors. eta vs tors. theta energy: -115.220 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -1206.026906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.026906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.528949 (E_RNA) where: Base-Base interactions energy: -839.078 where: short stacking energy: -369.531 Base-Backbone interact. energy: -0.925 local terms energy: -367.526273 where: bonds (distance) C4'-P energy: -75.027 bonds (distance) P-C4' energy: -77.921 flat angles C4'-P-C4' energy: -76.770 flat angles P-C4'-P energy: -43.689 tors. eta vs tors. theta energy: -94.118 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -1190.622128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.622128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.732046 (E_RNA) where: Base-Base interactions energy: -836.191 where: short stacking energy: -361.885 Base-Backbone interact. energy: -0.853 local terms energy: -357.687773 where: bonds (distance) C4'-P energy: -57.545 bonds (distance) P-C4' energy: -73.725 flat angles C4'-P-C4' energy: -81.706 flat angles P-C4'-P energy: -56.899 tors. eta vs tors. theta energy: -87.814 Dist. restrs. and SS energy: 4.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -1218.855715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.855715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.423143 (E_RNA) where: Base-Base interactions energy: -844.285 where: short stacking energy: -358.665 Base-Backbone interact. energy: -0.563 local terms energy: -376.575164 where: bonds (distance) C4'-P energy: -70.301 bonds (distance) P-C4' energy: -64.498 flat angles C4'-P-C4' energy: -80.777 flat angles P-C4'-P energy: -61.108 tors. eta vs tors. theta energy: -99.891 Dist. restrs. and SS energy: 2.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -1165.985132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.985132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.127222 (E_RNA) where: Base-Base interactions energy: -828.594 where: short stacking energy: -344.086 Base-Backbone interact. energy: -0.940 local terms energy: -345.593064 where: bonds (distance) C4'-P energy: -60.810 bonds (distance) P-C4' energy: -69.613 flat angles C4'-P-C4' energy: -78.916 flat angles P-C4'-P energy: -46.748 tors. eta vs tors. theta energy: -89.505 Dist. restrs. and SS energy: 9.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -1130.374395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.374395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.966445 (E_RNA) where: Base-Base interactions energy: -819.060 where: short stacking energy: -322.291 Base-Backbone interact. energy: -1.164 local terms energy: -311.742590 where: bonds (distance) C4'-P energy: -51.356 bonds (distance) P-C4' energy: -60.605 flat angles C4'-P-C4' energy: -72.791 flat angles P-C4'-P energy: -41.376 tors. eta vs tors. theta energy: -85.615 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -1015.422709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.422709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.001426 (E_RNA) where: Base-Base interactions energy: -730.251 where: short stacking energy: -297.328 Base-Backbone interact. energy: -2.208 local terms energy: -289.542286 where: bonds (distance) C4'-P energy: -61.512 bonds (distance) P-C4' energy: -54.303 flat angles C4'-P-C4' energy: -68.384 flat angles P-C4'-P energy: -38.248 tors. eta vs tors. theta energy: -67.096 Dist. restrs. and SS energy: 6.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -1005.761511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.761511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.997538 (E_RNA) where: Base-Base interactions energy: -701.781 where: short stacking energy: -284.224 Base-Backbone interact. energy: -1.652 local terms energy: -307.564883 where: bonds (distance) C4'-P energy: -66.113 bonds (distance) P-C4' energy: -59.198 flat angles C4'-P-C4' energy: -68.436 flat angles P-C4'-P energy: -40.648 tors. eta vs tors. theta energy: -73.169 Dist. restrs. and SS energy: 5.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -914.158403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.158403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.019797 (E_RNA) where: Base-Base interactions energy: -658.717 where: short stacking energy: -247.496 Base-Backbone interact. energy: -0.665 local terms energy: -263.638213 where: bonds (distance) C4'-P energy: -61.218 bonds (distance) P-C4' energy: -67.615 flat angles C4'-P-C4' energy: -63.621 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -45.068 Dist. restrs. and SS energy: 8.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -1300.667458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.667458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.440452 (E_RNA) where: Base-Base interactions energy: -906.297 where: short stacking energy: -390.643 Base-Backbone interact. energy: -0.857 local terms energy: -394.286779 where: bonds (distance) C4'-P energy: -70.319 bonds (distance) P-C4' energy: -82.115 flat angles C4'-P-C4' energy: -76.046 flat angles P-C4'-P energy: -57.648 tors. eta vs tors. theta energy: -108.159 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -1278.535811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.535811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.160790 (E_RNA) where: Base-Base interactions energy: -889.937 where: short stacking energy: -398.482 Base-Backbone interact. energy: 0.414 local terms energy: -390.637125 where: bonds (distance) C4'-P energy: -67.335 bonds (distance) P-C4' energy: -85.559 flat angles C4'-P-C4' energy: -83.815 flat angles P-C4'-P energy: -50.135 tors. eta vs tors. theta energy: -103.794 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -1228.166325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.166325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.545862 (E_RNA) where: Base-Base interactions energy: -845.597 where: short stacking energy: -375.826 Base-Backbone interact. energy: -0.338 local terms energy: -384.610187 where: bonds (distance) C4'-P energy: -82.239 bonds (distance) P-C4' energy: -71.961 flat angles C4'-P-C4' energy: -66.366 flat angles P-C4'-P energy: -49.826 tors. eta vs tors. theta energy: -114.218 Dist. restrs. and SS energy: 2.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -1231.090701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.090701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.136471 (E_RNA) where: Base-Base interactions energy: -869.038 where: short stacking energy: -368.674 Base-Backbone interact. energy: -0.163 local terms energy: -363.935288 where: bonds (distance) C4'-P energy: -60.143 bonds (distance) P-C4' energy: -75.819 flat angles C4'-P-C4' energy: -84.723 flat angles P-C4'-P energy: -58.655 tors. eta vs tors. theta energy: -84.595 Dist. restrs. and SS energy: 2.046 (S_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: 23 Temperature: 1.100000 Total energy: -1201.657102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.657102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.147429 (E_RNA) where: Base-Base interactions energy: -855.072 where: short stacking energy: -335.316 Base-Backbone interact. energy: -2.164 local terms energy: -345.911604 where: bonds (distance) C4'-P energy: -67.832 bonds (distance) P-C4' energy: -75.124 flat angles C4'-P-C4' energy: -74.306 flat angles P-C4'-P energy: -39.728 tors. eta vs tors. theta energy: -88.921 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -1165.273465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.273465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.495647 (E_RNA) where: Base-Base interactions energy: -825.955 where: short stacking energy: -352.953 Base-Backbone interact. energy: -0.724 local terms energy: -346.817261 where: bonds (distance) C4'-P energy: -64.772 bonds (distance) P-C4' energy: -60.152 flat angles C4'-P-C4' energy: -84.156 flat angles P-C4'-P energy: -47.538 tors. eta vs tors. theta energy: -90.199 Dist. restrs. and SS energy: 8.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -1075.539964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.539964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.152388 (E_RNA) where: Base-Base interactions energy: -759.468 where: short stacking energy: -305.755 Base-Backbone interact. energy: 0.010 local terms energy: -326.694678 where: bonds (distance) C4'-P energy: -66.005 bonds (distance) P-C4' energy: -66.958 flat angles C4'-P-C4' energy: -69.072 flat angles P-C4'-P energy: -49.983 tors. eta vs tors. theta energy: -74.676 Dist. restrs. and SS energy: 10.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -1030.653079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.653079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.453260 (E_RNA) where: Base-Base interactions energy: -724.412 where: short stacking energy: -280.493 Base-Backbone interact. energy: 1.577 local terms energy: -308.618697 where: bonds (distance) C4'-P energy: -61.343 bonds (distance) P-C4' energy: -52.836 flat angles C4'-P-C4' energy: -77.101 flat angles P-C4'-P energy: -43.201 tors. eta vs tors. theta energy: -74.139 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -951.179692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.179692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.619263 (E_RNA) where: Base-Base interactions energy: -672.293 where: short stacking energy: -268.599 Base-Backbone interact. energy: 2.104 local terms energy: -286.430170 where: bonds (distance) C4'-P energy: -48.583 bonds (distance) P-C4' energy: -61.468 flat angles C4'-P-C4' energy: -69.323 flat angles P-C4'-P energy: -42.285 tors. eta vs tors. theta energy: -64.771 Dist. restrs. and SS energy: 5.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -913.910870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.910870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.003112 (E_RNA) where: Base-Base interactions energy: -634.590 where: short stacking energy: -241.629 Base-Backbone interact. energy: -2.140 local terms energy: -281.272594 where: bonds (distance) C4'-P energy: -45.644 bonds (distance) P-C4' energy: -71.058 flat angles C4'-P-C4' energy: -65.991 flat angles P-C4'-P energy: -45.559 tors. eta vs tors. theta energy: -53.021 Dist. restrs. and SS energy: 4.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -1327.912771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.912771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.741862 (E_RNA) where: Base-Base interactions energy: -941.957 where: short stacking energy: -401.217 Base-Backbone interact. energy: -0.401 local terms energy: -387.384552 where: bonds (distance) C4'-P energy: -70.430 bonds (distance) P-C4' energy: -71.602 flat angles C4'-P-C4' energy: -86.214 flat angles P-C4'-P energy: -50.755 tors. eta vs tors. theta energy: -108.384 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -1274.526660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.526660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.918520 (E_RNA) where: Base-Base interactions energy: -879.878 where: short stacking energy: -373.655 Base-Backbone interact. energy: -0.571 local terms energy: -395.469340 where: bonds (distance) C4'-P energy: -70.485 bonds (distance) P-C4' energy: -72.020 flat angles C4'-P-C4' energy: -85.406 flat angles P-C4'-P energy: -56.995 tors. eta vs tors. theta energy: -110.563 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -1239.381078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.381078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.193670 (E_RNA) where: Base-Base interactions energy: -874.764 where: short stacking energy: -377.046 Base-Backbone interact. energy: -1.368 local terms energy: -364.061511 where: bonds (distance) C4'-P energy: -71.195 bonds (distance) P-C4' energy: -77.467 flat angles C4'-P-C4' energy: -71.735 flat angles P-C4'-P energy: -48.765 tors. eta vs tors. theta energy: -94.901 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -1175.931251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.931251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.783040 (E_RNA) where: Base-Base interactions energy: -804.426 where: short stacking energy: -356.394 Base-Backbone interact. energy: -1.314 local terms energy: -374.043103 where: bonds (distance) C4'-P energy: -75.708 bonds (distance) P-C4' energy: -60.284 flat angles C4'-P-C4' energy: -87.353 flat angles P-C4'-P energy: -53.344 tors. eta vs tors. theta energy: -97.354 Dist. restrs. and SS energy: 3.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -1218.377986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.377986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.692566 (E_RNA) where: Base-Base interactions energy: -878.025 where: short stacking energy: -370.346 Base-Backbone interact. energy: -1.303 local terms energy: -342.363954 where: bonds (distance) C4'-P energy: -75.257 bonds (distance) P-C4' energy: -55.747 flat angles C4'-P-C4' energy: -70.689 flat angles P-C4'-P energy: -36.979 tors. eta vs tors. theta energy: -103.691 Dist. restrs. and SS energy: 3.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -1150.607629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.607629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.431085 (E_RNA) where: Base-Base interactions energy: -820.909 where: short stacking energy: -337.337 Base-Backbone interact. energy: 0.847 local terms energy: -338.368609 where: bonds (distance) C4'-P energy: -62.509 bonds (distance) P-C4' energy: -57.726 flat angles C4'-P-C4' energy: -84.275 flat angles P-C4'-P energy: -41.632 tors. eta vs tors. theta energy: -92.227 Dist. restrs. and SS energy: 7.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -1113.552759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.552759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.856081 (E_RNA) where: Base-Base interactions energy: -776.325 where: short stacking energy: -327.479 Base-Backbone interact. energy: 0.123 local terms energy: -338.653913 where: bonds (distance) C4'-P energy: -65.804 bonds (distance) P-C4' energy: -57.934 flat angles C4'-P-C4' energy: -76.368 flat angles P-C4'-P energy: -46.687 tors. eta vs tors. theta energy: -91.861 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -1049.440964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.440964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.520056 (E_RNA) where: Base-Base interactions energy: -734.018 where: short stacking energy: -295.714 Base-Backbone interact. energy: -0.375 local terms energy: -317.127190 where: bonds (distance) C4'-P energy: -66.614 bonds (distance) P-C4' energy: -60.881 flat angles C4'-P-C4' energy: -70.069 flat angles P-C4'-P energy: -54.170 tors. eta vs tors. theta energy: -65.393 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -973.320597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.320597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.929529 (E_RNA) where: Base-Base interactions energy: -710.576 where: short stacking energy: -283.590 Base-Backbone interact. energy: 0.894 local terms energy: -270.247123 where: bonds (distance) C4'-P energy: -48.576 bonds (distance) P-C4' energy: -45.560 flat angles C4'-P-C4' energy: -75.800 flat angles P-C4'-P energy: -35.197 tors. eta vs tors. theta energy: -65.115 Dist. restrs. and SS energy: 6.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -899.797136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.797136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.552234 (E_RNA) where: Base-Base interactions energy: -636.260 where: short stacking energy: -248.493 Base-Backbone interact. energy: 3.410 local terms energy: -273.703175 where: bonds (distance) C4'-P energy: -50.340 bonds (distance) P-C4' energy: -60.225 flat angles C4'-P-C4' energy: -70.424 flat angles P-C4'-P energy: -42.612 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 6.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -1320.733397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.733397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.657320 (E_RNA) where: Base-Base interactions energy: -932.530 where: short stacking energy: -405.772 Base-Backbone interact. energy: -0.701 local terms energy: -388.426000 where: bonds (distance) C4'-P energy: -72.782 bonds (distance) P-C4' energy: -62.980 flat angles C4'-P-C4' energy: -86.194 flat angles P-C4'-P energy: -52.084 tors. eta vs tors. theta energy: -114.387 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -1262.174645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.174645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.343711 (E_RNA) where: Base-Base interactions energy: -885.988 where: short stacking energy: -372.817 Base-Backbone interact. energy: -2.096 local terms energy: -375.260325 where: bonds (distance) C4'-P energy: -79.104 bonds (distance) P-C4' energy: -74.465 flat angles C4'-P-C4' energy: -84.107 flat angles P-C4'-P energy: -45.255 tors. eta vs tors. theta energy: -92.330 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -1230.426598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.426598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.662800 (E_RNA) where: Base-Base interactions energy: -867.613 where: short stacking energy: -356.542 Base-Backbone interact. energy: -1.820 local terms energy: -362.229316 where: bonds (distance) C4'-P energy: -70.645 bonds (distance) P-C4' energy: -65.317 flat angles C4'-P-C4' energy: -81.780 flat angles P-C4'-P energy: -46.873 tors. eta vs tors. theta energy: -97.613 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -1224.423613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.423613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.144539 (E_RNA) where: Base-Base interactions energy: -879.363 where: short stacking energy: -364.238 Base-Backbone interact. energy: 0.065 local terms energy: -346.846217 where: bonds (distance) C4'-P energy: -70.319 bonds (distance) P-C4' energy: -64.968 flat angles C4'-P-C4' energy: -72.065 flat angles P-C4'-P energy: -44.384 tors. eta vs tors. theta energy: -95.110 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -1145.595748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.595748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.657286 (E_RNA) where: Base-Base interactions energy: -802.468 where: short stacking energy: -328.629 Base-Backbone interact. energy: -2.037 local terms energy: -343.152363 where: bonds (distance) C4'-P energy: -73.082 bonds (distance) P-C4' energy: -72.359 flat angles C4'-P-C4' energy: -76.560 flat angles P-C4'-P energy: -43.756 tors. eta vs tors. theta energy: -77.396 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -1159.467499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.467499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.406796 (E_RNA) where: Base-Base interactions energy: -816.487 where: short stacking energy: -322.258 Base-Backbone interact. energy: 3.300 local terms energy: -352.219777 where: bonds (distance) C4'-P energy: -71.744 bonds (distance) P-C4' energy: -74.406 flat angles C4'-P-C4' energy: -72.902 flat angles P-C4'-P energy: -52.384 tors. eta vs tors. theta energy: -80.783 Dist. restrs. and SS energy: 5.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -1061.698173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.698173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.195473 (E_RNA) where: Base-Base interactions energy: -751.958 where: short stacking energy: -304.250 Base-Backbone interact. energy: -1.645 local terms energy: -309.592233 where: bonds (distance) C4'-P energy: -57.624 bonds (distance) P-C4' energy: -64.168 flat angles C4'-P-C4' energy: -63.739 flat angles P-C4'-P energy: -50.865 tors. eta vs tors. theta energy: -73.196 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -1047.026241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.026241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.426739 (E_RNA) where: Base-Base interactions energy: -741.124 where: short stacking energy: -309.591 Base-Backbone interact. energy: 1.305 local terms energy: -318.607872 where: bonds (distance) C4'-P energy: -57.319 bonds (distance) P-C4' energy: -59.061 flat angles C4'-P-C4' energy: -76.187 flat angles P-C4'-P energy: -45.025 tors. eta vs tors. theta energy: -81.016 Dist. restrs. and SS energy: 11.400 (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: 25 Temperature: 1.300000 Total energy: -953.749375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.749375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.644650 (E_RNA) where: Base-Base interactions energy: -680.671 where: short stacking energy: -274.430 Base-Backbone interact. energy: -0.790 local terms energy: -286.183275 where: bonds (distance) C4'-P energy: -34.159 bonds (distance) P-C4' energy: -65.430 flat angles C4'-P-C4' energy: -73.349 flat angles P-C4'-P energy: -47.949 tors. eta vs tors. theta energy: -65.297 Dist. restrs. and SS energy: 13.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -897.460022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.460022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.932480 (E_RNA) where: Base-Base interactions energy: -639.783 where: short stacking energy: -233.830 Base-Backbone interact. energy: -1.494 local terms energy: -262.655838 where: bonds (distance) C4'-P energy: -46.403 bonds (distance) P-C4' energy: -64.521 flat angles C4'-P-C4' energy: -66.517 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -54.648 Dist. restrs. and SS energy: 6.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1318.121645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.121645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.391358 (E_RNA) where: Base-Base interactions energy: -922.562 where: short stacking energy: -418.330 Base-Backbone interact. energy: -0.534 local terms energy: -396.295411 where: bonds (distance) C4'-P energy: -73.527 bonds (distance) P-C4' energy: -78.518 flat angles C4'-P-C4' energy: -86.242 flat angles P-C4'-P energy: -50.389 tors. eta vs tors. theta energy: -107.620 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -1260.678101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.678101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.827997 (E_RNA) where: Base-Base interactions energy: -895.940 where: short stacking energy: -367.454 Base-Backbone interact. energy: 0.764 local terms energy: -366.652459 where: bonds (distance) C4'-P energy: -69.618 bonds (distance) P-C4' energy: -79.246 flat angles C4'-P-C4' energy: -80.651 flat angles P-C4'-P energy: -48.610 tors. eta vs tors. theta energy: -88.527 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -1273.249126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.249126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.000851 (E_RNA) where: Base-Base interactions energy: -889.898 where: short stacking energy: -381.429 Base-Backbone interact. energy: -1.820 local terms energy: -383.282687 where: bonds (distance) C4'-P energy: -75.832 bonds (distance) P-C4' energy: -67.920 flat angles C4'-P-C4' energy: -78.298 flat angles P-C4'-P energy: -58.619 tors. eta vs tors. theta energy: -102.613 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -1234.164739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.164739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.061883 (E_RNA) where: Base-Base interactions energy: -868.666 where: short stacking energy: -362.971 Base-Backbone interact. energy: -0.973 local terms energy: -366.423729 where: bonds (distance) C4'-P energy: -64.350 bonds (distance) P-C4' energy: -71.170 flat angles C4'-P-C4' energy: -82.731 flat angles P-C4'-P energy: -49.286 tors. eta vs tors. theta energy: -98.887 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -1142.630537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.630537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.319395 (E_RNA) where: Base-Base interactions energy: -794.648 where: short stacking energy: -335.903 Base-Backbone interact. energy: -1.019 local terms energy: -348.652409 where: bonds (distance) C4'-P energy: -67.775 bonds (distance) P-C4' energy: -79.519 flat angles C4'-P-C4' energy: -70.529 flat angles P-C4'-P energy: -54.572 tors. eta vs tors. theta energy: -76.257 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -1193.177153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.177153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.049803 (E_RNA) where: Base-Base interactions energy: -858.811 where: short stacking energy: -358.403 Base-Backbone interact. energy: 0.121 local terms energy: -341.360121 where: bonds (distance) C4'-P energy: -66.709 bonds (distance) P-C4' energy: -54.152 flat angles C4'-P-C4' energy: -76.197 flat angles P-C4'-P energy: -50.488 tors. eta vs tors. theta energy: -93.814 Dist. restrs. and SS energy: 6.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -1124.361667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.361667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.192114 (E_RNA) where: Base-Base interactions energy: -808.753 where: short stacking energy: -341.902 Base-Backbone interact. energy: -1.167 local terms energy: -316.272017 where: bonds (distance) C4'-P energy: -39.323 bonds (distance) P-C4' energy: -59.562 flat angles C4'-P-C4' energy: -69.747 flat angles P-C4'-P energy: -57.018 tors. eta vs tors. theta energy: -90.622 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -1062.896342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.896342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.032571 (E_RNA) where: Base-Base interactions energy: -749.505 where: short stacking energy: -293.873 Base-Backbone interact. energy: 1.757 local terms energy: -317.284383 where: bonds (distance) C4'-P energy: -47.164 bonds (distance) P-C4' energy: -71.265 flat angles C4'-P-C4' energy: -69.723 flat angles P-C4'-P energy: -46.092 tors. eta vs tors. theta energy: -83.040 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -1007.494276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.494276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.324024 (E_RNA) where: Base-Base interactions energy: -725.194 where: short stacking energy: -288.303 Base-Backbone interact. energy: -0.862 local terms energy: -288.268349 where: bonds (distance) C4'-P energy: -53.255 bonds (distance) P-C4' energy: -55.379 flat angles C4'-P-C4' energy: -65.033 flat angles P-C4'-P energy: -48.297 tors. eta vs tors. theta energy: -66.304 Dist. restrs. and SS energy: 6.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -915.065265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.065265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.766789 (E_RNA) where: Base-Base interactions energy: -654.931 where: short stacking energy: -266.788 Base-Backbone interact. energy: -2.714 local terms energy: -264.121396 where: bonds (distance) C4'-P energy: -41.061 bonds (distance) P-C4' energy: -61.887 flat angles C4'-P-C4' energy: -66.981 flat angles P-C4'-P energy: -32.427 tors. eta vs tors. theta energy: -61.766 Dist. restrs. and SS energy: 6.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -1324.967759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.967759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.042873 (E_RNA) where: Base-Base interactions energy: -921.808 where: short stacking energy: -388.271 Base-Backbone interact. energy: -1.963 local terms energy: -402.272271 where: bonds (distance) C4'-P energy: -71.404 bonds (distance) P-C4' energy: -80.534 flat angles C4'-P-C4' energy: -84.663 flat angles P-C4'-P energy: -59.986 tors. eta vs tors. theta energy: -105.685 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -1298.170562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.170562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.561870 (E_RNA) where: Base-Base interactions energy: -911.255 where: short stacking energy: -371.430 Base-Backbone interact. energy: 0.449 local terms energy: -388.755870 where: bonds (distance) C4'-P energy: -70.836 bonds (distance) P-C4' energy: -82.724 flat angles C4'-P-C4' energy: -82.334 flat angles P-C4'-P energy: -54.527 tors. eta vs tors. theta energy: -98.335 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -1224.170464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.170464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.155530 (E_RNA) where: Base-Base interactions energy: -874.329 where: short stacking energy: -342.105 Base-Backbone interact. energy: -1.264 local terms energy: -349.562387 where: bonds (distance) C4'-P energy: -63.751 bonds (distance) P-C4' energy: -73.803 flat angles C4'-P-C4' energy: -76.274 flat angles P-C4'-P energy: -60.341 tors. eta vs tors. theta energy: -75.394 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -1199.713845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.713845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.667855 (E_RNA) where: Base-Base interactions energy: -842.415 where: short stacking energy: -363.404 Base-Backbone interact. energy: -2.399 local terms energy: -358.853840 where: bonds (distance) C4'-P energy: -59.746 bonds (distance) P-C4' energy: -70.585 flat angles C4'-P-C4' energy: -79.629 flat angles P-C4'-P energy: -52.014 tors. eta vs tors. theta energy: -96.879 Dist. restrs. and SS energy: 3.954 (S_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: 27 Temperature: 1.100000 Total energy: -1160.365341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.365341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.714068 (E_RNA) where: Base-Base interactions energy: -818.027 where: short stacking energy: -347.030 Base-Backbone interact. energy: -1.553 local terms energy: -345.134265 where: bonds (distance) C4'-P energy: -60.319 bonds (distance) P-C4' energy: -81.198 flat angles C4'-P-C4' energy: -80.357 flat angles P-C4'-P energy: -32.850 tors. eta vs tors. theta energy: -90.410 Dist. restrs. and SS energy: 4.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -1184.272929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.272929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.951734 (E_RNA) where: Base-Base interactions energy: -862.450 where: short stacking energy: -370.794 Base-Backbone interact. energy: 4.171 local terms energy: -333.673005 where: bonds (distance) C4'-P energy: -53.104 bonds (distance) P-C4' energy: -61.862 flat angles C4'-P-C4' energy: -83.643 flat angles P-C4'-P energy: -41.652 tors. eta vs tors. theta energy: -93.412 Dist. restrs. and SS energy: 7.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -1091.873547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.873547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.469709 (E_RNA) where: Base-Base interactions energy: -763.884 where: short stacking energy: -313.017 Base-Backbone interact. energy: -2.141 local terms energy: -327.444761 where: bonds (distance) C4'-P energy: -63.052 bonds (distance) P-C4' energy: -61.367 flat angles C4'-P-C4' energy: -73.061 flat angles P-C4'-P energy: -48.885 tors. eta vs tors. theta energy: -81.080 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -1018.812867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.812867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.017823 (E_RNA) where: Base-Base interactions energy: -722.499 where: short stacking energy: -293.492 Base-Backbone interact. energy: 0.966 local terms energy: -302.484654 where: bonds (distance) C4'-P energy: -55.180 bonds (distance) P-C4' energy: -55.023 flat angles C4'-P-C4' energy: -68.665 flat angles P-C4'-P energy: -52.962 tors. eta vs tors. theta energy: -70.655 Dist. restrs. and SS energy: 5.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -917.642720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.642720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.715797 (E_RNA) where: Base-Base interactions energy: -638.747 where: short stacking energy: -236.250 Base-Backbone interact. energy: 3.337 local terms energy: -289.305631 where: bonds (distance) C4'-P energy: -71.874 bonds (distance) P-C4' energy: -56.995 flat angles C4'-P-C4' energy: -66.317 flat angles P-C4'-P energy: -39.208 tors. eta vs tors. theta energy: -54.912 Dist. restrs. and SS energy: 7.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -898.373725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.373725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.599208 (E_RNA) where: Base-Base interactions energy: -627.117 where: short stacking energy: -239.655 Base-Backbone interact. energy: 0.796 local terms energy: -280.278218 where: bonds (distance) C4'-P energy: -64.986 bonds (distance) P-C4' energy: -64.254 flat angles C4'-P-C4' energy: -74.436 flat angles P-C4'-P energy: -29.979 tors. eta vs tors. theta energy: -46.623 Dist. restrs. and SS energy: 8.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -1310.767749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.767749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.239841 (E_RNA) where: Base-Base interactions energy: -910.642 where: short stacking energy: -402.547 Base-Backbone interact. energy: 0.133 local terms energy: -401.731527 where: bonds (distance) C4'-P energy: -79.316 bonds (distance) P-C4' energy: -79.201 flat angles C4'-P-C4' energy: -84.033 flat angles P-C4'-P energy: -47.362 tors. eta vs tors. theta energy: -111.819 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -1296.811270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.811270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.195044 (E_RNA) where: Base-Base interactions energy: -909.799 where: short stacking energy: -371.155 Base-Backbone interact. energy: 1.280 local terms energy: -389.676494 where: bonds (distance) C4'-P energy: -64.545 bonds (distance) P-C4' energy: -74.659 flat angles C4'-P-C4' energy: -82.959 flat angles P-C4'-P energy: -59.047 tors. eta vs tors. theta energy: -108.467 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -1260.455071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.455071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.847060 (E_RNA) where: Base-Base interactions energy: -906.431 where: short stacking energy: -359.975 Base-Backbone interact. energy: -2.521 local terms energy: -352.895393 where: bonds (distance) C4'-P energy: -69.236 bonds (distance) P-C4' energy: -77.919 flat angles C4'-P-C4' energy: -78.356 flat angles P-C4'-P energy: -44.215 tors. eta vs tors. theta energy: -83.169 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -1203.989308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.989308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.454103 (E_RNA) where: Base-Base interactions energy: -849.881 where: short stacking energy: -360.454 Base-Backbone interact. energy: -0.775 local terms energy: -354.797765 where: bonds (distance) C4'-P energy: -62.465 bonds (distance) P-C4' energy: -74.004 flat angles C4'-P-C4' energy: -81.409 flat angles P-C4'-P energy: -40.576 tors. eta vs tors. theta energy: -96.344 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -1216.827524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.827524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.602657 (E_RNA) where: Base-Base interactions energy: -853.924 where: short stacking energy: -368.177 Base-Backbone interact. energy: -0.387 local terms energy: -370.292069 where: bonds (distance) C4'-P energy: -60.453 bonds (distance) P-C4' energy: -60.669 flat angles C4'-P-C4' energy: -87.268 flat angles P-C4'-P energy: -58.427 tors. eta vs tors. theta energy: -103.476 Dist. restrs. and SS energy: 7.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -1143.921658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.921658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.648518 (E_RNA) where: Base-Base interactions energy: -806.081 where: short stacking energy: -325.480 Base-Backbone interact. energy: 0.189 local terms energy: -340.756391 where: bonds (distance) C4'-P energy: -60.817 bonds (distance) P-C4' energy: -65.022 flat angles C4'-P-C4' energy: -72.358 flat angles P-C4'-P energy: -53.956 tors. eta vs tors. theta energy: -88.604 Dist. restrs. and SS energy: 2.727 (S_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: 28 Temperature: 1.200000 Total energy: -1110.938445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.938445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.082643 (E_RNA) where: Base-Base interactions energy: -760.578 where: short stacking energy: -327.064 Base-Backbone interact. energy: 0.218 local terms energy: -352.723219 where: bonds (distance) C4'-P energy: -80.692 bonds (distance) P-C4' energy: -64.791 flat angles C4'-P-C4' energy: -72.284 flat angles P-C4'-P energy: -58.544 tors. eta vs tors. theta energy: -76.412 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -1084.705204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.705204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.976724 (E_RNA) where: Base-Base interactions energy: -766.132 where: short stacking energy: -339.859 Base-Backbone interact. energy: 7.441 local terms energy: -327.285837 where: bonds (distance) C4'-P energy: -51.760 bonds (distance) P-C4' energy: -71.378 flat angles C4'-P-C4' energy: -80.820 flat angles P-C4'-P energy: -33.813 tors. eta vs tors. theta energy: -89.515 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -1000.128247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.128247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.870093 (E_RNA) where: Base-Base interactions energy: -729.100 where: short stacking energy: -277.505 Base-Backbone interact. energy: -0.427 local terms energy: -277.342870 where: bonds (distance) C4'-P energy: -60.370 bonds (distance) P-C4' energy: -48.989 flat angles C4'-P-C4' energy: -66.653 flat angles P-C4'-P energy: -37.434 tors. eta vs tors. theta energy: -63.896 Dist. restrs. and SS energy: 6.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -915.164635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.164635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.824700 (E_RNA) where: Base-Base interactions energy: -657.343 where: short stacking energy: -268.832 Base-Backbone interact. energy: -1.644 local terms energy: -262.837704 where: bonds (distance) C4'-P energy: -61.402 bonds (distance) P-C4' energy: -43.252 flat angles C4'-P-C4' energy: -57.128 flat angles P-C4'-P energy: -45.103 tors. eta vs tors. theta energy: -55.953 Dist. restrs. and SS energy: 6.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1309.942238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.942238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.383793 (E_RNA) where: Base-Base interactions energy: -926.198 where: short stacking energy: -392.167 Base-Backbone interact. energy: -0.116 local terms energy: -384.069620 where: bonds (distance) C4'-P energy: -66.238 bonds (distance) P-C4' energy: -77.680 flat angles C4'-P-C4' energy: -78.454 flat angles P-C4'-P energy: -54.848 tors. eta vs tors. theta energy: -106.850 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -1301.014528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.014528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.741790 (E_RNA) where: Base-Base interactions energy: -914.814 where: short stacking energy: -389.924 Base-Backbone interact. energy: 0.994 local terms energy: -388.922171 where: bonds (distance) C4'-P energy: -79.220 bonds (distance) P-C4' energy: -57.665 flat angles C4'-P-C4' energy: -90.594 flat angles P-C4'-P energy: -53.522 tors. eta vs tors. theta energy: -107.920 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -1262.373085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.373085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.824845 (E_RNA) where: Base-Base interactions energy: -896.007 where: short stacking energy: -349.830 Base-Backbone interact. energy: -2.731 local terms energy: -364.086756 where: bonds (distance) C4'-P energy: -70.064 bonds (distance) P-C4' energy: -74.644 flat angles C4'-P-C4' energy: -81.554 flat angles P-C4'-P energy: -52.317 tors. eta vs tors. theta energy: -85.508 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -1271.596306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.596306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.429872 (E_RNA) where: Base-Base interactions energy: -895.031 where: short stacking energy: -379.633 Base-Backbone interact. energy: -0.645 local terms energy: -385.753240 where: bonds (distance) C4'-P energy: -68.346 bonds (distance) P-C4' energy: -63.349 flat angles C4'-P-C4' energy: -90.779 flat angles P-C4'-P energy: -56.077 tors. eta vs tors. theta energy: -107.202 Dist. restrs. and SS energy: 9.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -1155.703013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.703013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.247511 (E_RNA) where: Base-Base interactions energy: -823.569 where: short stacking energy: -334.710 Base-Backbone interact. energy: 5.707 local terms energy: -340.385767 where: bonds (distance) C4'-P energy: -61.182 bonds (distance) P-C4' energy: -73.070 flat angles C4'-P-C4' energy: -75.064 flat angles P-C4'-P energy: -50.207 tors. eta vs tors. theta energy: -80.862 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -1137.240868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.240868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.326093 (E_RNA) where: Base-Base interactions energy: -808.859 where: short stacking energy: -333.626 Base-Backbone interact. energy: -1.230 local terms energy: -328.237522 where: bonds (distance) C4'-P energy: -65.436 bonds (distance) P-C4' energy: -60.226 flat angles C4'-P-C4' energy: -75.301 flat angles P-C4'-P energy: -37.833 tors. eta vs tors. theta energy: -89.442 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -1065.938967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.938967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.158605 (E_RNA) where: Base-Base interactions energy: -744.571 where: short stacking energy: -307.686 Base-Backbone interact. energy: 1.213 local terms energy: -323.800616 where: bonds (distance) C4'-P energy: -59.687 bonds (distance) P-C4' energy: -61.940 flat angles C4'-P-C4' energy: -73.080 flat angles P-C4'-P energy: -43.486 tors. eta vs tors. theta energy: -85.608 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -1053.459947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.459947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.717393 (E_RNA) where: Base-Base interactions energy: -739.803 where: short stacking energy: -304.670 Base-Backbone interact. energy: -2.199 local terms energy: -319.715725 where: bonds (distance) C4'-P energy: -58.091 bonds (distance) P-C4' energy: -64.989 flat angles C4'-P-C4' energy: -69.719 flat angles P-C4'-P energy: -51.473 tors. eta vs tors. theta energy: -75.443 Dist. restrs. and SS energy: 8.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -977.170534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.170534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.847437 (E_RNA) where: Base-Base interactions energy: -690.092 where: short stacking energy: -282.334 Base-Backbone interact. energy: 1.196 local terms energy: -295.951711 where: bonds (distance) C4'-P energy: -58.272 bonds (distance) P-C4' energy: -45.928 flat angles C4'-P-C4' energy: -59.818 flat angles P-C4'-P energy: -55.064 tors. eta vs tors. theta energy: -76.870 Dist. restrs. and SS energy: 7.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -932.722934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.722934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.651625 (E_RNA) where: Base-Base interactions energy: -662.900 where: short stacking energy: -271.355 Base-Backbone interact. energy: -1.087 local terms energy: -278.665191 where: bonds (distance) C4'-P energy: -59.762 bonds (distance) P-C4' energy: -43.914 flat angles C4'-P-C4' energy: -74.549 flat angles P-C4'-P energy: -39.165 tors. eta vs tors. theta energy: -61.276 Dist. restrs. and SS energy: 9.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -1354.137367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.137367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.447447 (E_RNA) where: Base-Base interactions energy: -944.707 where: short stacking energy: -395.285 Base-Backbone interact. energy: -2.424 local terms energy: -408.315576 where: bonds (distance) C4'-P energy: -75.790 bonds (distance) P-C4' energy: -70.692 flat angles C4'-P-C4' energy: -89.452 flat angles P-C4'-P energy: -63.611 tors. eta vs tors. theta energy: -108.770 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -1289.510794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.510794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.041600 (E_RNA) where: Base-Base interactions energy: -896.490 where: short stacking energy: -381.017 Base-Backbone interact. energy: -1.583 local terms energy: -391.968880 where: bonds (distance) C4'-P energy: -64.903 bonds (distance) P-C4' energy: -77.995 flat angles C4'-P-C4' energy: -83.875 flat angles P-C4'-P energy: -57.698 tors. eta vs tors. theta energy: -107.497 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -1254.285499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.285499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.897392 (E_RNA) where: Base-Base interactions energy: -895.264 where: short stacking energy: -361.874 Base-Backbone interact. energy: -2.524 local terms energy: -359.108880 where: bonds (distance) C4'-P energy: -73.386 bonds (distance) P-C4' energy: -68.892 flat angles C4'-P-C4' energy: -84.360 flat angles P-C4'-P energy: -48.136 tors. eta vs tors. theta energy: -84.335 Dist. restrs. and SS energy: 2.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -1242.784824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.784824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.295236 (E_RNA) where: Base-Base interactions energy: -894.224 where: short stacking energy: -363.498 Base-Backbone interact. energy: -0.898 local terms energy: -353.172910 where: bonds (distance) C4'-P energy: -56.777 bonds (distance) P-C4' energy: -58.999 flat angles C4'-P-C4' energy: -83.951 flat angles P-C4'-P energy: -54.398 tors. eta vs tors. theta energy: -99.047 Dist. restrs. and SS energy: 5.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -1145.691268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.691268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.031838 (E_RNA) where: Base-Base interactions energy: -800.348 where: short stacking energy: -325.512 Base-Backbone interact. energy: 0.083 local terms energy: -346.766283 where: bonds (distance) C4'-P energy: -72.162 bonds (distance) P-C4' energy: -66.714 flat angles C4'-P-C4' energy: -73.750 flat angles P-C4'-P energy: -52.359 tors. eta vs tors. theta energy: -81.782 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -1124.294053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.294053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.800044 (E_RNA) where: Base-Base interactions energy: -783.764 where: short stacking energy: -324.113 Base-Backbone interact. energy: -0.847 local terms energy: -342.189249 where: bonds (distance) C4'-P energy: -74.341 bonds (distance) P-C4' energy: -65.225 flat angles C4'-P-C4' energy: -75.001 flat angles P-C4'-P energy: -42.959 tors. eta vs tors. theta energy: -84.664 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -1089.220976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.220976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.504020 (E_RNA) where: Base-Base interactions energy: -757.094 where: short stacking energy: -310.941 Base-Backbone interact. energy: -1.733 local terms energy: -331.676735 where: bonds (distance) C4'-P energy: -61.774 bonds (distance) P-C4' energy: -69.744 flat angles C4'-P-C4' energy: -71.155 flat angles P-C4'-P energy: -42.578 tors. eta vs tors. theta energy: -86.426 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -1048.142934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.142934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.964062 (E_RNA) where: Base-Base interactions energy: -756.128 where: short stacking energy: -319.005 Base-Backbone interact. energy: -0.902 local terms energy: -299.933830 where: bonds (distance) C4'-P energy: -53.427 bonds (distance) P-C4' energy: -61.243 flat angles C4'-P-C4' energy: -61.852 flat angles P-C4'-P energy: -33.195 tors. eta vs tors. theta energy: -90.218 Dist. restrs. and SS energy: 8.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -942.216447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.216447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.470598 (E_RNA) where: Base-Base interactions energy: -654.574 where: short stacking energy: -257.649 Base-Backbone interact. energy: 3.216 local terms energy: -295.112189 where: bonds (distance) C4'-P energy: -56.284 bonds (distance) P-C4' energy: -66.726 flat angles C4'-P-C4' energy: -63.677 flat angles P-C4'-P energy: -47.363 tors. eta vs tors. theta energy: -61.062 Dist. restrs. and SS energy: 4.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -969.693536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.693536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.155943 (E_RNA) where: Base-Base interactions energy: -698.052 where: short stacking energy: -273.069 Base-Backbone interact. energy: 1.616 local terms energy: -281.720235 where: bonds (distance) C4'-P energy: -53.602 bonds (distance) P-C4' energy: -54.781 flat angles C4'-P-C4' energy: -66.697 flat angles P-C4'-P energy: -34.770 tors. eta vs tors. theta energy: -71.870 Dist. restrs. and SS energy: 8.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1355.770283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.770283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.370072 (E_RNA) where: Base-Base interactions energy: -954.882 where: short stacking energy: -410.522 Base-Backbone interact. energy: -0.780 local terms energy: -401.708256 where: bonds (distance) C4'-P energy: -73.316 bonds (distance) P-C4' energy: -66.825 flat angles C4'-P-C4' energy: -94.720 flat angles P-C4'-P energy: -53.755 tors. eta vs tors. theta energy: -113.093 Dist. restrs. and SS energy: 1.600 (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: 31 Temperature: 0.950000 Total energy: -1290.817686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.817686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.126342 (E_RNA) where: Base-Base interactions energy: -892.548 where: short stacking energy: -384.875 Base-Backbone interact. energy: -0.877 local terms energy: -398.700933 where: bonds (distance) C4'-P energy: -74.668 bonds (distance) P-C4' energy: -83.911 flat angles C4'-P-C4' energy: -82.922 flat angles P-C4'-P energy: -49.353 tors. eta vs tors. theta energy: -107.847 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -1205.236920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.236920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.025310 (E_RNA) where: Base-Base interactions energy: -869.473 where: short stacking energy: -354.675 Base-Backbone interact. energy: 1.728 local terms energy: -338.280409 where: bonds (distance) C4'-P energy: -72.200 bonds (distance) P-C4' energy: -70.300 flat angles C4'-P-C4' energy: -68.221 flat angles P-C4'-P energy: -44.771 tors. eta vs tors. theta energy: -82.788 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -1242.431754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.431754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.898754 (E_RNA) where: Base-Base interactions energy: -873.710 where: short stacking energy: -350.437 Base-Backbone interact. energy: -0.419 local terms energy: -375.769306 where: bonds (distance) C4'-P energy: -74.196 bonds (distance) P-C4' energy: -75.911 flat angles C4'-P-C4' energy: -79.472 flat angles P-C4'-P energy: -49.685 tors. eta vs tors. theta energy: -96.505 Dist. restrs. and SS energy: 7.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -1163.484031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.484031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.199953 (E_RNA) where: Base-Base interactions energy: -802.023 where: short stacking energy: -341.649 Base-Backbone interact. energy: -0.444 local terms energy: -361.732885 where: bonds (distance) C4'-P energy: -60.904 bonds (distance) P-C4' energy: -70.880 flat angles C4'-P-C4' energy: -79.601 flat angles P-C4'-P energy: -53.011 tors. eta vs tors. theta energy: -97.338 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -1089.916536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.916536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.100464 (E_RNA) where: Base-Base interactions energy: -750.882 where: short stacking energy: -321.374 Base-Backbone interact. energy: -1.425 local terms energy: -343.793936 where: bonds (distance) C4'-P energy: -58.918 bonds (distance) P-C4' energy: -70.242 flat angles C4'-P-C4' energy: -82.319 flat angles P-C4'-P energy: -58.365 tors. eta vs tors. theta energy: -73.951 Dist. restrs. and SS energy: 6.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -1077.475517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.475517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.713574 (E_RNA) where: Base-Base interactions energy: -748.195 where: short stacking energy: -311.980 Base-Backbone interact. energy: -1.774 local terms energy: -331.744478 where: bonds (distance) C4'-P energy: -58.193 bonds (distance) P-C4' energy: -59.995 flat angles C4'-P-C4' energy: -78.776 flat angles P-C4'-P energy: -48.504 tors. eta vs tors. theta energy: -86.276 Dist. restrs. and SS energy: 4.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -1048.390863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.390863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.970290 (E_RNA) where: Base-Base interactions energy: -754.687 where: short stacking energy: -296.917 Base-Backbone interact. energy: 1.089 local terms energy: -302.371707 where: bonds (distance) C4'-P energy: -45.456 bonds (distance) P-C4' energy: -64.109 flat angles C4'-P-C4' energy: -67.089 flat angles P-C4'-P energy: -49.344 tors. eta vs tors. theta energy: -76.374 Dist. restrs. and SS energy: 7.579 (S_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: 31 Temperature: 1.300000 Total energy: -915.963917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.963917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.719183 (E_RNA) where: Base-Base interactions energy: -631.795 where: short stacking energy: -241.774 Base-Backbone interact. energy: 2.330 local terms energy: -289.254318 where: bonds (distance) C4'-P energy: -64.980 bonds (distance) P-C4' energy: -60.752 flat angles C4'-P-C4' energy: -63.652 flat angles P-C4'-P energy: -35.169 tors. eta vs tors. theta energy: -64.702 Dist. restrs. and SS energy: 2.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -1023.568730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.568730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.073447 (E_RNA) where: Base-Base interactions energy: -715.137 where: short stacking energy: -294.769 Base-Backbone interact. energy: 0.743 local terms energy: -316.679325 where: bonds (distance) C4'-P energy: -61.868 bonds (distance) P-C4' energy: -65.047 flat angles C4'-P-C4' energy: -64.126 flat angles P-C4'-P energy: -45.200 tors. eta vs tors. theta energy: -80.437 Dist. restrs. and SS energy: 7.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1369.295897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.295897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.820216 (E_RNA) where: Base-Base interactions energy: -960.893 where: short stacking energy: -404.046 Base-Backbone interact. energy: 0.359 local terms energy: -411.286328 where: bonds (distance) C4'-P energy: -77.270 bonds (distance) P-C4' energy: -78.898 flat angles C4'-P-C4' energy: -89.008 flat angles P-C4'-P energy: -52.584 tors. eta vs tors. theta energy: -113.526 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -1296.992539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.992539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.476873 (E_RNA) where: Base-Base interactions energy: -894.013 where: short stacking energy: -381.032 Base-Backbone interact. energy: 0.085 local terms energy: -404.548748 where: bonds (distance) C4'-P energy: -76.199 bonds (distance) P-C4' energy: -82.589 flat angles C4'-P-C4' energy: -92.190 flat angles P-C4'-P energy: -44.449 tors. eta vs tors. theta energy: -109.121 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -1272.516916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.516916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.957016 (E_RNA) where: Base-Base interactions energy: -902.054 where: short stacking energy: -379.468 Base-Backbone interact. energy: -2.401 local terms energy: -374.501937 where: bonds (distance) C4'-P energy: -61.166 bonds (distance) P-C4' energy: -76.112 flat angles C4'-P-C4' energy: -78.246 flat angles P-C4'-P energy: -54.554 tors. eta vs tors. theta energy: -104.424 Dist. restrs. and SS energy: 6.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -1209.554294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.554294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.362252 (E_RNA) where: Base-Base interactions energy: -870.719 where: short stacking energy: -341.068 Base-Backbone interact. energy: -1.036 local terms energy: -338.607831 where: bonds (distance) C4'-P energy: -65.845 bonds (distance) P-C4' energy: -68.343 flat angles C4'-P-C4' energy: -76.713 flat angles P-C4'-P energy: -46.759 tors. eta vs tors. theta energy: -80.948 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -1176.096779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.096779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.148612 (E_RNA) where: Base-Base interactions energy: -817.508 where: short stacking energy: -330.705 Base-Backbone interact. energy: -2.845 local terms energy: -358.795573 where: bonds (distance) C4'-P energy: -70.812 bonds (distance) P-C4' energy: -65.186 flat angles C4'-P-C4' energy: -81.671 flat angles P-C4'-P energy: -45.473 tors. eta vs tors. theta energy: -95.654 Dist. restrs. and SS energy: 3.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -1087.240799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.240799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.828291 (E_RNA) where: Base-Base interactions energy: -763.643 where: short stacking energy: -325.763 Base-Backbone interact. energy: -1.303 local terms energy: -326.882105 where: bonds (distance) C4'-P energy: -60.975 bonds (distance) P-C4' energy: -67.923 flat angles C4'-P-C4' energy: -63.721 flat angles P-C4'-P energy: -50.636 tors. eta vs tors. theta energy: -83.628 Dist. restrs. and SS energy: 4.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -1077.888133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.888133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.414860 (E_RNA) where: Base-Base interactions energy: -780.196 where: short stacking energy: -316.746 Base-Backbone interact. energy: -0.857 local terms energy: -297.361566 where: bonds (distance) C4'-P energy: -59.104 bonds (distance) P-C4' energy: -48.542 flat angles C4'-P-C4' energy: -70.037 flat angles P-C4'-P energy: -47.892 tors. eta vs tors. theta energy: -71.787 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -1094.782678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.782678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.691537 (E_RNA) where: Base-Base interactions energy: -766.450 where: short stacking energy: -304.543 Base-Backbone interact. energy: 1.038 local terms energy: -332.279515 where: bonds (distance) C4'-P energy: -72.588 bonds (distance) P-C4' energy: -57.543 flat angles C4'-P-C4' energy: -68.734 flat angles P-C4'-P energy: -50.666 tors. eta vs tors. theta energy: -82.749 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -922.669664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.669664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.080745 (E_RNA) where: Base-Base interactions energy: -658.621 where: short stacking energy: -256.905 Base-Backbone interact. energy: 1.622 local terms energy: -271.081816 where: bonds (distance) C4'-P energy: -65.553 bonds (distance) P-C4' energy: -53.544 flat angles C4'-P-C4' energy: -58.510 flat angles P-C4'-P energy: -29.713 tors. eta vs tors. theta energy: -63.763 Dist. restrs. and SS energy: 5.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -931.164520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.164520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.323448 (E_RNA) where: Base-Base interactions energy: -672.589 where: short stacking energy: -280.640 Base-Backbone interact. energy: 5.101 local terms energy: -276.835296 where: bonds (distance) C4'-P energy: -57.726 bonds (distance) P-C4' energy: -44.045 flat angles C4'-P-C4' energy: -67.563 flat angles P-C4'-P energy: -47.712 tors. eta vs tors. theta energy: -59.789 Dist. restrs. and SS energy: 13.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1340.376606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.376606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.212144 (E_RNA) where: Base-Base interactions energy: -945.290 where: short stacking energy: -384.535 Base-Backbone interact. energy: -1.129 local terms energy: -395.793506 where: bonds (distance) C4'-P energy: -68.701 bonds (distance) P-C4' energy: -81.805 flat angles C4'-P-C4' energy: -81.683 flat angles P-C4'-P energy: -56.817 tors. eta vs tors. theta energy: -106.789 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -1298.041131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.041131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.108499 (E_RNA) where: Base-Base interactions energy: -906.982 where: short stacking energy: -394.625 Base-Backbone interact. energy: -1.085 local terms energy: -391.041369 where: bonds (distance) C4'-P energy: -69.999 bonds (distance) P-C4' energy: -77.151 flat angles C4'-P-C4' energy: -82.198 flat angles P-C4'-P energy: -50.887 tors. eta vs tors. theta energy: -110.807 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -1292.194402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.194402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.643277 (E_RNA) where: Base-Base interactions energy: -906.491 where: short stacking energy: -368.910 Base-Backbone interact. energy: -0.635 local terms energy: -393.516460 where: bonds (distance) C4'-P energy: -81.530 bonds (distance) P-C4' energy: -73.109 flat angles C4'-P-C4' energy: -78.288 flat angles P-C4'-P energy: -53.335 tors. eta vs tors. theta energy: -107.255 Dist. restrs. and SS energy: 8.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -1224.161417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.161417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.209557 (E_RNA) where: Base-Base interactions energy: -852.845 where: short stacking energy: -366.447 Base-Backbone interact. energy: -0.713 local terms energy: -372.651847 where: bonds (distance) C4'-P energy: -60.220 bonds (distance) P-C4' energy: -76.343 flat angles C4'-P-C4' energy: -81.984 flat angles P-C4'-P energy: -55.576 tors. eta vs tors. theta energy: -98.529 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -1201.312031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.312031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.558095 (E_RNA) where: Base-Base interactions energy: -866.223 where: short stacking energy: -357.427 Base-Backbone interact. energy: 2.324 local terms energy: -338.658308 where: bonds (distance) C4'-P energy: -63.088 bonds (distance) P-C4' energy: -72.468 flat angles C4'-P-C4' energy: -68.510 flat angles P-C4'-P energy: -51.558 tors. eta vs tors. theta energy: -83.035 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -1172.311791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.311791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.790919 (E_RNA) where: Base-Base interactions energy: -813.856 where: short stacking energy: -349.619 Base-Backbone interact. energy: -1.510 local terms energy: -358.424978 where: bonds (distance) C4'-P energy: -65.925 bonds (distance) P-C4' energy: -70.465 flat angles C4'-P-C4' energy: -76.969 flat angles P-C4'-P energy: -51.457 tors. eta vs tors. theta energy: -93.609 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -1039.086040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.086040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.233481 (E_RNA) where: Base-Base interactions energy: -751.877 where: short stacking energy: -307.276 Base-Backbone interact. energy: 2.170 local terms energy: -295.526153 where: bonds (distance) C4'-P energy: -62.848 bonds (distance) P-C4' energy: -53.681 flat angles C4'-P-C4' energy: -68.461 flat angles P-C4'-P energy: -37.036 tors. eta vs tors. theta energy: -73.501 Dist. restrs. and SS energy: 6.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -1055.126944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.126944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.096198 (E_RNA) where: Base-Base interactions energy: -751.324 where: short stacking energy: -296.492 Base-Backbone interact. energy: -0.135 local terms energy: -304.636689 where: bonds (distance) C4'-P energy: -51.459 bonds (distance) P-C4' energy: -56.912 flat angles C4'-P-C4' energy: -61.641 flat angles P-C4'-P energy: -50.104 tors. eta vs tors. theta energy: -84.520 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -939.812943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.812943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.055228 (E_RNA) where: Base-Base interactions energy: -667.591 where: short stacking energy: -264.365 Base-Backbone interact. energy: -0.498 local terms energy: -278.965747 where: bonds (distance) C4'-P energy: -54.182 bonds (distance) P-C4' energy: -63.543 flat angles C4'-P-C4' energy: -65.389 flat angles P-C4'-P energy: -43.219 tors. eta vs tors. theta energy: -52.632 Dist. restrs. and SS energy: 7.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -953.651757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.651757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.111668 (E_RNA) where: Base-Base interactions energy: -661.288 where: short stacking energy: -273.312 Base-Backbone interact. energy: -0.011 local terms energy: -301.813044 where: bonds (distance) C4'-P energy: -65.868 bonds (distance) P-C4' energy: -43.179 flat angles C4'-P-C4' energy: -72.950 flat angles P-C4'-P energy: -51.813 tors. eta vs tors. theta energy: -68.002 Dist. restrs. and SS energy: 9.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1341.689158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.689158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.860619 (E_RNA) where: Base-Base interactions energy: -928.445 where: short stacking energy: -382.685 Base-Backbone interact. energy: -0.727 local terms energy: -414.689087 where: bonds (distance) C4'-P energy: -75.396 bonds (distance) P-C4' energy: -81.111 flat angles C4'-P-C4' energy: -84.536 flat angles P-C4'-P energy: -61.337 tors. eta vs tors. theta energy: -112.309 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -1280.951854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.951854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.803208 (E_RNA) where: Base-Base interactions energy: -902.238 where: short stacking energy: -382.770 Base-Backbone interact. energy: -2.030 local terms energy: -377.535387 where: bonds (distance) C4'-P energy: -64.738 bonds (distance) P-C4' energy: -84.624 flat angles C4'-P-C4' energy: -73.354 flat angles P-C4'-P energy: -41.697 tors. eta vs tors. theta energy: -113.123 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -1287.581478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.581478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.156550 (E_RNA) where: Base-Base interactions energy: -923.649 where: short stacking energy: -386.364 Base-Backbone interact. energy: 1.001 local terms energy: -372.508739 where: bonds (distance) C4'-P energy: -69.806 bonds (distance) P-C4' energy: -72.690 flat angles C4'-P-C4' energy: -80.141 flat angles P-C4'-P energy: -40.475 tors. eta vs tors. theta energy: -109.396 Dist. restrs. and SS energy: 7.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -1230.383333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.383333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.755390 (E_RNA) where: Base-Base interactions energy: -864.612 where: short stacking energy: -348.379 Base-Backbone interact. energy: -0.733 local terms energy: -367.410162 where: bonds (distance) C4'-P energy: -74.615 bonds (distance) P-C4' energy: -64.994 flat angles C4'-P-C4' energy: -77.860 flat angles P-C4'-P energy: -49.857 tors. eta vs tors. theta energy: -100.084 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -1190.265771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.265771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.985124 (E_RNA) where: Base-Base interactions energy: -849.763 where: short stacking energy: -358.277 Base-Backbone interact. energy: -0.844 local terms energy: -340.378632 where: bonds (distance) C4'-P energy: -59.694 bonds (distance) P-C4' energy: -72.336 flat angles C4'-P-C4' energy: -71.906 flat angles P-C4'-P energy: -40.246 tors. eta vs tors. theta energy: -96.197 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -1148.380705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.380705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.172140 (E_RNA) where: Base-Base interactions energy: -815.620 where: short stacking energy: -332.579 Base-Backbone interact. energy: 0.358 local terms energy: -334.910474 where: bonds (distance) C4'-P energy: -63.909 bonds (distance) P-C4' energy: -61.646 flat angles C4'-P-C4' energy: -80.746 flat angles P-C4'-P energy: -42.251 tors. eta vs tors. theta energy: -86.359 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -1074.706550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.706550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.997604 (E_RNA) where: Base-Base interactions energy: -763.266 where: short stacking energy: -298.656 Base-Backbone interact. energy: 1.007 local terms energy: -314.738861 where: bonds (distance) C4'-P energy: -59.384 bonds (distance) P-C4' energy: -66.637 flat angles C4'-P-C4' energy: -72.930 flat angles P-C4'-P energy: -47.969 tors. eta vs tors. theta energy: -67.820 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -1055.272363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.272363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.500500 (E_RNA) where: Base-Base interactions energy: -764.287 where: short stacking energy: -317.085 Base-Backbone interact. energy: -2.618 local terms energy: -290.595170 where: bonds (distance) C4'-P energy: -51.167 bonds (distance) P-C4' energy: -65.549 flat angles C4'-P-C4' energy: -69.594 flat angles P-C4'-P energy: -30.939 tors. eta vs tors. theta energy: -73.346 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -988.234204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.234204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.029991 (E_RNA) where: Base-Base interactions energy: -696.793 where: short stacking energy: -300.183 Base-Backbone interact. energy: 0.165 local terms energy: -302.401539 where: bonds (distance) C4'-P energy: -47.172 bonds (distance) P-C4' energy: -66.804 flat angles C4'-P-C4' energy: -74.753 flat angles P-C4'-P energy: -35.328 tors. eta vs tors. theta energy: -78.344 Dist. restrs. and SS energy: 10.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -915.268260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.268260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.249670 (E_RNA) where: Base-Base interactions energy: -647.653 where: short stacking energy: -265.943 Base-Backbone interact. energy: -0.620 local terms energy: -275.976501 where: bonds (distance) C4'-P energy: -56.180 bonds (distance) P-C4' energy: -73.061 flat angles C4'-P-C4' energy: -68.627 flat angles P-C4'-P energy: -30.719 tors. eta vs tors. theta energy: -47.389 Dist. restrs. and SS energy: 8.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1363.593567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.593567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.478179 (E_RNA) where: Base-Base interactions energy: -962.763 where: short stacking energy: -404.026 Base-Backbone interact. energy: 0.141 local terms energy: -402.856013 where: bonds (distance) C4'-P energy: -76.590 bonds (distance) P-C4' energy: -81.442 flat angles C4'-P-C4' energy: -86.542 flat angles P-C4'-P energy: -50.532 tors. eta vs tors. theta energy: -107.749 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -1313.075136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.075136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.139315 (E_RNA) where: Base-Base interactions energy: -918.505 where: short stacking energy: -379.885 Base-Backbone interact. energy: -1.623 local terms energy: -402.011856 where: bonds (distance) C4'-P energy: -74.649 bonds (distance) P-C4' energy: -79.374 flat angles C4'-P-C4' energy: -87.118 flat angles P-C4'-P energy: -55.757 tors. eta vs tors. theta energy: -105.113 Dist. restrs. and SS energy: 9.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -1257.794450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.794450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.406274 (E_RNA) where: Base-Base interactions energy: -879.873 where: short stacking energy: -373.968 Base-Backbone interact. energy: -0.626 local terms energy: -378.907383 where: bonds (distance) C4'-P energy: -71.842 bonds (distance) P-C4' energy: -63.370 flat angles C4'-P-C4' energy: -82.563 flat angles P-C4'-P energy: -53.052 tors. eta vs tors. theta energy: -108.079 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -1208.303123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.303123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.335009 (E_RNA) where: Base-Base interactions energy: -865.994 where: short stacking energy: -360.264 Base-Backbone interact. energy: 0.100 local terms energy: -344.440874 where: bonds (distance) C4'-P energy: -69.855 bonds (distance) P-C4' energy: -64.112 flat angles C4'-P-C4' energy: -76.323 flat angles P-C4'-P energy: -43.389 tors. eta vs tors. theta energy: -90.761 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -1217.601955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.601955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.679977 (E_RNA) where: Base-Base interactions energy: -845.272 where: short stacking energy: -340.230 Base-Backbone interact. energy: -0.408 local terms energy: -374.999559 where: bonds (distance) C4'-P energy: -73.862 bonds (distance) P-C4' energy: -80.722 flat angles C4'-P-C4' energy: -74.600 flat angles P-C4'-P energy: -52.245 tors. eta vs tors. theta energy: -93.571 Dist. restrs. and SS energy: 3.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -1112.507823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.507823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.401167 (E_RNA) where: Base-Base interactions energy: -781.800 where: short stacking energy: -315.464 Base-Backbone interact. energy: -0.330 local terms energy: -332.271489 where: bonds (distance) C4'-P energy: -69.520 bonds (distance) P-C4' energy: -64.433 flat angles C4'-P-C4' energy: -75.587 flat angles P-C4'-P energy: -46.474 tors. eta vs tors. theta energy: -76.258 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -1061.407888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.407888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.307059 (E_RNA) where: Base-Base interactions energy: -775.481 where: short stacking energy: -296.779 Base-Backbone interact. energy: -0.481 local terms energy: -291.345287 where: bonds (distance) C4'-P energy: -59.311 bonds (distance) P-C4' energy: -59.223 flat angles C4'-P-C4' energy: -61.493 flat angles P-C4'-P energy: -42.793 tors. eta vs tors. theta energy: -68.526 Dist. restrs. and SS energy: 5.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -1051.494632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.494632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.423159 (E_RNA) where: Base-Base interactions energy: -745.208 where: short stacking energy: -297.111 Base-Backbone interact. energy: -2.721 local terms energy: -305.493935 where: bonds (distance) C4'-P energy: -54.985 bonds (distance) P-C4' energy: -57.551 flat angles C4'-P-C4' energy: -75.354 flat angles P-C4'-P energy: -43.402 tors. eta vs tors. theta energy: -74.202 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -1012.914898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.914898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.430726 (E_RNA) where: Base-Base interactions energy: -716.144 where: short stacking energy: -295.059 Base-Backbone interact. energy: -0.559 local terms energy: -297.728073 where: bonds (distance) C4'-P energy: -62.008 bonds (distance) P-C4' energy: -55.294 flat angles C4'-P-C4' energy: -63.298 flat angles P-C4'-P energy: -34.520 tors. eta vs tors. theta energy: -82.608 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -845.628791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.628791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.720289 (E_RNA) where: Base-Base interactions energy: -596.347 where: short stacking energy: -249.351 Base-Backbone interact. energy: -1.450 local terms energy: -259.923448 where: bonds (distance) C4'-P energy: -57.352 bonds (distance) P-C4' energy: -55.128 flat angles C4'-P-C4' energy: -69.153 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 12.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1335.999334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.999334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.569303 (E_RNA) where: Base-Base interactions energy: -945.214 where: short stacking energy: -393.562 Base-Backbone interact. energy: 1.660 local terms energy: -399.015511 where: bonds (distance) C4'-P energy: -76.887 bonds (distance) P-C4' energy: -76.107 flat angles C4'-P-C4' energy: -87.055 flat angles P-C4'-P energy: -46.460 tors. eta vs tors. theta energy: -112.507 Dist. restrs. and SS energy: 6.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -1342.935057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.935057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.678219 (E_RNA) where: Base-Base interactions energy: -955.538 where: short stacking energy: -397.350 Base-Backbone interact. energy: -1.753 local terms energy: -387.387482 where: bonds (distance) C4'-P energy: -69.276 bonds (distance) P-C4' energy: -78.933 flat angles C4'-P-C4' energy: -85.714 flat angles P-C4'-P energy: -50.065 tors. eta vs tors. theta energy: -103.400 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -1255.213693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.213693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.822680 (E_RNA) where: Base-Base interactions energy: -876.015 where: short stacking energy: -362.711 Base-Backbone interact. energy: -0.426 local terms energy: -379.381961 where: bonds (distance) C4'-P energy: -70.430 bonds (distance) P-C4' energy: -67.472 flat angles C4'-P-C4' energy: -86.486 flat angles P-C4'-P energy: -51.162 tors. eta vs tors. theta energy: -103.833 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -1200.841681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.841681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.677764 (E_RNA) where: Base-Base interactions energy: -841.739 where: short stacking energy: -326.307 Base-Backbone interact. energy: -0.959 local terms energy: -358.979484 where: bonds (distance) C4'-P energy: -77.038 bonds (distance) P-C4' energy: -64.774 flat angles C4'-P-C4' energy: -73.609 flat angles P-C4'-P energy: -56.678 tors. eta vs tors. theta energy: -86.881 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -1216.663408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.663408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.321469 (E_RNA) where: Base-Base interactions energy: -875.512 where: short stacking energy: -340.974 Base-Backbone interact. energy: 2.230 local terms energy: -346.040389 where: bonds (distance) C4'-P energy: -74.031 bonds (distance) P-C4' energy: -60.163 flat angles C4'-P-C4' energy: -79.890 flat angles P-C4'-P energy: -41.991 tors. eta vs tors. theta energy: -89.965 Dist. restrs. and SS energy: 2.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -1119.818984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.818984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.774465 (E_RNA) where: Base-Base interactions energy: -795.764 where: short stacking energy: -318.989 Base-Backbone interact. energy: 4.070 local terms energy: -330.081184 where: bonds (distance) C4'-P energy: -67.945 bonds (distance) P-C4' energy: -64.064 flat angles C4'-P-C4' energy: -70.160 flat angles P-C4'-P energy: -46.686 tors. eta vs tors. theta energy: -81.227 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -1097.898831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.898831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.842923 (E_RNA) where: Base-Base interactions energy: -768.673 where: short stacking energy: -328.527 Base-Backbone interact. energy: -0.765 local terms energy: -330.405379 where: bonds (distance) C4'-P energy: -51.996 bonds (distance) P-C4' energy: -70.594 flat angles C4'-P-C4' energy: -83.109 flat angles P-C4'-P energy: -44.259 tors. eta vs tors. theta energy: -80.448 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -1038.251825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.251825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.907718 (E_RNA) where: Base-Base interactions energy: -735.387 where: short stacking energy: -310.016 Base-Backbone interact. energy: -2.621 local terms energy: -301.899469 where: bonds (distance) C4'-P energy: -67.363 bonds (distance) P-C4' energy: -59.851 flat angles C4'-P-C4' energy: -58.695 flat angles P-C4'-P energy: -38.467 tors. eta vs tors. theta energy: -77.523 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -980.833078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.833078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.538144 (E_RNA) where: Base-Base interactions energy: -705.926 where: short stacking energy: -271.087 Base-Backbone interact. energy: -1.593 local terms energy: -274.018955 where: bonds (distance) C4'-P energy: -43.542 bonds (distance) P-C4' energy: -59.318 flat angles C4'-P-C4' energy: -70.733 flat angles P-C4'-P energy: -42.633 tors. eta vs tors. theta energy: -57.793 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -907.364669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.364669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.395119 (E_RNA) where: Base-Base interactions energy: -632.889 where: short stacking energy: -240.359 Base-Backbone interact. energy: -1.081 local terms energy: -279.425635 where: bonds (distance) C4'-P energy: -52.803 bonds (distance) P-C4' energy: -66.255 flat angles C4'-P-C4' energy: -60.762 flat angles P-C4'-P energy: -43.949 tors. eta vs tors. theta energy: -55.656 Dist. restrs. and SS energy: 6.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1325.799371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.799371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.278587 (E_RNA) where: Base-Base interactions energy: -916.574 where: short stacking energy: -398.287 Base-Backbone interact. energy: -0.974 local terms energy: -414.730319 where: bonds (distance) C4'-P energy: -71.106 bonds (distance) P-C4' energy: -76.624 flat angles C4'-P-C4' energy: -86.239 flat angles P-C4'-P energy: -58.977 tors. eta vs tors. theta energy: -121.785 Dist. restrs. and SS energy: 6.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -1313.417413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.417413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.465287 (E_RNA) where: Base-Base interactions energy: -927.554 where: short stacking energy: -386.984 Base-Backbone interact. energy: -0.317 local terms energy: -387.593996 where: bonds (distance) C4'-P energy: -83.708 bonds (distance) P-C4' energy: -66.794 flat angles C4'-P-C4' energy: -78.189 flat angles P-C4'-P energy: -54.737 tors. eta vs tors. theta energy: -104.166 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -1249.312674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.312674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.438192 (E_RNA) where: Base-Base interactions energy: -872.750 where: short stacking energy: -368.694 Base-Backbone interact. energy: 3.057 local terms energy: -380.745266 where: bonds (distance) C4'-P energy: -73.972 bonds (distance) P-C4' energy: -75.535 flat angles C4'-P-C4' energy: -74.556 flat angles P-C4'-P energy: -53.674 tors. eta vs tors. theta energy: -103.008 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -1192.858974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.858974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.452947 (E_RNA) where: Base-Base interactions energy: -817.687 where: short stacking energy: -340.878 Base-Backbone interact. energy: -0.698 local terms energy: -377.067336 where: bonds (distance) C4'-P energy: -70.186 bonds (distance) P-C4' energy: -70.959 flat angles C4'-P-C4' energy: -86.855 flat angles P-C4'-P energy: -54.113 tors. eta vs tors. theta energy: -94.954 Dist. restrs. and SS energy: 2.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -1217.481806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.481806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.655025 (E_RNA) where: Base-Base interactions energy: -833.627 where: short stacking energy: -346.658 Base-Backbone interact. energy: -0.417 local terms energy: -386.610790 where: bonds (distance) C4'-P energy: -81.581 bonds (distance) P-C4' energy: -74.634 flat angles C4'-P-C4' energy: -71.148 flat angles P-C4'-P energy: -57.539 tors. eta vs tors. theta energy: -101.710 Dist. restrs. and SS energy: 3.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -1128.397129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.397129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.187306 (E_RNA) where: Base-Base interactions energy: -806.645 where: short stacking energy: -341.864 Base-Backbone interact. energy: 1.030 local terms energy: -330.572497 where: bonds (distance) C4'-P energy: -72.525 bonds (distance) P-C4' energy: -54.583 flat angles C4'-P-C4' energy: -75.763 flat angles P-C4'-P energy: -43.022 tors. eta vs tors. theta energy: -84.680 Dist. restrs. and SS energy: 7.790 (S_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: 37 Temperature: 1.200000 Total energy: -1106.972018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.972018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.682630 (E_RNA) where: Base-Base interactions energy: -768.425 where: short stacking energy: -308.795 Base-Backbone interact. energy: -0.953 local terms energy: -340.305061 where: bonds (distance) C4'-P energy: -61.784 bonds (distance) P-C4' energy: -69.365 flat angles C4'-P-C4' energy: -70.289 flat angles P-C4'-P energy: -50.261 tors. eta vs tors. theta energy: -88.606 Dist. restrs. and SS energy: 2.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -1012.539766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.539766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.545731 (E_RNA) where: Base-Base interactions energy: -723.129 where: short stacking energy: -286.690 Base-Backbone interact. energy: -2.614 local terms energy: -299.802897 where: bonds (distance) C4'-P energy: -48.632 bonds (distance) P-C4' energy: -67.628 flat angles C4'-P-C4' energy: -76.163 flat angles P-C4'-P energy: -38.216 tors. eta vs tors. theta energy: -69.163 Dist. restrs. and SS energy: 13.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -975.830933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.830933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.516501 (E_RNA) where: Base-Base interactions energy: -696.667 where: short stacking energy: -264.945 Base-Backbone interact. energy: 0.167 local terms energy: -288.016528 where: bonds (distance) C4'-P energy: -62.457 bonds (distance) P-C4' energy: -64.562 flat angles C4'-P-C4' energy: -58.443 flat angles P-C4'-P energy: -38.278 tors. eta vs tors. theta energy: -64.277 Dist. restrs. and SS energy: 8.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -900.863765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.863765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.651490 (E_RNA) where: Base-Base interactions energy: -634.021 where: short stacking energy: -256.632 Base-Backbone interact. energy: -1.854 local terms energy: -276.776416 where: bonds (distance) C4'-P energy: -46.766 bonds (distance) P-C4' energy: -64.384 flat angles C4'-P-C4' energy: -67.797 flat angles P-C4'-P energy: -42.816 tors. eta vs tors. theta energy: -55.013 Dist. restrs. and SS energy: 11.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1325.131138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.131138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.736985 (E_RNA) where: Base-Base interactions energy: -949.454 where: short stacking energy: -377.078 Base-Backbone interact. energy: -0.529 local terms energy: -376.754576 where: bonds (distance) C4'-P energy: -79.099 bonds (distance) P-C4' energy: -66.257 flat angles C4'-P-C4' energy: -75.862 flat angles P-C4'-P energy: -50.385 tors. eta vs tors. theta energy: -105.152 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -1307.570219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.570219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.682910 (E_RNA) where: Base-Base interactions energy: -917.146 where: short stacking energy: -394.856 Base-Backbone interact. energy: -1.596 local terms energy: -397.941076 where: bonds (distance) C4'-P energy: -74.321 bonds (distance) P-C4' energy: -70.054 flat angles C4'-P-C4' energy: -88.238 flat angles P-C4'-P energy: -53.906 tors. eta vs tors. theta energy: -111.422 Dist. restrs. and SS energy: 9.113 (S_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: 38 Temperature: 1.000000 Total energy: -1242.269543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.269543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.038896 (E_RNA) where: Base-Base interactions energy: -883.249 where: short stacking energy: -354.090 Base-Backbone interact. energy: -1.577 local terms energy: -358.212987 where: bonds (distance) C4'-P energy: -62.447 bonds (distance) P-C4' energy: -69.449 flat angles C4'-P-C4' energy: -78.045 flat angles P-C4'-P energy: -54.059 tors. eta vs tors. theta energy: -94.212 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -1197.186872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.186872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.593467 (E_RNA) where: Base-Base interactions energy: -835.882 where: short stacking energy: -356.252 Base-Backbone interact. energy: -0.723 local terms energy: -361.988804 where: bonds (distance) C4'-P energy: -72.707 bonds (distance) P-C4' energy: -74.477 flat angles C4'-P-C4' energy: -71.539 flat angles P-C4'-P energy: -52.895 tors. eta vs tors. theta energy: -90.371 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -1236.739596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.739596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.236054 (E_RNA) where: Base-Base interactions energy: -858.741 where: short stacking energy: -351.197 Base-Backbone interact. energy: -1.034 local terms energy: -379.461080 where: bonds (distance) C4'-P energy: -72.888 bonds (distance) P-C4' energy: -78.637 flat angles C4'-P-C4' energy: -76.121 flat angles P-C4'-P energy: -53.222 tors. eta vs tors. theta energy: -98.592 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -1126.989758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.989758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.060607 (E_RNA) where: Base-Base interactions energy: -804.013 where: short stacking energy: -327.101 Base-Backbone interact. energy: -0.427 local terms energy: -327.620785 where: bonds (distance) C4'-P energy: -64.183 bonds (distance) P-C4' energy: -61.789 flat angles C4'-P-C4' energy: -70.692 flat angles P-C4'-P energy: -50.430 tors. eta vs tors. theta energy: -80.527 Dist. restrs. and SS energy: 5.071 (S_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: 38 Temperature: 1.200000 Total energy: -1052.838238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.838238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.203654 (E_RNA) where: Base-Base interactions energy: -754.104 where: short stacking energy: -305.911 Base-Backbone interact. energy: -0.643 local terms energy: -303.456874 where: bonds (distance) C4'-P energy: -55.255 bonds (distance) P-C4' energy: -63.424 flat angles C4'-P-C4' energy: -68.448 flat angles P-C4'-P energy: -46.589 tors. eta vs tors. theta energy: -69.742 Dist. restrs. and SS energy: 5.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -973.986134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.986134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.283907 (E_RNA) where: Base-Base interactions energy: -686.819 where: short stacking energy: -267.388 Base-Backbone interact. energy: 0.364 local terms energy: -305.828521 where: bonds (distance) C4'-P energy: -69.245 bonds (distance) P-C4' energy: -67.315 flat angles C4'-P-C4' energy: -75.005 flat angles P-C4'-P energy: -32.596 tors. eta vs tors. theta energy: -61.667 Dist. restrs. and SS energy: 18.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -1037.031498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.031498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.297359 (E_RNA) where: Base-Base interactions energy: -707.826 where: short stacking energy: -298.769 Base-Backbone interact. energy: 0.536 local terms energy: -336.007761 where: bonds (distance) C4'-P energy: -72.193 bonds (distance) P-C4' energy: -63.337 flat angles C4'-P-C4' energy: -78.499 flat angles P-C4'-P energy: -42.725 tors. eta vs tors. theta energy: -79.253 Dist. restrs. and SS energy: 6.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -880.580735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.580735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.949101 (E_RNA) where: Base-Base interactions energy: -629.900 where: short stacking energy: -269.384 Base-Backbone interact. energy: -1.784 local terms energy: -254.264612 where: bonds (distance) C4'-P energy: -50.144 bonds (distance) P-C4' energy: -44.183 flat angles C4'-P-C4' energy: -59.444 flat angles P-C4'-P energy: -42.631 tors. eta vs tors. theta energy: -57.862 Dist. restrs. and SS energy: 5.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1347.824098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.824098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.165959 (E_RNA) where: Base-Base interactions energy: -958.195 where: short stacking energy: -399.753 Base-Backbone interact. energy: -0.823 local terms energy: -391.148307 where: bonds (distance) C4'-P energy: -76.025 bonds (distance) P-C4' energy: -67.722 flat angles C4'-P-C4' energy: -83.341 flat angles P-C4'-P energy: -56.944 tors. eta vs tors. theta energy: -107.116 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -1318.884805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.884805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.209544 (E_RNA) where: Base-Base interactions energy: -907.744 where: short stacking energy: -403.116 Base-Backbone interact. energy: -2.500 local terms energy: -416.964964 where: bonds (distance) C4'-P energy: -85.521 bonds (distance) P-C4' energy: -73.988 flat angles C4'-P-C4' energy: -85.116 flat angles P-C4'-P energy: -56.588 tors. eta vs tors. theta energy: -115.753 Dist. restrs. and SS energy: 8.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -1241.422782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.422782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.518286 (E_RNA) where: Base-Base interactions energy: -864.003 where: short stacking energy: -374.722 Base-Backbone interact. energy: -0.616 local terms energy: -377.898942 where: bonds (distance) C4'-P energy: -71.402 bonds (distance) P-C4' energy: -63.061 flat angles C4'-P-C4' energy: -85.743 flat angles P-C4'-P energy: -61.546 tors. eta vs tors. theta energy: -96.147 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -1236.955928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.955928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.581921 (E_RNA) where: Base-Base interactions energy: -864.926 where: short stacking energy: -343.740 Base-Backbone interact. energy: -0.422 local terms energy: -373.233732 where: bonds (distance) C4'-P energy: -74.805 bonds (distance) P-C4' energy: -77.677 flat angles C4'-P-C4' energy: -77.857 flat angles P-C4'-P energy: -49.405 tors. eta vs tors. theta energy: -93.490 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -1179.804010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.804010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.560653 (E_RNA) where: Base-Base interactions energy: -824.315 where: short stacking energy: -341.086 Base-Backbone interact. energy: -2.642 local terms energy: -354.602749 where: bonds (distance) C4'-P energy: -81.870 bonds (distance) P-C4' energy: -61.872 flat angles C4'-P-C4' energy: -78.319 flat angles P-C4'-P energy: -46.910 tors. eta vs tors. theta energy: -85.632 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -1162.128060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.128060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.923604 (E_RNA) where: Base-Base interactions energy: -834.229 where: short stacking energy: -346.216 Base-Backbone interact. energy: 0.082 local terms energy: -330.776578 where: bonds (distance) C4'-P energy: -49.493 bonds (distance) P-C4' energy: -77.557 flat angles C4'-P-C4' energy: -72.175 flat angles P-C4'-P energy: -52.665 tors. eta vs tors. theta energy: -78.886 Dist. restrs. and SS energy: 2.796 (S_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: 39 Temperature: 1.200000 Total energy: -1054.934557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.934557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.904930 (E_RNA) where: Base-Base interactions energy: -746.570 where: short stacking energy: -309.201 Base-Backbone interact. energy: -2.279 local terms energy: -310.055932 where: bonds (distance) C4'-P energy: -66.244 bonds (distance) P-C4' energy: -55.685 flat angles C4'-P-C4' energy: -74.819 flat angles P-C4'-P energy: -45.277 tors. eta vs tors. theta energy: -68.031 Dist. restrs. and SS energy: 3.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -1013.482731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.482731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.360373 (E_RNA) where: Base-Base interactions energy: -715.090 where: short stacking energy: -314.716 Base-Backbone interact. energy: -2.262 local terms energy: -302.008388 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -68.964 flat angles C4'-P-C4' energy: -75.051 flat angles P-C4'-P energy: -35.078 tors. eta vs tors. theta energy: -69.480 Dist. restrs. and SS energy: 5.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -966.161085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.161085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.302872 (E_RNA) where: Base-Base interactions energy: -693.085 where: short stacking energy: -265.908 Base-Backbone interact. energy: 1.738 local terms energy: -278.955694 where: bonds (distance) C4'-P energy: -62.567 bonds (distance) P-C4' energy: -60.558 flat angles C4'-P-C4' energy: -66.640 flat angles P-C4'-P energy: -32.372 tors. eta vs tors. theta energy: -56.819 Dist. restrs. and SS energy: 4.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -953.905422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.905422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.132200 (E_RNA) where: Base-Base interactions energy: -672.606 where: short stacking energy: -254.869 Base-Backbone interact. energy: -1.493 local terms energy: -282.032682 where: bonds (distance) C4'-P energy: -68.483 bonds (distance) P-C4' energy: -54.716 flat angles C4'-P-C4' energy: -59.565 flat angles P-C4'-P energy: -33.118 tors. eta vs tors. theta energy: -66.150 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1327.357346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.357346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.293928 (E_RNA) where: Base-Base interactions energy: -930.919 where: short stacking energy: -396.329 Base-Backbone interact. energy: -0.254 local terms energy: -403.121708 where: bonds (distance) C4'-P energy: -64.601 bonds (distance) P-C4' energy: -81.463 flat angles C4'-P-C4' energy: -87.675 flat angles P-C4'-P energy: -61.604 tors. eta vs tors. theta energy: -107.778 Dist. restrs. and SS energy: 6.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -1309.763669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.763669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.805063 (E_RNA) where: Base-Base interactions energy: -935.218 where: short stacking energy: -378.263 Base-Backbone interact. energy: -2.362 local terms energy: -373.224750 where: bonds (distance) C4'-P energy: -73.789 bonds (distance) P-C4' energy: -75.387 flat angles C4'-P-C4' energy: -80.961 flat angles P-C4'-P energy: -47.857 tors. eta vs tors. theta energy: -95.231 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -1282.777053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.777053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.377060 (E_RNA) where: Base-Base interactions energy: -892.114 where: short stacking energy: -364.722 Base-Backbone interact. energy: -2.160 local terms energy: -391.103501 where: bonds (distance) C4'-P energy: -78.057 bonds (distance) P-C4' energy: -74.688 flat angles C4'-P-C4' energy: -86.752 flat angles P-C4'-P energy: -55.133 tors. eta vs tors. theta energy: -96.474 Dist. restrs. and SS energy: 2.600 (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: 40 Temperature: 1.050000 Total energy: -1210.373840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.373840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.708811 (E_RNA) where: Base-Base interactions energy: -847.020 where: short stacking energy: -361.851 Base-Backbone interact. energy: 1.019 local terms energy: -364.708276 where: bonds (distance) C4'-P energy: -65.981 bonds (distance) P-C4' energy: -65.474 flat angles C4'-P-C4' energy: -78.289 flat angles P-C4'-P energy: -53.680 tors. eta vs tors. theta energy: -101.283 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -1148.106274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.106274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.523907 (E_RNA) where: Base-Base interactions energy: -800.194 where: short stacking energy: -327.248 Base-Backbone interact. energy: 0.721 local terms energy: -351.051088 where: bonds (distance) C4'-P energy: -64.594 bonds (distance) P-C4' energy: -70.964 flat angles C4'-P-C4' energy: -84.115 flat angles P-C4'-P energy: -43.369 tors. eta vs tors. theta energy: -88.009 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -1141.745923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.745923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.202858 (E_RNA) where: Base-Base interactions energy: -815.587 where: short stacking energy: -334.279 Base-Backbone interact. energy: -1.303 local terms energy: -331.312222 where: bonds (distance) C4'-P energy: -64.815 bonds (distance) P-C4' energy: -72.241 flat angles C4'-P-C4' energy: -66.415 flat angles P-C4'-P energy: -44.563 tors. eta vs tors. theta energy: -83.278 Dist. restrs. and SS energy: 6.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -1127.206240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.206240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.796304 (E_RNA) where: Base-Base interactions energy: -779.353 where: short stacking energy: -317.231 Base-Backbone interact. energy: -1.265 local terms energy: -348.178107 where: bonds (distance) C4'-P energy: -55.664 bonds (distance) P-C4' energy: -67.718 flat angles C4'-P-C4' energy: -78.770 flat angles P-C4'-P energy: -47.180 tors. eta vs tors. theta energy: -98.846 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -1035.017043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.017043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.662911 (E_RNA) where: Base-Base interactions energy: -741.797 where: short stacking energy: -295.697 Base-Backbone interact. energy: -1.756 local terms energy: -297.109837 where: bonds (distance) C4'-P energy: -54.822 bonds (distance) P-C4' energy: -67.956 flat angles C4'-P-C4' energy: -72.104 flat angles P-C4'-P energy: -29.163 tors. eta vs tors. theta energy: -73.065 Dist. restrs. and SS energy: 5.646 (S_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: 40 Temperature: 1.300000 Total energy: -1036.361114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.361114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.694378 (E_RNA) where: Base-Base interactions energy: -728.961 where: short stacking energy: -294.209 Base-Backbone interact. energy: 2.809 local terms energy: -317.542259 where: bonds (distance) C4'-P energy: -71.076 bonds (distance) P-C4' energy: -63.707 flat angles C4'-P-C4' energy: -76.506 flat angles P-C4'-P energy: -32.730 tors. eta vs tors. theta energy: -73.523 Dist. restrs. and SS energy: 7.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -958.822788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.822788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.423199 (E_RNA) where: Base-Base interactions energy: -684.051 where: short stacking energy: -267.567 Base-Backbone interact. energy: -0.697 local terms energy: -276.675454 where: bonds (distance) C4'-P energy: -54.702 bonds (distance) P-C4' energy: -65.642 flat angles C4'-P-C4' energy: -55.708 flat angles P-C4'-P energy: -39.660 tors. eta vs tors. theta energy: -60.964 Dist. restrs. and SS energy: 2.600 (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: 41 Temperature: 0.900000 Total energy: -1324.446509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.446509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.528542 (E_RNA) where: Base-Base interactions energy: -930.919 where: short stacking energy: -406.087 Base-Backbone interact. energy: -0.932 local terms energy: -399.677499 where: bonds (distance) C4'-P energy: -79.822 bonds (distance) P-C4' energy: -69.322 flat angles C4'-P-C4' energy: -84.169 flat angles P-C4'-P energy: -56.684 tors. eta vs tors. theta energy: -109.680 Dist. restrs. and SS energy: 7.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -1289.820973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.820973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.046544 (E_RNA) where: Base-Base interactions energy: -921.208 where: short stacking energy: -379.855 Base-Backbone interact. energy: -0.904 local terms energy: -368.933834 where: bonds (distance) C4'-P energy: -72.573 bonds (distance) P-C4' energy: -70.003 flat angles C4'-P-C4' energy: -77.394 flat angles P-C4'-P energy: -53.366 tors. eta vs tors. theta energy: -95.597 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -1308.137819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.137819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.564611 (E_RNA) where: Base-Base interactions energy: -929.466 where: short stacking energy: -368.138 Base-Backbone interact. energy: -1.279 local terms energy: -379.820060 where: bonds (distance) C4'-P energy: -70.017 bonds (distance) P-C4' energy: -74.791 flat angles C4'-P-C4' energy: -76.454 flat angles P-C4'-P energy: -61.537 tors. eta vs tors. theta energy: -97.020 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -1204.900284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.900284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.231434 (E_RNA) where: Base-Base interactions energy: -826.230 where: short stacking energy: -342.541 Base-Backbone interact. energy: -3.171 local terms energy: -376.830275 where: bonds (distance) C4'-P energy: -73.030 bonds (distance) P-C4' energy: -78.639 flat angles C4'-P-C4' energy: -77.018 flat angles P-C4'-P energy: -47.971 tors. eta vs tors. theta energy: -100.172 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -1197.487421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.487421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.420820 (E_RNA) where: Base-Base interactions energy: -826.803 where: short stacking energy: -340.043 Base-Backbone interact. energy: 0.159 local terms energy: -372.776977 where: bonds (distance) C4'-P energy: -73.222 bonds (distance) P-C4' energy: -74.442 flat angles C4'-P-C4' energy: -77.507 flat angles P-C4'-P energy: -54.345 tors. eta vs tors. theta energy: -93.262 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -1119.753971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.753971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.419700 (E_RNA) where: Base-Base interactions energy: -781.528 where: short stacking energy: -324.627 Base-Backbone interact. energy: 0.397 local terms energy: -343.289164 where: bonds (distance) C4'-P energy: -68.478 bonds (distance) P-C4' energy: -61.468 flat angles C4'-P-C4' energy: -77.979 flat angles P-C4'-P energy: -53.550 tors. eta vs tors. theta energy: -81.814 Dist. restrs. and SS energy: 4.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -1112.121263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.121263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.942496 (E_RNA) where: Base-Base interactions energy: -782.654 where: short stacking energy: -323.922 Base-Backbone interact. energy: -1.617 local terms energy: -330.671439 where: bonds (distance) C4'-P energy: -60.588 bonds (distance) P-C4' energy: -60.560 flat angles C4'-P-C4' energy: -79.069 flat angles P-C4'-P energy: -40.068 tors. eta vs tors. theta energy: -90.387 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -1064.472924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.472924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.672945 (E_RNA) where: Base-Base interactions energy: -745.454 where: short stacking energy: -294.624 Base-Backbone interact. energy: -1.072 local terms energy: -320.147177 where: bonds (distance) C4'-P energy: -61.389 bonds (distance) P-C4' energy: -71.869 flat angles C4'-P-C4' energy: -70.350 flat angles P-C4'-P energy: -50.657 tors. eta vs tors. theta energy: -65.883 Dist. restrs. and SS energy: 2.200 (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: 41 Temperature: 1.300000 Total energy: -1016.114861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.114861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.150414 (E_RNA) where: Base-Base interactions energy: -727.924 where: short stacking energy: -280.389 Base-Backbone interact. energy: -1.972 local terms energy: -294.254528 where: bonds (distance) C4'-P energy: -58.958 bonds (distance) P-C4' energy: -54.699 flat angles C4'-P-C4' energy: -63.351 flat angles P-C4'-P energy: -53.519 tors. eta vs tors. theta energy: -63.728 Dist. restrs. and SS energy: 8.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -931.185265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.185265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.326917 (E_RNA) where: Base-Base interactions energy: -651.712 where: short stacking energy: -253.651 Base-Backbone interact. energy: 0.092 local terms energy: -286.706944 where: bonds (distance) C4'-P energy: -53.768 bonds (distance) P-C4' energy: -57.449 flat angles C4'-P-C4' energy: -62.765 flat angles P-C4'-P energy: -51.643 tors. eta vs tors. theta energy: -61.082 Dist. restrs. and SS energy: 7.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1338.642315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.642315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.001521 (E_RNA) where: Base-Base interactions energy: -959.799 where: short stacking energy: -405.949 Base-Backbone interact. energy: -2.151 local terms energy: -383.051509 where: bonds (distance) C4'-P energy: -62.742 bonds (distance) P-C4' energy: -76.389 flat angles C4'-P-C4' energy: -82.060 flat angles P-C4'-P energy: -51.987 tors. eta vs tors. theta energy: -109.874 Dist. restrs. and SS energy: 6.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -1316.455864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.455864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.533322 (E_RNA) where: Base-Base interactions energy: -936.738 where: short stacking energy: -382.565 Base-Backbone interact. energy: 0.325 local terms energy: -383.120500 where: bonds (distance) C4'-P energy: -66.410 bonds (distance) P-C4' energy: -73.103 flat angles C4'-P-C4' energy: -88.791 flat angles P-C4'-P energy: -49.489 tors. eta vs tors. theta energy: -105.327 Dist. restrs. and SS energy: 3.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -1287.901641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.901641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.721220 (E_RNA) where: Base-Base interactions energy: -897.657 where: short stacking energy: -375.132 Base-Backbone interact. energy: -3.137 local terms energy: -388.926516 where: bonds (distance) C4'-P energy: -68.456 bonds (distance) P-C4' energy: -78.522 flat angles C4'-P-C4' energy: -88.536 flat angles P-C4'-P energy: -51.799 tors. eta vs tors. theta energy: -101.613 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -1236.490585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.490585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.106464 (E_RNA) where: Base-Base interactions energy: -856.784 where: short stacking energy: -351.611 Base-Backbone interact. energy: -1.432 local terms energy: -379.890284 where: bonds (distance) C4'-P energy: -80.254 bonds (distance) P-C4' energy: -77.009 flat angles C4'-P-C4' energy: -78.805 flat angles P-C4'-P energy: -54.075 tors. eta vs tors. theta energy: -89.747 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -1144.397506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.397506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.671841 (E_RNA) where: Base-Base interactions energy: -799.821 where: short stacking energy: -328.648 Base-Backbone interact. energy: -2.288 local terms energy: -343.563672 where: bonds (distance) C4'-P energy: -73.148 bonds (distance) P-C4' energy: -69.099 flat angles C4'-P-C4' energy: -64.996 flat angles P-C4'-P energy: -48.652 tors. eta vs tors. theta energy: -87.669 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -1121.580699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.580699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.729706 (E_RNA) where: Base-Base interactions energy: -788.504 where: short stacking energy: -320.866 Base-Backbone interact. energy: -2.227 local terms energy: -332.998635 where: bonds (distance) C4'-P energy: -61.698 bonds (distance) P-C4' energy: -78.732 flat angles C4'-P-C4' energy: -68.948 flat angles P-C4'-P energy: -47.377 tors. eta vs tors. theta energy: -76.244 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -1101.077569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.077569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.184139 (E_RNA) where: Base-Base interactions energy: -776.600 where: short stacking energy: -312.368 Base-Backbone interact. energy: -0.608 local terms energy: -325.975899 where: bonds (distance) C4'-P energy: -58.841 bonds (distance) P-C4' energy: -64.410 flat angles C4'-P-C4' energy: -61.072 flat angles P-C4'-P energy: -56.528 tors. eta vs tors. theta energy: -85.125 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -1054.503554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.503554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.982357 (E_RNA) where: Base-Base interactions energy: -735.553 where: short stacking energy: -302.426 Base-Backbone interact. energy: -1.054 local terms energy: -328.375234 where: bonds (distance) C4'-P energy: -63.191 bonds (distance) P-C4' energy: -67.521 flat angles C4'-P-C4' energy: -78.243 flat angles P-C4'-P energy: -45.823 tors. eta vs tors. theta energy: -73.598 Dist. restrs. and SS energy: 10.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -1001.251896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.251896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.843183 (E_RNA) where: Base-Base interactions energy: -685.626 where: short stacking energy: -289.283 Base-Backbone interact. energy: -0.642 local terms energy: -317.575391 where: bonds (distance) C4'-P energy: -50.321 bonds (distance) P-C4' energy: -62.299 flat angles C4'-P-C4' energy: -70.366 flat angles P-C4'-P energy: -50.319 tors. eta vs tors. theta energy: -84.269 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -997.759271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.759271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.243571 (E_RNA) where: Base-Base interactions energy: -682.375 where: short stacking energy: -266.189 Base-Backbone interact. energy: -0.812 local terms energy: -316.056478 where: bonds (distance) C4'-P energy: -72.352 bonds (distance) P-C4' energy: -73.635 flat angles C4'-P-C4' energy: -71.823 flat angles P-C4'-P energy: -39.853 tors. eta vs tors. theta energy: -58.393 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1345.023722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.023722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.323877 (E_RNA) where: Base-Base interactions energy: -929.708 where: short stacking energy: -393.718 Base-Backbone interact. energy: -2.684 local terms energy: -418.931880 where: bonds (distance) C4'-P energy: -83.450 bonds (distance) P-C4' energy: -78.389 flat angles C4'-P-C4' energy: -81.842 flat angles P-C4'-P energy: -63.746 tors. eta vs tors. theta energy: -111.503 Dist. restrs. and SS energy: 6.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -1326.636122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.636122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.950854 (E_RNA) where: Base-Base interactions energy: -940.323 where: short stacking energy: -371.217 Base-Backbone interact. energy: -1.883 local terms energy: -385.744802 where: bonds (distance) C4'-P energy: -77.596 bonds (distance) P-C4' energy: -72.580 flat angles C4'-P-C4' energy: -75.963 flat angles P-C4'-P energy: -62.429 tors. eta vs tors. theta energy: -97.177 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -1293.232100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.232100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.858406 (E_RNA) where: Base-Base interactions energy: -916.520 where: short stacking energy: -386.791 Base-Backbone interact. energy: -1.876 local terms energy: -377.462836 where: bonds (distance) C4'-P energy: -68.410 bonds (distance) P-C4' energy: -69.122 flat angles C4'-P-C4' energy: -82.336 flat angles P-C4'-P energy: -52.402 tors. eta vs tors. theta energy: -105.192 Dist. restrs. and SS energy: 2.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -1213.331587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.331587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.918866 (E_RNA) where: Base-Base interactions energy: -825.276 where: short stacking energy: -340.418 Base-Backbone interact. energy: -0.691 local terms energy: -389.951505 where: bonds (distance) C4'-P energy: -79.628 bonds (distance) P-C4' energy: -72.094 flat angles C4'-P-C4' energy: -79.510 flat angles P-C4'-P energy: -58.074 tors. eta vs tors. theta energy: -100.645 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -1179.675021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.675021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.662484 (E_RNA) where: Base-Base interactions energy: -822.520 where: short stacking energy: -338.764 Base-Backbone interact. energy: -2.876 local terms energy: -356.266025 where: bonds (distance) C4'-P energy: -57.516 bonds (distance) P-C4' energy: -65.551 flat angles C4'-P-C4' energy: -85.019 flat angles P-C4'-P energy: -54.812 tors. eta vs tors. theta energy: -93.368 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -1137.607816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.607816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.265519 (E_RNA) where: Base-Base interactions energy: -803.194 where: short stacking energy: -322.872 Base-Backbone interact. energy: -1.727 local terms energy: -334.343617 where: bonds (distance) C4'-P energy: -69.658 bonds (distance) P-C4' energy: -53.125 flat angles C4'-P-C4' energy: -77.232 flat angles P-C4'-P energy: -43.556 tors. eta vs tors. theta energy: -90.773 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -1058.375982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.375982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.543438 (E_RNA) where: Base-Base interactions energy: -748.929 where: short stacking energy: -317.542 Base-Backbone interact. energy: 0.873 local terms energy: -312.487176 where: bonds (distance) C4'-P energy: -58.029 bonds (distance) P-C4' energy: -72.907 flat angles C4'-P-C4' energy: -68.881 flat angles P-C4'-P energy: -43.063 tors. eta vs tors. theta energy: -69.607 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -1061.194512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.194512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.051572 (E_RNA) where: Base-Base interactions energy: -779.995 where: short stacking energy: -316.061 Base-Backbone interact. energy: -1.228 local terms energy: -287.828600 where: bonds (distance) C4'-P energy: -62.469 bonds (distance) P-C4' energy: -49.657 flat angles C4'-P-C4' energy: -73.629 flat angles P-C4'-P energy: -28.021 tors. eta vs tors. theta energy: -74.053 Dist. restrs. and SS energy: 7.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -994.514249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.514249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.412320 (E_RNA) where: Base-Base interactions energy: -697.638 where: short stacking energy: -277.861 Base-Backbone interact. energy: 1.380 local terms energy: -302.154422 where: bonds (distance) C4'-P energy: -62.612 bonds (distance) P-C4' energy: -66.119 flat angles C4'-P-C4' energy: -58.181 flat angles P-C4'-P energy: -45.226 tors. eta vs tors. theta energy: -70.016 Dist. restrs. and SS energy: 3.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -957.040848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.040848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.883771 (E_RNA) where: Base-Base interactions energy: -680.436 where: short stacking energy: -285.874 Base-Backbone interact. energy: -0.760 local terms energy: -280.688047 where: bonds (distance) C4'-P energy: -53.905 bonds (distance) P-C4' energy: -58.835 flat angles C4'-P-C4' energy: -76.612 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: -63.270 Dist. restrs. and SS energy: 4.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1332.838850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.838850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.355844 (E_RNA) where: Base-Base interactions energy: -946.027 where: short stacking energy: -410.524 Base-Backbone interact. energy: 0.090 local terms energy: -393.418840 where: bonds (distance) C4'-P energy: -59.904 bonds (distance) P-C4' energy: -80.391 flat angles C4'-P-C4' energy: -87.738 flat angles P-C4'-P energy: -56.454 tors. eta vs tors. theta energy: -108.931 Dist. restrs. and SS energy: 6.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -1320.370049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.370049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.900964 (E_RNA) where: Base-Base interactions energy: -937.766 where: short stacking energy: -384.518 Base-Backbone interact. energy: -2.406 local terms energy: -382.729080 where: bonds (distance) C4'-P energy: -57.451 bonds (distance) P-C4' energy: -72.406 flat angles C4'-P-C4' energy: -89.462 flat angles P-C4'-P energy: -60.155 tors. eta vs tors. theta energy: -103.255 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -1277.118766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.118766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.199103 (E_RNA) where: Base-Base interactions energy: -902.803 where: short stacking energy: -367.667 Base-Backbone interact. energy: -1.959 local terms energy: -375.437377 where: bonds (distance) C4'-P energy: -67.834 bonds (distance) P-C4' energy: -65.263 flat angles C4'-P-C4' energy: -85.204 flat angles P-C4'-P energy: -50.425 tors. eta vs tors. theta energy: -106.711 Dist. restrs. and SS energy: 3.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -1226.611692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.611692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.805466 (E_RNA) where: Base-Base interactions energy: -863.555 where: short stacking energy: -392.072 Base-Backbone interact. energy: 0.436 local terms energy: -367.685977 where: bonds (distance) C4'-P energy: -65.351 bonds (distance) P-C4' energy: -62.070 flat angles C4'-P-C4' energy: -79.088 flat angles P-C4'-P energy: -58.711 tors. eta vs tors. theta energy: -102.467 Dist. restrs. and SS energy: 4.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -1197.507673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.507673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.630684 (E_RNA) where: Base-Base interactions energy: -846.356 where: short stacking energy: -333.988 Base-Backbone interact. energy: -0.336 local terms energy: -351.938639 where: bonds (distance) C4'-P energy: -69.460 bonds (distance) P-C4' energy: -72.314 flat angles C4'-P-C4' energy: -81.608 flat angles P-C4'-P energy: -40.752 tors. eta vs tors. theta energy: -87.805 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -1125.090046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.090046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.673971 (E_RNA) where: Base-Base interactions energy: -794.658 where: short stacking energy: -301.325 Base-Backbone interact. energy: -0.121 local terms energy: -331.894903 where: bonds (distance) C4'-P energy: -68.264 bonds (distance) P-C4' energy: -61.897 flat angles C4'-P-C4' energy: -78.498 flat angles P-C4'-P energy: -44.484 tors. eta vs tors. theta energy: -78.752 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -1088.385883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.385883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.435648 (E_RNA) where: Base-Base interactions energy: -761.735 where: short stacking energy: -311.296 Base-Backbone interact. energy: -1.100 local terms energy: -327.601260 where: bonds (distance) C4'-P energy: -64.999 bonds (distance) P-C4' energy: -60.622 flat angles C4'-P-C4' energy: -74.164 flat angles P-C4'-P energy: -48.225 tors. eta vs tors. theta energy: -79.590 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -1090.332379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.332379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.262441 (E_RNA) where: Base-Base interactions energy: -777.232 where: short stacking energy: -305.778 Base-Backbone interact. energy: -1.595 local terms energy: -313.435867 where: bonds (distance) C4'-P energy: -56.645 bonds (distance) P-C4' energy: -63.249 flat angles C4'-P-C4' energy: -65.710 flat angles P-C4'-P energy: -47.303 tors. eta vs tors. theta energy: -80.529 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -1011.475433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.475433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.191635 (E_RNA) where: Base-Base interactions energy: -709.734 where: short stacking energy: -279.633 Base-Backbone interact. energy: -0.293 local terms energy: -309.165209 where: bonds (distance) C4'-P energy: -63.979 bonds (distance) P-C4' energy: -59.144 flat angles C4'-P-C4' energy: -75.184 flat angles P-C4'-P energy: -40.425 tors. eta vs tors. theta energy: -70.434 Dist. restrs. and SS energy: 7.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -954.554138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.554138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.784169 (E_RNA) where: Base-Base interactions energy: -671.332 where: short stacking energy: -279.640 Base-Backbone interact. energy: -1.405 local terms energy: -283.047203 where: bonds (distance) C4'-P energy: -50.828 bonds (distance) P-C4' energy: -66.600 flat angles C4'-P-C4' energy: -61.408 flat angles P-C4'-P energy: -44.231 tors. eta vs tors. theta energy: -59.980 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1338.286863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.286863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.867558 (E_RNA) where: Base-Base interactions energy: -936.740 where: short stacking energy: -408.066 Base-Backbone interact. energy: -0.527 local terms energy: -408.600675 where: bonds (distance) C4'-P energy: -74.966 bonds (distance) P-C4' energy: -78.764 flat angles C4'-P-C4' energy: -87.467 flat angles P-C4'-P energy: -54.710 tors. eta vs tors. theta energy: -112.694 Dist. restrs. and SS energy: 7.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -1339.486023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.486023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.337484 (E_RNA) where: Base-Base interactions energy: -957.678 where: short stacking energy: -399.544 Base-Backbone interact. energy: -0.984 local terms energy: -382.675429 where: bonds (distance) C4'-P energy: -68.011 bonds (distance) P-C4' energy: -70.499 flat angles C4'-P-C4' energy: -83.592 flat angles P-C4'-P energy: -50.603 tors. eta vs tors. theta energy: -109.970 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -1243.016640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.016640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.397050 (E_RNA) where: Base-Base interactions energy: -881.304 where: short stacking energy: -372.973 Base-Backbone interact. energy: -2.039 local terms energy: -362.053717 where: bonds (distance) C4'-P energy: -71.840 bonds (distance) P-C4' energy: -65.197 flat angles C4'-P-C4' energy: -74.002 flat angles P-C4'-P energy: -54.684 tors. eta vs tors. theta energy: -96.331 Dist. restrs. and SS energy: 2.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -1199.785168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.785168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.907536 (E_RNA) where: Base-Base interactions energy: -822.114 where: short stacking energy: -358.544 Base-Backbone interact. energy: -1.932 local terms energy: -377.861600 where: bonds (distance) C4'-P energy: -77.345 bonds (distance) P-C4' energy: -58.402 flat angles C4'-P-C4' energy: -90.113 flat angles P-C4'-P energy: -54.613 tors. eta vs tors. theta energy: -97.389 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -1219.482975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.482975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.243284 (E_RNA) where: Base-Base interactions energy: -856.123 where: short stacking energy: -359.961 Base-Backbone interact. energy: -3.144 local terms energy: -360.976845 where: bonds (distance) C4'-P energy: -67.803 bonds (distance) P-C4' energy: -64.498 flat angles C4'-P-C4' energy: -87.092 flat angles P-C4'-P energy: -51.930 tors. eta vs tors. theta energy: -89.654 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -1145.646401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.646401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.204012 (E_RNA) where: Base-Base interactions energy: -814.198 where: short stacking energy: -359.102 Base-Backbone interact. energy: -0.299 local terms energy: -333.706418 where: bonds (distance) C4'-P energy: -54.760 bonds (distance) P-C4' energy: -70.362 flat angles C4'-P-C4' energy: -74.895 flat angles P-C4'-P energy: -40.810 tors. eta vs tors. theta energy: -92.880 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -1090.612583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.612583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.135562 (E_RNA) where: Base-Base interactions energy: -765.383 where: short stacking energy: -341.335 Base-Backbone interact. energy: 2.945 local terms energy: -339.697943 where: bonds (distance) C4'-P energy: -61.348 bonds (distance) P-C4' energy: -60.667 flat angles C4'-P-C4' energy: -75.851 flat angles P-C4'-P energy: -58.885 tors. eta vs tors. theta energy: -82.948 Dist. restrs. and SS energy: 11.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -1076.539529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.539529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.713136 (E_RNA) where: Base-Base interactions energy: -743.376 where: short stacking energy: -309.247 Base-Backbone interact. energy: 2.614 local terms energy: -338.950453 where: bonds (distance) C4'-P energy: -61.783 bonds (distance) P-C4' energy: -77.073 flat angles C4'-P-C4' energy: -76.383 flat angles P-C4'-P energy: -35.871 tors. eta vs tors. theta energy: -87.840 Dist. restrs. and SS energy: 3.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -1019.314887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.314887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.518100 (E_RNA) where: Base-Base interactions energy: -737.754 where: short stacking energy: -283.645 Base-Backbone interact. energy: 1.189 local terms energy: -283.952156 where: bonds (distance) C4'-P energy: -41.351 bonds (distance) P-C4' energy: -59.165 flat angles C4'-P-C4' energy: -57.131 flat angles P-C4'-P energy: -53.827 tors. eta vs tors. theta energy: -72.479 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -964.852377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.852377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.845786 (E_RNA) where: Base-Base interactions energy: -667.141 where: short stacking energy: -267.111 Base-Backbone interact. energy: -0.996 local terms energy: -304.708817 where: bonds (distance) C4'-P energy: -60.950 bonds (distance) P-C4' energy: -60.562 flat angles C4'-P-C4' energy: -63.488 flat angles P-C4'-P energy: -50.823 tors. eta vs tors. theta energy: -68.886 Dist. restrs. and SS energy: 7.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1357.142289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.142289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.769333 (E_RNA) where: Base-Base interactions energy: -952.320 where: short stacking energy: -384.597 Base-Backbone interact. energy: -3.139 local terms energy: -404.309861 where: bonds (distance) C4'-P energy: -74.695 bonds (distance) P-C4' energy: -75.470 flat angles C4'-P-C4' energy: -85.212 flat angles P-C4'-P energy: -57.043 tors. eta vs tors. theta energy: -111.891 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -1322.478515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.478515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.103538 (E_RNA) where: Base-Base interactions energy: -915.385 where: short stacking energy: -407.000 Base-Backbone interact. energy: -1.791 local terms energy: -411.926833 where: bonds (distance) C4'-P energy: -71.125 bonds (distance) P-C4' energy: -79.789 flat angles C4'-P-C4' energy: -85.297 flat angles P-C4'-P energy: -65.550 tors. eta vs tors. theta energy: -110.165 Dist. restrs. and SS energy: 6.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -1249.848823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.848823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.765544 (E_RNA) where: Base-Base interactions energy: -888.749 where: short stacking energy: -351.038 Base-Backbone interact. energy: -0.579 local terms energy: -364.436684 where: bonds (distance) C4'-P energy: -66.107 bonds (distance) P-C4' energy: -70.576 flat angles C4'-P-C4' energy: -79.959 flat angles P-C4'-P energy: -57.265 tors. eta vs tors. theta energy: -90.530 Dist. restrs. and SS energy: 3.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -1221.802931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.802931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.750322 (E_RNA) where: Base-Base interactions energy: -852.853 where: short stacking energy: -364.434 Base-Backbone interact. energy: -1.814 local terms energy: -368.083230 where: bonds (distance) C4'-P energy: -57.690 bonds (distance) P-C4' energy: -73.037 flat angles C4'-P-C4' energy: -83.586 flat angles P-C4'-P energy: -47.603 tors. eta vs tors. theta energy: -106.167 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -1242.666106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.666106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.776443 (E_RNA) where: Base-Base interactions energy: -848.710 where: short stacking energy: -363.432 Base-Backbone interact. energy: -0.747 local terms energy: -394.319709 where: bonds (distance) C4'-P energy: -74.358 bonds (distance) P-C4' energy: -77.284 flat angles C4'-P-C4' energy: -86.714 flat angles P-C4'-P energy: -52.855 tors. eta vs tors. theta energy: -103.108 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -1133.144717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.144717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.375418 (E_RNA) where: Base-Base interactions energy: -816.461 where: short stacking energy: -329.630 Base-Backbone interact. energy: -0.315 local terms energy: -319.599083 where: bonds (distance) C4'-P energy: -68.474 bonds (distance) P-C4' energy: -55.687 flat angles C4'-P-C4' energy: -73.995 flat angles P-C4'-P energy: -40.549 tors. eta vs tors. theta energy: -80.894 Dist. restrs. and SS energy: 3.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -1138.626017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.626017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.198757 (E_RNA) where: Base-Base interactions energy: -817.389 where: short stacking energy: -342.224 Base-Backbone interact. energy: 1.346 local terms energy: -324.156210 where: bonds (distance) C4'-P energy: -61.646 bonds (distance) P-C4' energy: -65.516 flat angles C4'-P-C4' energy: -64.163 flat angles P-C4'-P energy: -54.060 tors. eta vs tors. theta energy: -78.770 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -1094.188262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.188262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.891932 (E_RNA) where: Base-Base interactions energy: -747.103 where: short stacking energy: -319.475 Base-Backbone interact. energy: -1.914 local terms energy: -349.874947 where: bonds (distance) C4'-P energy: -69.812 bonds (distance) P-C4' energy: -59.493 flat angles C4'-P-C4' energy: -82.472 flat angles P-C4'-P energy: -45.679 tors. eta vs tors. theta energy: -92.418 Dist. restrs. and SS energy: 4.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -965.297471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.297471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.869119 (E_RNA) where: Base-Base interactions energy: -684.717 where: short stacking energy: -264.012 Base-Backbone interact. energy: -0.166 local terms energy: -281.985845 where: bonds (distance) C4'-P energy: -48.655 bonds (distance) P-C4' energy: -69.364 flat angles C4'-P-C4' energy: -68.375 flat angles P-C4'-P energy: -41.751 tors. eta vs tors. theta energy: -53.841 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -1013.049280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.049280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.622003 (E_RNA) where: Base-Base interactions energy: -712.105 where: short stacking energy: -277.530 Base-Backbone interact. energy: -0.254 local terms energy: -304.262158 where: bonds (distance) C4'-P energy: -61.585 bonds (distance) P-C4' energy: -70.028 flat angles C4'-P-C4' energy: -76.018 flat angles P-C4'-P energy: -48.376 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 3.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1347.472237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.472237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.469825 (E_RNA) where: Base-Base interactions energy: -957.473 where: short stacking energy: -384.078 Base-Backbone interact. energy: -2.923 local terms energy: -388.074042 where: bonds (distance) C4'-P energy: -75.539 bonds (distance) P-C4' energy: -71.094 flat angles C4'-P-C4' energy: -85.671 flat angles P-C4'-P energy: -55.756 tors. eta vs tors. theta energy: -100.014 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -1339.811073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.811073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.221209 (E_RNA) where: Base-Base interactions energy: -955.280 where: short stacking energy: -411.409 Base-Backbone interact. energy: -1.813 local terms energy: -389.128342 where: bonds (distance) C4'-P energy: -68.438 bonds (distance) P-C4' energy: -69.902 flat angles C4'-P-C4' energy: -80.429 flat angles P-C4'-P energy: -56.037 tors. eta vs tors. theta energy: -114.322 Dist. restrs. and SS energy: 6.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -1275.411424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.411424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.780996 (E_RNA) where: Base-Base interactions energy: -898.523 where: short stacking energy: -357.961 Base-Backbone interact. energy: -2.094 local terms energy: -377.164409 where: bonds (distance) C4'-P energy: -75.797 bonds (distance) P-C4' energy: -83.089 flat angles C4'-P-C4' energy: -74.694 flat angles P-C4'-P energy: -46.313 tors. eta vs tors. theta energy: -97.272 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -1220.606708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.606708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.008030 (E_RNA) where: Base-Base interactions energy: -855.648 where: short stacking energy: -361.724 Base-Backbone interact. energy: -0.039 local terms energy: -365.321875 where: bonds (distance) C4'-P energy: -61.501 bonds (distance) P-C4' energy: -69.147 flat angles C4'-P-C4' energy: -73.798 flat angles P-C4'-P energy: -57.941 tors. eta vs tors. theta energy: -102.936 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -1196.232582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.232582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.682625 (E_RNA) where: Base-Base interactions energy: -828.967 where: short stacking energy: -339.323 Base-Backbone interact. energy: -0.550 local terms energy: -369.165827 where: bonds (distance) C4'-P energy: -72.405 bonds (distance) P-C4' energy: -66.422 flat angles C4'-P-C4' energy: -71.068 flat angles P-C4'-P energy: -55.130 tors. eta vs tors. theta energy: -104.141 Dist. restrs. and SS energy: 2.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -1104.307480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.307480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.170573 (E_RNA) where: Base-Base interactions energy: -776.767 where: short stacking energy: -314.955 Base-Backbone interact. energy: -1.812 local terms energy: -332.591460 where: bonds (distance) C4'-P energy: -62.752 bonds (distance) P-C4' energy: -72.491 flat angles C4'-P-C4' energy: -73.102 flat angles P-C4'-P energy: -41.396 tors. eta vs tors. theta energy: -82.850 Dist. restrs. and SS energy: 6.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -1123.443541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.443541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.694413 (E_RNA) where: Base-Base interactions energy: -809.474 where: short stacking energy: -326.236 Base-Backbone interact. energy: -3.314 local terms energy: -317.906187 where: bonds (distance) C4'-P energy: -48.716 bonds (distance) P-C4' energy: -60.203 flat angles C4'-P-C4' energy: -78.893 flat angles P-C4'-P energy: -44.435 tors. eta vs tors. theta energy: -85.659 Dist. restrs. and SS energy: 7.251 (S_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: 47 Temperature: 1.250000 Total energy: -1051.454811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.454811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.022293 (E_RNA) where: Base-Base interactions energy: -749.045 where: short stacking energy: -293.899 Base-Backbone interact. energy: -1.770 local terms energy: -304.207007 where: bonds (distance) C4'-P energy: -70.077 bonds (distance) P-C4' energy: -56.855 flat angles C4'-P-C4' energy: -61.678 flat angles P-C4'-P energy: -38.236 tors. eta vs tors. theta energy: -77.360 Dist. restrs. and SS energy: 3.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -1006.834225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.834225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.286700 (E_RNA) where: Base-Base interactions energy: -727.953 where: short stacking energy: -294.173 Base-Backbone interact. energy: 2.675 local terms energy: -284.008577 where: bonds (distance) C4'-P energy: -52.975 bonds (distance) P-C4' energy: -55.405 flat angles C4'-P-C4' energy: -65.649 flat angles P-C4'-P energy: -44.412 tors. eta vs tors. theta energy: -65.568 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -961.312950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.312950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.307619 (E_RNA) where: Base-Base interactions energy: -684.261 where: short stacking energy: -268.400 Base-Backbone interact. energy: -1.501 local terms energy: -281.546146 where: bonds (distance) C4'-P energy: -59.594 bonds (distance) P-C4' energy: -52.020 flat angles C4'-P-C4' energy: -70.458 flat angles P-C4'-P energy: -39.305 tors. eta vs tors. theta energy: -60.168 Dist. restrs. and SS energy: 5.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1354.198941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.198941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.478392 (E_RNA) where: Base-Base interactions energy: -960.205 where: short stacking energy: -393.493 Base-Backbone interact. energy: -3.034 local terms energy: -392.239329 where: bonds (distance) C4'-P energy: -70.511 bonds (distance) P-C4' energy: -75.219 flat angles C4'-P-C4' energy: -84.598 flat angles P-C4'-P energy: -61.981 tors. eta vs tors. theta energy: -99.930 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -1301.320672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.320672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.585123 (E_RNA) where: Base-Base interactions energy: -903.515 where: short stacking energy: -380.161 Base-Backbone interact. energy: -2.706 local terms energy: -401.364181 where: bonds (distance) C4'-P energy: -73.510 bonds (distance) P-C4' energy: -76.317 flat angles C4'-P-C4' energy: -88.852 flat angles P-C4'-P energy: -56.568 tors. eta vs tors. theta energy: -106.117 Dist. restrs. and SS energy: 6.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -1266.980868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.980868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.557132 (E_RNA) where: Base-Base interactions energy: -908.727 where: short stacking energy: -362.227 Base-Backbone interact. energy: -2.407 local terms energy: -357.422807 where: bonds (distance) C4'-P energy: -67.068 bonds (distance) P-C4' energy: -66.715 flat angles C4'-P-C4' energy: -79.206 flat angles P-C4'-P energy: -44.591 tors. eta vs tors. theta energy: -99.843 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -1235.769874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.769874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.646126 (E_RNA) where: Base-Base interactions energy: -879.287 where: short stacking energy: -369.856 Base-Backbone interact. energy: -0.791 local terms energy: -356.567992 where: bonds (distance) C4'-P energy: -64.487 bonds (distance) P-C4' energy: -74.520 flat angles C4'-P-C4' energy: -74.896 flat angles P-C4'-P energy: -50.699 tors. eta vs tors. theta energy: -91.965 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -1187.825005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.825005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.476916 (E_RNA) where: Base-Base interactions energy: -832.111 where: short stacking energy: -365.657 Base-Backbone interact. energy: -0.208 local terms energy: -358.157407 where: bonds (distance) C4'-P energy: -62.132 bonds (distance) P-C4' energy: -63.879 flat angles C4'-P-C4' energy: -73.064 flat angles P-C4'-P energy: -51.485 tors. eta vs tors. theta energy: -107.598 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -1109.608505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.608505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.747211 (E_RNA) where: Base-Base interactions energy: -773.027 where: short stacking energy: -319.051 Base-Backbone interact. energy: -2.394 local terms energy: -340.326663 where: bonds (distance) C4'-P energy: -63.712 bonds (distance) P-C4' energy: -65.544 flat angles C4'-P-C4' energy: -84.091 flat angles P-C4'-P energy: -53.709 tors. eta vs tors. theta energy: -73.271 Dist. restrs. and SS energy: 6.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -1088.205044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.205044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.349635 (E_RNA) where: Base-Base interactions energy: -772.617 where: short stacking energy: -309.050 Base-Backbone interact. energy: -0.218 local terms energy: -322.514687 where: bonds (distance) C4'-P energy: -65.310 bonds (distance) P-C4' energy: -56.854 flat angles C4'-P-C4' energy: -79.190 flat angles P-C4'-P energy: -37.854 tors. eta vs tors. theta energy: -83.307 Dist. restrs. and SS energy: 7.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -1085.917226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.917226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.879836 (E_RNA) where: Base-Base interactions energy: -770.137 where: short stacking energy: -304.347 Base-Backbone interact. energy: -2.354 local terms energy: -314.388543 where: bonds (distance) C4'-P energy: -55.217 bonds (distance) P-C4' energy: -63.770 flat angles C4'-P-C4' energy: -71.783 flat angles P-C4'-P energy: -42.789 tors. eta vs tors. theta energy: -80.829 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -1033.697357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.697357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.785234 (E_RNA) where: Base-Base interactions energy: -712.884 where: short stacking energy: -298.065 Base-Backbone interact. energy: -0.736 local terms energy: -325.164312 where: bonds (distance) C4'-P energy: -65.912 bonds (distance) P-C4' energy: -64.480 flat angles C4'-P-C4' energy: -65.923 flat angles P-C4'-P energy: -48.573 tors. eta vs tors. theta energy: -80.276 Dist. restrs. and SS energy: 5.088 (S_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: 48 Temperature: 1.350000 Total energy: -969.066111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.066111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.445115 (E_RNA) where: Base-Base interactions energy: -679.261 where: short stacking energy: -275.970 Base-Backbone interact. energy: -2.137 local terms energy: -295.047009 where: bonds (distance) C4'-P energy: -50.990 bonds (distance) P-C4' energy: -63.664 flat angles C4'-P-C4' energy: -68.883 flat angles P-C4'-P energy: -45.448 tors. eta vs tors. theta energy: -66.062 Dist. restrs. and SS energy: 7.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1347.115316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.115316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.565808 (E_RNA) where: Base-Base interactions energy: -954.754 where: short stacking energy: -387.737 Base-Backbone interact. energy: -2.644 local terms energy: -391.167749 where: bonds (distance) C4'-P energy: -76.676 bonds (distance) P-C4' energy: -75.738 flat angles C4'-P-C4' energy: -85.148 flat angles P-C4'-P energy: -51.015 tors. eta vs tors. theta energy: -102.589 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -1318.295648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.295648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.957006 (E_RNA) where: Base-Base interactions energy: -916.602 where: short stacking energy: -402.871 Base-Backbone interact. energy: -0.570 local terms energy: -407.784540 where: bonds (distance) C4'-P energy: -71.643 bonds (distance) P-C4' energy: -75.963 flat angles C4'-P-C4' energy: -84.844 flat angles P-C4'-P energy: -69.091 tors. eta vs tors. theta energy: -106.243 Dist. restrs. and SS energy: 6.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -1258.448754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.448754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.341490 (E_RNA) where: Base-Base interactions energy: -884.117 where: short stacking energy: -347.253 Base-Backbone interact. energy: -2.159 local terms energy: -374.065859 where: bonds (distance) C4'-P energy: -70.428 bonds (distance) P-C4' energy: -74.522 flat angles C4'-P-C4' energy: -78.975 flat angles P-C4'-P energy: -54.824 tors. eta vs tors. theta energy: -95.316 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -1240.356900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.356900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.773680 (E_RNA) where: Base-Base interactions energy: -854.021 where: short stacking energy: -372.249 Base-Backbone interact. energy: -1.309 local terms energy: -385.443910 where: bonds (distance) C4'-P energy: -70.308 bonds (distance) P-C4' energy: -74.109 flat angles C4'-P-C4' energy: -83.394 flat angles P-C4'-P energy: -55.081 tors. eta vs tors. theta energy: -102.551 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -1190.449195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.449195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.418361 (E_RNA) where: Base-Base interactions energy: -848.403 where: short stacking energy: -351.126 Base-Backbone interact. energy: -0.343 local terms energy: -342.673260 where: bonds (distance) C4'-P energy: -57.830 bonds (distance) P-C4' energy: -69.798 flat angles C4'-P-C4' energy: -80.192 flat angles P-C4'-P energy: -37.635 tors. eta vs tors. theta energy: -97.219 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -1121.874359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.874359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.677574 (E_RNA) where: Base-Base interactions energy: -767.059 where: short stacking energy: -307.634 Base-Backbone interact. energy: 0.612 local terms energy: -357.230151 where: bonds (distance) C4'-P energy: -67.762 bonds (distance) P-C4' energy: -76.554 flat angles C4'-P-C4' energy: -82.181 flat angles P-C4'-P energy: -48.371 tors. eta vs tors. theta energy: -82.362 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -1099.831690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.831690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.644417 (E_RNA) where: Base-Base interactions energy: -771.705 where: short stacking energy: -314.423 Base-Backbone interact. energy: -1.336 local terms energy: -331.602956 where: bonds (distance) C4'-P energy: -69.793 bonds (distance) P-C4' energy: -70.558 flat angles C4'-P-C4' energy: -69.835 flat angles P-C4'-P energy: -44.845 tors. eta vs tors. theta energy: -76.572 Dist. restrs. and SS energy: 4.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -1062.415494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.415494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.663979 (E_RNA) where: Base-Base interactions energy: -754.464 where: short stacking energy: -291.129 Base-Backbone interact. energy: -1.118 local terms energy: -309.082197 where: bonds (distance) C4'-P energy: -67.195 bonds (distance) P-C4' energy: -68.993 flat angles C4'-P-C4' energy: -61.508 flat angles P-C4'-P energy: -41.274 tors. eta vs tors. theta energy: -70.111 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -987.974204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.974204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.180365 (E_RNA) where: Base-Base interactions energy: -695.719 where: short stacking energy: -296.631 Base-Backbone interact. energy: 1.039 local terms energy: -298.500136 where: bonds (distance) C4'-P energy: -56.233 bonds (distance) P-C4' energy: -65.244 flat angles C4'-P-C4' energy: -64.998 flat angles P-C4'-P energy: -43.425 tors. eta vs tors. theta energy: -68.601 Dist. restrs. and SS energy: 5.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -980.947781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.947781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.053388 (E_RNA) where: Base-Base interactions energy: -707.293 where: short stacking energy: -268.803 Base-Backbone interact. energy: -0.982 local terms energy: -277.778169 where: bonds (distance) C4'-P energy: -62.829 bonds (distance) P-C4' energy: -62.971 flat angles C4'-P-C4' energy: -60.108 flat angles P-C4'-P energy: -36.032 tors. eta vs tors. theta energy: -55.838 Dist. restrs. and SS energy: 5.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1335.456299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.456299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.624454 (E_RNA) where: Base-Base interactions energy: -949.709 where: short stacking energy: -390.788 Base-Backbone interact. energy: -1.431 local terms energy: -385.483771 where: bonds (distance) C4'-P energy: -68.565 bonds (distance) P-C4' energy: -76.380 flat angles C4'-P-C4' energy: -85.963 flat angles P-C4'-P energy: -53.022 tors. eta vs tors. theta energy: -101.555 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -1314.960519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.960519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.158833 (E_RNA) where: Base-Base interactions energy: -932.615 where: short stacking energy: -388.429 Base-Backbone interact. energy: -0.470 local terms energy: -389.073638 where: bonds (distance) C4'-P energy: -70.530 bonds (distance) P-C4' energy: -76.487 flat angles C4'-P-C4' energy: -78.131 flat angles P-C4'-P energy: -50.762 tors. eta vs tors. theta energy: -113.164 Dist. restrs. and SS energy: 7.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -1267.910307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.910307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.963699 (E_RNA) where: Base-Base interactions energy: -916.232 where: short stacking energy: -378.976 Base-Backbone interact. energy: -1.691 local terms energy: -353.040781 where: bonds (distance) C4'-P energy: -56.118 bonds (distance) P-C4' energy: -64.868 flat angles C4'-P-C4' energy: -83.896 flat angles P-C4'-P energy: -53.690 tors. eta vs tors. theta energy: -94.468 Dist. restrs. and SS energy: 3.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -1221.888895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.888895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.354931 (E_RNA) where: Base-Base interactions energy: -851.282 where: short stacking energy: -353.684 Base-Backbone interact. energy: -1.255 local terms energy: -370.818271 where: bonds (distance) C4'-P energy: -71.443 bonds (distance) P-C4' energy: -75.350 flat angles C4'-P-C4' energy: -74.593 flat angles P-C4'-P energy: -52.233 tors. eta vs tors. theta energy: -97.199 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -1212.073197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.073197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.110736 (E_RNA) where: Base-Base interactions energy: -849.526 where: short stacking energy: -366.488 Base-Backbone interact. energy: 0.758 local terms energy: -364.343255 where: bonds (distance) C4'-P energy: -59.605 bonds (distance) P-C4' energy: -67.944 flat angles C4'-P-C4' energy: -80.491 flat angles P-C4'-P energy: -58.324 tors. eta vs tors. theta energy: -97.980 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -1123.366207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.366207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.378401 (E_RNA) where: Base-Base interactions energy: -777.375 where: short stacking energy: -315.920 Base-Backbone interact. energy: -0.257 local terms energy: -346.746261 where: bonds (distance) C4'-P energy: -70.289 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -68.601 flat angles P-C4'-P energy: -47.861 tors. eta vs tors. theta energy: -83.056 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -1107.048568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.048568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.671333 (E_RNA) where: Base-Base interactions energy: -786.738 where: short stacking energy: -323.512 Base-Backbone interact. energy: 4.220 local terms energy: -327.153978 where: bonds (distance) C4'-P energy: -71.375 bonds (distance) P-C4' energy: -59.780 flat angles C4'-P-C4' energy: -65.787 flat angles P-C4'-P energy: -40.304 tors. eta vs tors. theta energy: -89.907 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -1060.333151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.333151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.554964 (E_RNA) where: Base-Base interactions energy: -759.528 where: short stacking energy: -313.223 Base-Backbone interact. energy: 3.900 local terms energy: -307.926440 where: bonds (distance) C4'-P energy: -48.345 bonds (distance) P-C4' energy: -61.911 flat angles C4'-P-C4' energy: -73.847 flat angles P-C4'-P energy: -41.922 tors. eta vs tors. theta energy: -81.902 Dist. restrs. and SS energy: 3.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -997.106195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.106195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.902821 (E_RNA) where: Base-Base interactions energy: -722.963 where: short stacking energy: -298.695 Base-Backbone interact. energy: -1.470 local terms energy: -281.470034 where: bonds (distance) C4'-P energy: -57.607 bonds (distance) P-C4' energy: -49.132 flat angles C4'-P-C4' energy: -56.577 flat angles P-C4'-P energy: -55.259 tors. eta vs tors. theta energy: -62.896 Dist. restrs. and SS energy: 8.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -994.007742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.007742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.561537 (E_RNA) where: Base-Base interactions energy: -685.644 where: short stacking energy: -281.147 Base-Backbone interact. energy: 1.393 local terms energy: -312.310853 where: bonds (distance) C4'-P energy: -64.391 bonds (distance) P-C4' energy: -54.891 flat angles C4'-P-C4' energy: -76.319 flat angles P-C4'-P energy: -45.894 tors. eta vs tors. theta energy: -70.816 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1349.202550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.202550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.094956 (E_RNA) where: Base-Base interactions energy: -964.254 where: short stacking energy: -401.823 Base-Backbone interact. energy: -1.994 local terms energy: -383.847402 where: bonds (distance) C4'-P energy: -73.835 bonds (distance) P-C4' energy: -66.487 flat angles C4'-P-C4' energy: -88.371 flat angles P-C4'-P energy: -53.711 tors. eta vs tors. theta energy: -101.443 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -1326.726271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.726271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.589133 (E_RNA) where: Base-Base interactions energy: -924.492 where: short stacking energy: -382.321 Base-Backbone interact. energy: -2.360 local terms energy: -405.737371 where: bonds (distance) C4'-P energy: -69.377 bonds (distance) P-C4' energy: -79.264 flat angles C4'-P-C4' energy: -88.884 flat angles P-C4'-P energy: -57.482 tors. eta vs tors. theta energy: -110.731 Dist. restrs. and SS energy: 5.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -1249.466111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.466111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.629919 (E_RNA) where: Base-Base interactions energy: -900.954 where: short stacking energy: -365.473 Base-Backbone interact. energy: -4.110 local terms energy: -348.566193 where: bonds (distance) C4'-P energy: -58.782 bonds (distance) P-C4' energy: -74.024 flat angles C4'-P-C4' energy: -71.401 flat angles P-C4'-P energy: -49.401 tors. eta vs tors. theta energy: -94.959 Dist. restrs. and SS energy: 4.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -1201.221265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.221265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.672802 (E_RNA) where: Base-Base interactions energy: -825.766 where: short stacking energy: -360.625 Base-Backbone interact. energy: -0.649 local terms energy: -376.258158 where: bonds (distance) C4'-P energy: -65.047 bonds (distance) P-C4' energy: -67.925 flat angles C4'-P-C4' energy: -82.832 flat angles P-C4'-P energy: -61.181 tors. eta vs tors. theta energy: -99.273 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -1209.792318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.792318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.745091 (E_RNA) where: Base-Base interactions energy: -843.489 where: short stacking energy: -358.761 Base-Backbone interact. energy: -3.299 local terms energy: -363.957234 where: bonds (distance) C4'-P energy: -66.454 bonds (distance) P-C4' energy: -66.153 flat angles C4'-P-C4' energy: -83.020 flat angles P-C4'-P energy: -56.615 tors. eta vs tors. theta energy: -91.716 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -1137.260435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.260435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.695362 (E_RNA) where: Base-Base interactions energy: -794.085 where: short stacking energy: -328.357 Base-Backbone interact. energy: -1.689 local terms energy: -345.921473 where: bonds (distance) C4'-P energy: -62.678 bonds (distance) P-C4' energy: -73.606 flat angles C4'-P-C4' energy: -72.142 flat angles P-C4'-P energy: -47.899 tors. eta vs tors. theta energy: -89.596 Dist. restrs. and SS energy: 4.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -1107.922601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.922601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.260927 (E_RNA) where: Base-Base interactions energy: -785.877 where: short stacking energy: -324.394 Base-Backbone interact. energy: -2.826 local terms energy: -321.557660 where: bonds (distance) C4'-P energy: -53.707 bonds (distance) P-C4' energy: -65.785 flat angles C4'-P-C4' energy: -72.773 flat angles P-C4'-P energy: -43.670 tors. eta vs tors. theta energy: -85.624 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -1011.282834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.282834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.771999 (E_RNA) where: Base-Base interactions energy: -703.392 where: short stacking energy: -262.374 Base-Backbone interact. energy: -0.403 local terms energy: -310.977031 where: bonds (distance) C4'-P energy: -70.169 bonds (distance) P-C4' energy: -72.571 flat angles C4'-P-C4' energy: -61.913 flat angles P-C4'-P energy: -48.042 tors. eta vs tors. theta energy: -58.282 Dist. restrs. and SS energy: 3.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -995.078987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.078987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.346604 (E_RNA) where: Base-Base interactions energy: -698.214 where: short stacking energy: -305.829 Base-Backbone interact. energy: -1.865 local terms energy: -298.268050 where: bonds (distance) C4'-P energy: -49.386 bonds (distance) P-C4' energy: -59.161 flat angles C4'-P-C4' energy: -71.237 flat angles P-C4'-P energy: -44.513 tors. eta vs tors. theta energy: -73.971 Dist. restrs. and SS energy: 3.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -1018.109864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.109864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.869971 (E_RNA) where: Base-Base interactions energy: -720.652 where: short stacking energy: -281.690 Base-Backbone interact. energy: -1.793 local terms energy: -297.424651 where: bonds (distance) C4'-P energy: -57.197 bonds (distance) P-C4' energy: -73.571 flat angles C4'-P-C4' energy: -57.647 flat angles P-C4'-P energy: -38.948 tors. eta vs tors. theta energy: -70.062 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1351.783671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.783671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.337922 (E_RNA) where: Base-Base interactions energy: -958.249 where: short stacking energy: -385.772 Base-Backbone interact. energy: -1.050 local terms energy: -395.038605 where: bonds (distance) C4'-P energy: -75.354 bonds (distance) P-C4' energy: -71.480 flat angles C4'-P-C4' energy: -86.245 flat angles P-C4'-P energy: -54.162 tors. eta vs tors. theta energy: -107.799 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1319.060532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.060532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.205889 (E_RNA) where: Base-Base interactions energy: -949.779 where: short stacking energy: -403.142 Base-Backbone interact. energy: 0.304 local terms energy: -376.731035 where: bonds (distance) C4'-P energy: -63.749 bonds (distance) P-C4' energy: -67.578 flat angles C4'-P-C4' energy: -76.603 flat angles P-C4'-P energy: -57.048 tors. eta vs tors. theta energy: -111.753 Dist. restrs. and SS energy: 7.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -1250.728770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.728770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.399837 (E_RNA) where: Base-Base interactions energy: -883.779 where: short stacking energy: -377.996 Base-Backbone interact. energy: -0.294 local terms energy: -370.327707 where: bonds (distance) C4'-P energy: -63.117 bonds (distance) P-C4' energy: -69.203 flat angles C4'-P-C4' energy: -82.061 flat angles P-C4'-P energy: -50.512 tors. eta vs tors. theta energy: -105.434 Dist. restrs. and SS energy: 3.671 (S_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: 52 Temperature: 1.050000 Total energy: -1218.802074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.802074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.479320 (E_RNA) where: Base-Base interactions energy: -857.403 where: short stacking energy: -364.391 Base-Backbone interact. energy: -0.956 local terms energy: -362.120298 where: bonds (distance) C4'-P energy: -66.650 bonds (distance) P-C4' energy: -70.873 flat angles C4'-P-C4' energy: -77.946 flat angles P-C4'-P energy: -51.456 tors. eta vs tors. theta energy: -95.196 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -1177.558546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.558546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.546170 (E_RNA) where: Base-Base interactions energy: -830.335 where: short stacking energy: -357.133 Base-Backbone interact. energy: -2.598 local terms energy: -348.613814 where: bonds (distance) C4'-P energy: -68.598 bonds (distance) P-C4' energy: -67.747 flat angles C4'-P-C4' energy: -61.306 flat angles P-C4'-P energy: -45.743 tors. eta vs tors. theta energy: -105.219 Dist. restrs. and SS energy: 3.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -1173.115760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.115760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.393635 (E_RNA) where: Base-Base interactions energy: -818.925 where: short stacking energy: -348.003 Base-Backbone interact. energy: -1.013 local terms energy: -355.455173 where: bonds (distance) C4'-P energy: -68.348 bonds (distance) P-C4' energy: -73.244 flat angles C4'-P-C4' energy: -82.134 flat angles P-C4'-P energy: -46.580 tors. eta vs tors. theta energy: -85.149 Dist. restrs. and SS energy: 2.278 (S_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: 52 Temperature: 1.200000 Total energy: -1095.630365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.630365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.770540 (E_RNA) where: Base-Base interactions energy: -782.135 where: short stacking energy: -309.298 Base-Backbone interact. energy: -1.591 local terms energy: -315.044499 where: bonds (distance) C4'-P energy: -56.908 bonds (distance) P-C4' energy: -69.015 flat angles C4'-P-C4' energy: -61.632 flat angles P-C4'-P energy: -45.255 tors. eta vs tors. theta energy: -82.235 Dist. restrs. and SS energy: 3.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -1021.798752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.798752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.081975 (E_RNA) where: Base-Base interactions energy: -718.142 where: short stacking energy: -289.708 Base-Backbone interact. energy: -0.171 local terms energy: -309.768475 where: bonds (distance) C4'-P energy: -53.227 bonds (distance) P-C4' energy: -67.233 flat angles C4'-P-C4' energy: -62.123 flat angles P-C4'-P energy: -44.578 tors. eta vs tors. theta energy: -82.608 Dist. restrs. and SS energy: 6.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -984.527076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.527076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.907472 (E_RNA) where: Base-Base interactions energy: -709.887 where: short stacking energy: -308.066 Base-Backbone interact. energy: -0.755 local terms energy: -277.265377 where: bonds (distance) C4'-P energy: -49.279 bonds (distance) P-C4' energy: -57.141 flat angles C4'-P-C4' energy: -73.902 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -70.867 Dist. restrs. and SS energy: 3.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -982.951618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.951618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.717431 (E_RNA) where: Base-Base interactions energy: -694.205 where: short stacking energy: -267.351 Base-Backbone interact. energy: -0.620 local terms energy: -288.892632 where: bonds (distance) C4'-P energy: -57.474 bonds (distance) P-C4' energy: -53.007 flat angles C4'-P-C4' energy: -64.841 flat angles P-C4'-P energy: -44.334 tors. eta vs tors. theta energy: -69.235 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1353.724043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.724043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.818787 (E_RNA) where: Base-Base interactions energy: -953.383 where: short stacking energy: -393.106 Base-Backbone interact. energy: -2.315 local terms energy: -399.121220 where: bonds (distance) C4'-P energy: -78.601 bonds (distance) P-C4' energy: -73.773 flat angles C4'-P-C4' energy: -86.502 flat angles P-C4'-P energy: -54.713 tors. eta vs tors. theta energy: -105.532 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1320.200361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.200361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.702875 (E_RNA) where: Base-Base interactions energy: -922.328 where: short stacking energy: -381.985 Base-Backbone interact. energy: -1.737 local terms energy: -401.637460 where: bonds (distance) C4'-P energy: -75.693 bonds (distance) P-C4' energy: -73.131 flat angles C4'-P-C4' energy: -90.672 flat angles P-C4'-P energy: -50.604 tors. eta vs tors. theta energy: -111.538 Dist. restrs. and SS energy: 5.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -1279.769658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.769658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.529424 (E_RNA) where: Base-Base interactions energy: -913.806 where: short stacking energy: -356.844 Base-Backbone interact. energy: -3.416 local terms energy: -365.307524 where: bonds (distance) C4'-P energy: -64.126 bonds (distance) P-C4' energy: -78.044 flat angles C4'-P-C4' energy: -79.191 flat angles P-C4'-P energy: -53.296 tors. eta vs tors. theta energy: -90.650 Dist. restrs. and SS energy: 2.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -1241.251479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.251479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.996029 (E_RNA) where: Base-Base interactions energy: -868.817 where: short stacking energy: -365.558 Base-Backbone interact. energy: -0.760 local terms energy: -372.419064 where: bonds (distance) C4'-P energy: -80.602 bonds (distance) P-C4' energy: -58.990 flat angles C4'-P-C4' energy: -74.791 flat angles P-C4'-P energy: -50.532 tors. eta vs tors. theta energy: -107.503 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -1191.298968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.298968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.764725 (E_RNA) where: Base-Base interactions energy: -831.587 where: short stacking energy: -351.790 Base-Backbone interact. energy: -2.982 local terms energy: -359.196034 where: bonds (distance) C4'-P energy: -71.092 bonds (distance) P-C4' energy: -68.192 flat angles C4'-P-C4' energy: -77.153 flat angles P-C4'-P energy: -43.301 tors. eta vs tors. theta energy: -99.458 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -1135.067829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.067829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.638216 (E_RNA) where: Base-Base interactions energy: -806.965 where: short stacking energy: -318.961 Base-Backbone interact. energy: -2.869 local terms energy: -327.804267 where: bonds (distance) C4'-P energy: -53.305 bonds (distance) P-C4' energy: -72.008 flat angles C4'-P-C4' energy: -73.588 flat angles P-C4'-P energy: -49.470 tors. eta vs tors. theta energy: -79.433 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -1120.569701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.569701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.967773 (E_RNA) where: Base-Base interactions energy: -789.792 where: short stacking energy: -332.268 Base-Backbone interact. energy: 2.704 local terms energy: -338.879328 where: bonds (distance) C4'-P energy: -70.679 bonds (distance) P-C4' energy: -63.477 flat angles C4'-P-C4' energy: -80.204 flat angles P-C4'-P energy: -40.280 tors. eta vs tors. theta energy: -84.240 Dist. restrs. and SS energy: 5.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -1074.406842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.406842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.195761 (E_RNA) where: Base-Base interactions energy: -754.783 where: short stacking energy: -295.996 Base-Backbone interact. energy: -1.558 local terms energy: -320.854458 where: bonds (distance) C4'-P energy: -67.235 bonds (distance) P-C4' energy: -55.275 flat angles C4'-P-C4' energy: -72.416 flat angles P-C4'-P energy: -50.028 tors. eta vs tors. theta energy: -75.900 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -1037.476881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.476881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.544739 (E_RNA) where: Base-Base interactions energy: -722.450 where: short stacking energy: -296.777 Base-Backbone interact. energy: -2.042 local terms energy: -317.053383 where: bonds (distance) C4'-P energy: -58.018 bonds (distance) P-C4' energy: -72.545 flat angles C4'-P-C4' energy: -65.065 flat angles P-C4'-P energy: -46.320 tors. eta vs tors. theta energy: -75.105 Dist. restrs. and SS energy: 4.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -974.209003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.209003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.286237 (E_RNA) where: Base-Base interactions energy: -707.235 where: short stacking energy: -277.324 Base-Backbone interact. energy: 1.942 local terms energy: -278.993083 where: bonds (distance) C4'-P energy: -55.620 bonds (distance) P-C4' energy: -69.283 flat angles C4'-P-C4' energy: -65.926 flat angles P-C4'-P energy: -30.863 tors. eta vs tors. theta energy: -57.301 Dist. restrs. and SS energy: 10.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1341.814191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.814191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.345543 (E_RNA) where: Base-Base interactions energy: -955.365 where: short stacking energy: -388.849 Base-Backbone interact. energy: -2.245 local terms energy: -385.735995 where: bonds (distance) C4'-P energy: -77.829 bonds (distance) P-C4' energy: -74.465 flat angles C4'-P-C4' energy: -82.798 flat angles P-C4'-P energy: -48.440 tors. eta vs tors. theta energy: -102.204 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1305.488828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.488828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.623892 (E_RNA) where: Base-Base interactions energy: -924.355 where: short stacking energy: -391.592 Base-Backbone interact. energy: -0.013 local terms energy: -389.255427 where: bonds (distance) C4'-P energy: -70.210 bonds (distance) P-C4' energy: -73.188 flat angles C4'-P-C4' energy: -79.891 flat angles P-C4'-P energy: -53.932 tors. eta vs tors. theta energy: -112.035 Dist. restrs. and SS energy: 8.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -1255.019668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.019668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.548545 (E_RNA) where: Base-Base interactions energy: -891.305 where: short stacking energy: -369.953 Base-Backbone interact. energy: 5.769 local terms energy: -372.013054 where: bonds (distance) C4'-P energy: -60.636 bonds (distance) P-C4' energy: -74.008 flat angles C4'-P-C4' energy: -81.099 flat angles P-C4'-P energy: -54.908 tors. eta vs tors. theta energy: -101.362 Dist. restrs. and SS energy: 2.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -1241.773121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.773121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.641978 (E_RNA) where: Base-Base interactions energy: -888.116 where: short stacking energy: -378.238 Base-Backbone interact. energy: -0.695 local terms energy: -354.831521 where: bonds (distance) C4'-P energy: -65.459 bonds (distance) P-C4' energy: -67.496 flat angles C4'-P-C4' energy: -68.325 flat angles P-C4'-P energy: -50.700 tors. eta vs tors. theta energy: -102.852 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -1213.016311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.016311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.888219 (E_RNA) where: Base-Base interactions energy: -854.419 where: short stacking energy: -348.944 Base-Backbone interact. energy: -2.033 local terms energy: -361.436414 where: bonds (distance) C4'-P energy: -77.101 bonds (distance) P-C4' energy: -71.333 flat angles C4'-P-C4' energy: -73.019 flat angles P-C4'-P energy: -44.221 tors. eta vs tors. theta energy: -95.762 Dist. restrs. and SS energy: 4.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -1146.171351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.171351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.656657 (E_RNA) where: Base-Base interactions energy: -814.518 where: short stacking energy: -342.511 Base-Backbone interact. energy: -2.356 local terms energy: -330.782624 where: bonds (distance) C4'-P energy: -65.888 bonds (distance) P-C4' energy: -76.706 flat angles C4'-P-C4' energy: -69.940 flat angles P-C4'-P energy: -30.411 tors. eta vs tors. theta energy: -87.838 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -1065.989383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.989383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.501452 (E_RNA) where: Base-Base interactions energy: -761.681 where: short stacking energy: -329.759 Base-Backbone interact. energy: -0.184 local terms energy: -306.636641 where: bonds (distance) C4'-P energy: -57.578 bonds (distance) P-C4' energy: -62.570 flat angles C4'-P-C4' energy: -75.529 flat angles P-C4'-P energy: -37.709 tors. eta vs tors. theta energy: -73.251 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -1054.718210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.718210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.308886 (E_RNA) where: Base-Base interactions energy: -744.722 where: short stacking energy: -305.889 Base-Backbone interact. energy: -0.427 local terms energy: -313.160266 where: bonds (distance) C4'-P energy: -61.030 bonds (distance) P-C4' energy: -59.869 flat angles C4'-P-C4' energy: -79.474 flat angles P-C4'-P energy: -32.299 tors. eta vs tors. theta energy: -80.488 Dist. restrs. and SS energy: 3.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -1018.290596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.290596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.653579 (E_RNA) where: Base-Base interactions energy: -735.850 where: short stacking energy: -295.060 Base-Backbone interact. energy: -1.345 local terms energy: -283.458497 where: bonds (distance) C4'-P energy: -46.901 bonds (distance) P-C4' energy: -45.139 flat angles C4'-P-C4' energy: -71.444 flat angles P-C4'-P energy: -45.749 tors. eta vs tors. theta energy: -74.225 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -984.672758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.672758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.012859 (E_RNA) where: Base-Base interactions energy: -706.087 where: short stacking energy: -292.150 Base-Backbone interact. energy: -0.784 local terms energy: -286.141648 where: bonds (distance) C4'-P energy: -47.066 bonds (distance) P-C4' energy: -53.989 flat angles C4'-P-C4' energy: -61.546 flat angles P-C4'-P energy: -48.400 tors. eta vs tors. theta energy: -75.140 Dist. restrs. and SS energy: 8.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1341.791733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.791733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.980156 (E_RNA) where: Base-Base interactions energy: -939.038 where: short stacking energy: -392.787 Base-Backbone interact. energy: -1.723 local terms energy: -402.220015 where: bonds (distance) C4'-P energy: -73.039 bonds (distance) P-C4' energy: -84.088 flat angles C4'-P-C4' energy: -84.280 flat angles P-C4'-P energy: -61.816 tors. eta vs tors. theta energy: -98.998 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1317.782630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.782630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.203279 (E_RNA) where: Base-Base interactions energy: -926.962 where: short stacking energy: -379.183 Base-Backbone interact. energy: -1.331 local terms energy: -395.910479 where: bonds (distance) C4'-P energy: -77.325 bonds (distance) P-C4' energy: -80.902 flat angles C4'-P-C4' energy: -71.710 flat angles P-C4'-P energy: -52.343 tors. eta vs tors. theta energy: -113.631 Dist. restrs. and SS energy: 6.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -1279.521657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.521657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.539137 (E_RNA) where: Base-Base interactions energy: -889.451 where: short stacking energy: -370.569 Base-Backbone interact. energy: -0.812 local terms energy: -391.275559 where: bonds (distance) C4'-P energy: -67.013 bonds (distance) P-C4' energy: -74.632 flat angles C4'-P-C4' energy: -82.299 flat angles P-C4'-P energy: -58.541 tors. eta vs tors. theta energy: -108.791 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -1248.033181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.033181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.928501 (E_RNA) where: Base-Base interactions energy: -886.035 where: short stacking energy: -350.524 Base-Backbone interact. energy: -0.592 local terms energy: -362.301689 where: bonds (distance) C4'-P energy: -66.514 bonds (distance) P-C4' energy: -69.642 flat angles C4'-P-C4' energy: -79.134 flat angles P-C4'-P energy: -53.923 tors. eta vs tors. theta energy: -93.088 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -1180.097746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.097746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.110706 (E_RNA) where: Base-Base interactions energy: -827.358 where: short stacking energy: -336.873 Base-Backbone interact. energy: -0.981 local terms energy: -355.771435 where: bonds (distance) C4'-P energy: -74.101 bonds (distance) P-C4' energy: -62.776 flat angles C4'-P-C4' energy: -77.074 flat angles P-C4'-P energy: -51.751 tors. eta vs tors. theta energy: -90.069 Dist. restrs. and SS energy: 4.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -1161.083174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.083174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.126464 (E_RNA) where: Base-Base interactions energy: -805.782 where: short stacking energy: -336.706 Base-Backbone interact. energy: -1.253 local terms energy: -356.091423 where: bonds (distance) C4'-P energy: -72.930 bonds (distance) P-C4' energy: -61.957 flat angles C4'-P-C4' energy: -82.968 flat angles P-C4'-P energy: -52.732 tors. eta vs tors. theta energy: -85.504 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -1098.252282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.252282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.643061 (E_RNA) where: Base-Base interactions energy: -780.850 where: short stacking energy: -324.755 Base-Backbone interact. energy: 2.517 local terms energy: -323.309910 where: bonds (distance) C4'-P energy: -61.252 bonds (distance) P-C4' energy: -64.883 flat angles C4'-P-C4' energy: -72.941 flat angles P-C4'-P energy: -40.291 tors. eta vs tors. theta energy: -83.942 Dist. restrs. and SS energy: 3.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -1041.147122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.147122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.996620 (E_RNA) where: Base-Base interactions energy: -722.786 where: short stacking energy: -302.811 Base-Backbone interact. energy: -2.415 local terms energy: -325.795280 where: bonds (distance) C4'-P energy: -74.556 bonds (distance) P-C4' energy: -57.289 flat angles C4'-P-C4' energy: -72.139 flat angles P-C4'-P energy: -49.935 tors. eta vs tors. theta energy: -71.876 Dist. restrs. and SS energy: 9.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -1019.443925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.443925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.510605 (E_RNA) where: Base-Base interactions energy: -728.124 where: short stacking energy: -303.883 Base-Backbone interact. energy: 0.199 local terms energy: -292.585331 where: bonds (distance) C4'-P energy: -59.240 bonds (distance) P-C4' energy: -51.928 flat angles C4'-P-C4' energy: -67.597 flat angles P-C4'-P energy: -39.583 tors. eta vs tors. theta energy: -74.238 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -999.790168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.790168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.409083 (E_RNA) where: Base-Base interactions energy: -733.947 where: short stacking energy: -296.783 Base-Backbone interact. energy: -1.278 local terms energy: -270.183892 where: bonds (distance) C4'-P energy: -54.005 bonds (distance) P-C4' energy: -55.664 flat angles C4'-P-C4' energy: -60.103 flat angles P-C4'-P energy: -34.037 tors. eta vs tors. theta energy: -66.375 Dist. restrs. and SS energy: 5.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1343.407683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.407683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.321654 (E_RNA) where: Base-Base interactions energy: -945.157 where: short stacking energy: -392.019 Base-Backbone interact. energy: -1.123 local terms energy: -399.041627 where: bonds (distance) C4'-P energy: -83.533 bonds (distance) P-C4' energy: -81.157 flat angles C4'-P-C4' energy: -77.594 flat angles P-C4'-P energy: -54.257 tors. eta vs tors. theta energy: -102.500 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -1305.479782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.479782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.450510 (E_RNA) where: Base-Base interactions energy: -920.476 where: short stacking energy: -390.865 Base-Backbone interact. energy: -2.724 local terms energy: -392.249897 where: bonds (distance) C4'-P energy: -74.206 bonds (distance) P-C4' energy: -66.141 flat angles C4'-P-C4' energy: -75.448 flat angles P-C4'-P energy: -59.258 tors. eta vs tors. theta energy: -117.197 Dist. restrs. and SS energy: 9.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -1266.930433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.930433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.720751 (E_RNA) where: Base-Base interactions energy: -899.573 where: short stacking energy: -386.935 Base-Backbone interact. energy: -0.558 local terms energy: -369.590142 where: bonds (distance) C4'-P energy: -56.024 bonds (distance) P-C4' energy: -76.777 flat angles C4'-P-C4' energy: -76.641 flat angles P-C4'-P energy: -61.456 tors. eta vs tors. theta energy: -98.692 Dist. restrs. and SS energy: 2.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -1247.297004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.297004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.873568 (E_RNA) where: Base-Base interactions energy: -899.366 where: short stacking energy: -360.266 Base-Backbone interact. energy: -0.769 local terms energy: -347.738439 where: bonds (distance) C4'-P energy: -65.167 bonds (distance) P-C4' energy: -60.215 flat angles C4'-P-C4' energy: -77.057 flat angles P-C4'-P energy: -56.876 tors. eta vs tors. theta energy: -88.424 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -1217.175754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.175754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.907997 (E_RNA) where: Base-Base interactions energy: -859.073 where: short stacking energy: -363.344 Base-Backbone interact. energy: -0.207 local terms energy: -364.628290 where: bonds (distance) C4'-P energy: -67.124 bonds (distance) P-C4' energy: -53.889 flat angles C4'-P-C4' energy: -89.136 flat angles P-C4'-P energy: -55.076 tors. eta vs tors. theta energy: -99.402 Dist. restrs. and SS energy: 6.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -1174.945265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.945265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.099322 (E_RNA) where: Base-Base interactions energy: -857.517 where: short stacking energy: -348.708 Base-Backbone interact. energy: -0.332 local terms energy: -319.251133 where: bonds (distance) C4'-P energy: -60.781 bonds (distance) P-C4' energy: -64.871 flat angles C4'-P-C4' energy: -68.980 flat angles P-C4'-P energy: -39.876 tors. eta vs tors. theta energy: -84.744 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -1095.440575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.440575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.726193 (E_RNA) where: Base-Base interactions energy: -775.781 where: short stacking energy: -316.718 Base-Backbone interact. energy: -1.467 local terms energy: -323.477836 where: bonds (distance) C4'-P energy: -63.174 bonds (distance) P-C4' energy: -70.913 flat angles C4'-P-C4' energy: -73.138 flat angles P-C4'-P energy: -39.642 tors. eta vs tors. theta energy: -76.612 Dist. restrs. and SS energy: 5.286 (S_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: 56 Temperature: 1.250000 Total energy: -1026.678504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.678504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.400570 (E_RNA) where: Base-Base interactions energy: -720.393 where: short stacking energy: -295.529 Base-Backbone interact. energy: -0.267 local terms energy: -307.740494 where: bonds (distance) C4'-P energy: -68.588 bonds (distance) P-C4' energy: -61.306 flat angles C4'-P-C4' energy: -58.233 flat angles P-C4'-P energy: -44.996 tors. eta vs tors. theta energy: -74.617 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -1016.354633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.354633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.570781 (E_RNA) where: Base-Base interactions energy: -722.924 where: short stacking energy: -312.833 Base-Backbone interact. energy: -1.088 local terms energy: -296.558860 where: bonds (distance) C4'-P energy: -50.854 bonds (distance) P-C4' energy: -60.862 flat angles C4'-P-C4' energy: -64.818 flat angles P-C4'-P energy: -43.373 tors. eta vs tors. theta energy: -76.653 Dist. restrs. and SS energy: 4.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -982.112167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.112167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.134557 (E_RNA) where: Base-Base interactions energy: -675.424 where: short stacking energy: -260.261 Base-Backbone interact. energy: -1.452 local terms energy: -309.258100 where: bonds (distance) C4'-P energy: -71.273 bonds (distance) P-C4' energy: -62.617 flat angles C4'-P-C4' energy: -62.014 flat angles P-C4'-P energy: -44.210 tors. eta vs tors. theta energy: -69.145 Dist. restrs. and SS energy: 4.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1338.420532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.420532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.820382 (E_RNA) where: Base-Base interactions energy: -928.880 where: short stacking energy: -395.518 Base-Backbone interact. energy: -2.386 local terms energy: -408.554240 where: bonds (distance) C4'-P energy: -80.082 bonds (distance) P-C4' energy: -71.686 flat angles C4'-P-C4' energy: -88.964 flat angles P-C4'-P energy: -66.054 tors. eta vs tors. theta energy: -101.767 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -1348.740210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.740210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.764676 (E_RNA) where: Base-Base interactions energy: -956.160 where: short stacking energy: -402.108 Base-Backbone interact. energy: 2.303 local terms energy: -400.907753 where: bonds (distance) C4'-P energy: -73.089 bonds (distance) P-C4' energy: -66.162 flat angles C4'-P-C4' energy: -90.539 flat angles P-C4'-P energy: -55.308 tors. eta vs tors. theta energy: -115.810 Dist. restrs. and SS energy: 6.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -1266.764548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.764548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.789995 (E_RNA) where: Base-Base interactions energy: -896.811 where: short stacking energy: -385.551 Base-Backbone interact. energy: -1.797 local terms energy: -370.181712 where: bonds (distance) C4'-P energy: -65.601 bonds (distance) P-C4' energy: -65.478 flat angles C4'-P-C4' energy: -85.637 flat angles P-C4'-P energy: -55.128 tors. eta vs tors. theta energy: -98.338 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -1252.619409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.619409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.300957 (E_RNA) where: Base-Base interactions energy: -902.688 where: short stacking energy: -367.450 Base-Backbone interact. energy: -0.379 local terms energy: -350.234246 where: bonds (distance) C4'-P energy: -64.978 bonds (distance) P-C4' energy: -68.191 flat angles C4'-P-C4' energy: -77.946 flat angles P-C4'-P energy: -46.851 tors. eta vs tors. theta energy: -92.268 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -1223.251794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.251794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.231588 (E_RNA) where: Base-Base interactions energy: -868.952 where: short stacking energy: -354.848 Base-Backbone interact. energy: -0.304 local terms energy: -358.974896 where: bonds (distance) C4'-P energy: -60.484 bonds (distance) P-C4' energy: -78.037 flat angles C4'-P-C4' energy: -79.484 flat angles P-C4'-P energy: -46.017 tors. eta vs tors. theta energy: -94.954 Dist. restrs. and SS energy: 4.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -1159.741822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.741822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.101863 (E_RNA) where: Base-Base interactions energy: -825.138 where: short stacking energy: -346.386 Base-Backbone interact. energy: -2.355 local terms energy: -333.608646 where: bonds (distance) C4'-P energy: -69.215 bonds (distance) P-C4' energy: -60.085 flat angles C4'-P-C4' energy: -73.382 flat angles P-C4'-P energy: -40.296 tors. eta vs tors. theta energy: -90.630 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -1077.988938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.988938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.594198 (E_RNA) where: Base-Base interactions energy: -743.298 where: short stacking energy: -305.474 Base-Backbone interact. energy: -2.082 local terms energy: -334.214623 where: bonds (distance) C4'-P energy: -74.385 bonds (distance) P-C4' energy: -58.755 flat angles C4'-P-C4' energy: -70.241 flat angles P-C4'-P energy: -52.192 tors. eta vs tors. theta energy: -78.642 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -1043.707895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.707895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.233493 (E_RNA) where: Base-Base interactions energy: -722.810 where: short stacking energy: -315.132 Base-Backbone interact. energy: 0.129 local terms energy: -325.552629 where: bonds (distance) C4'-P energy: -67.493 bonds (distance) P-C4' energy: -59.606 flat angles C4'-P-C4' energy: -75.824 flat angles P-C4'-P energy: -42.270 tors. eta vs tors. theta energy: -80.360 Dist. restrs. and SS energy: 4.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -1000.313840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.313840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.087918 (E_RNA) where: Base-Base interactions energy: -693.848 where: short stacking energy: -292.862 Base-Backbone interact. energy: -0.373 local terms energy: -313.866954 where: bonds (distance) C4'-P energy: -61.949 bonds (distance) P-C4' energy: -61.866 flat angles C4'-P-C4' energy: -68.116 flat angles P-C4'-P energy: -44.356 tors. eta vs tors. theta energy: -77.580 Dist. restrs. and SS energy: 7.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -973.469508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.469508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.971993 (E_RNA) where: Base-Base interactions energy: -689.347 where: short stacking energy: -266.127 Base-Backbone interact. energy: 0.090 local terms energy: -287.715109 where: bonds (distance) C4'-P energy: -47.155 bonds (distance) P-C4' energy: -63.608 flat angles C4'-P-C4' energy: -68.451 flat angles P-C4'-P energy: -42.587 tors. eta vs tors. theta energy: -65.915 Dist. restrs. and SS energy: 3.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1335.708777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.708777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.870329 (E_RNA) where: Base-Base interactions energy: -964.173 where: short stacking energy: -384.859 Base-Backbone interact. energy: -1.915 local terms energy: -370.781615 where: bonds (distance) C4'-P energy: -70.983 bonds (distance) P-C4' energy: -67.484 flat angles C4'-P-C4' energy: -79.994 flat angles P-C4'-P energy: -52.846 tors. eta vs tors. theta energy: -99.475 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -1332.876187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.876187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.179257 (E_RNA) where: Base-Base interactions energy: -952.197 where: short stacking energy: -397.919 Base-Backbone interact. energy: -2.498 local terms energy: -384.484069 where: bonds (distance) C4'-P energy: -71.011 bonds (distance) P-C4' energy: -72.350 flat angles C4'-P-C4' energy: -82.775 flat angles P-C4'-P energy: -51.491 tors. eta vs tors. theta energy: -106.856 Dist. restrs. and SS energy: 6.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -1275.843480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.843480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.417583 (E_RNA) where: Base-Base interactions energy: -882.216 where: short stacking energy: -367.398 Base-Backbone interact. energy: -1.406 local terms energy: -394.795479 where: bonds (distance) C4'-P energy: -83.923 bonds (distance) P-C4' energy: -80.011 flat angles C4'-P-C4' energy: -87.176 flat angles P-C4'-P energy: -39.545 tors. eta vs tors. theta energy: -104.140 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -1243.187632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.187632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.497869 (E_RNA) where: Base-Base interactions energy: -879.824 where: short stacking energy: -358.627 Base-Backbone interact. energy: 1.120 local terms energy: -365.793665 where: bonds (distance) C4'-P energy: -72.748 bonds (distance) P-C4' energy: -65.192 flat angles C4'-P-C4' energy: -83.178 flat angles P-C4'-P energy: -51.569 tors. eta vs tors. theta energy: -93.106 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -1203.727994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.727994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.539471 (E_RNA) where: Base-Base interactions energy: -865.008 where: short stacking energy: -362.031 Base-Backbone interact. energy: 0.807 local terms energy: -340.338971 where: bonds (distance) C4'-P energy: -56.088 bonds (distance) P-C4' energy: -62.432 flat angles C4'-P-C4' energy: -82.192 flat angles P-C4'-P energy: -42.793 tors. eta vs tors. theta energy: -96.833 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -1181.749684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.749684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.035699 (E_RNA) where: Base-Base interactions energy: -843.242 where: short stacking energy: -359.554 Base-Backbone interact. energy: 0.027 local terms energy: -342.820809 where: bonds (distance) C4'-P energy: -57.721 bonds (distance) P-C4' energy: -65.576 flat angles C4'-P-C4' energy: -73.882 flat angles P-C4'-P energy: -51.940 tors. eta vs tors. theta energy: -93.702 Dist. restrs. and SS energy: 4.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -1107.251288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.251288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.373399 (E_RNA) where: Base-Base interactions energy: -764.610 where: short stacking energy: -304.971 Base-Backbone interact. energy: -0.854 local terms energy: -343.909334 where: bonds (distance) C4'-P energy: -64.982 bonds (distance) P-C4' energy: -72.448 flat angles C4'-P-C4' energy: -69.644 flat angles P-C4'-P energy: -49.636 tors. eta vs tors. theta energy: -87.199 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -1053.828161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.828161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.438275 (E_RNA) where: Base-Base interactions energy: -741.406 where: short stacking energy: -309.208 Base-Backbone interact. energy: 1.579 local terms energy: -319.611858 where: bonds (distance) C4'-P energy: -53.238 bonds (distance) P-C4' energy: -63.988 flat angles C4'-P-C4' energy: -79.071 flat angles P-C4'-P energy: -42.272 tors. eta vs tors. theta energy: -81.042 Dist. restrs. and SS energy: 5.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -1009.508564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.508564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.703924 (E_RNA) where: Base-Base interactions energy: -708.465 where: short stacking energy: -283.190 Base-Backbone interact. energy: 2.094 local terms energy: -305.332416 where: bonds (distance) C4'-P energy: -51.521 bonds (distance) P-C4' energy: -73.941 flat angles C4'-P-C4' energy: -79.481 flat angles P-C4'-P energy: -40.577 tors. eta vs tors. theta energy: -59.812 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -976.264813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.264813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.609608 (E_RNA) where: Base-Base interactions energy: -688.863 where: short stacking energy: -266.892 Base-Backbone interact. energy: 2.705 local terms energy: -293.451963 where: bonds (distance) C4'-P energy: -61.339 bonds (distance) P-C4' energy: -69.258 flat angles C4'-P-C4' energy: -67.078 flat angles P-C4'-P energy: -36.478 tors. eta vs tors. theta energy: -59.299 Dist. restrs. and SS energy: 3.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1335.514219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.514219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.663132 (E_RNA) where: Base-Base interactions energy: -933.477 where: short stacking energy: -389.344 Base-Backbone interact. energy: -2.697 local terms energy: -400.489662 where: bonds (distance) C4'-P energy: -78.227 bonds (distance) P-C4' energy: -79.752 flat angles C4'-P-C4' energy: -82.800 flat angles P-C4'-P energy: -61.731 tors. eta vs tors. theta energy: -97.979 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -1310.411352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.411352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.337283 (E_RNA) where: Base-Base interactions energy: -923.025 where: short stacking energy: -379.122 Base-Backbone interact. energy: -2.465 local terms energy: -391.847226 where: bonds (distance) C4'-P energy: -79.749 bonds (distance) P-C4' energy: -69.074 flat angles C4'-P-C4' energy: -79.292 flat angles P-C4'-P energy: -62.466 tors. eta vs tors. theta energy: -101.266 Dist. restrs. and SS energy: 6.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -1262.370059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.370059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.954720 (E_RNA) where: Base-Base interactions energy: -886.748 where: short stacking energy: -379.094 Base-Backbone interact. energy: -2.077 local terms energy: -376.129518 where: bonds (distance) C4'-P energy: -68.193 bonds (distance) P-C4' energy: -75.583 flat angles C4'-P-C4' energy: -72.915 flat angles P-C4'-P energy: -49.736 tors. eta vs tors. theta energy: -109.702 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -1203.709416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.709416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.291063 (E_RNA) where: Base-Base interactions energy: -853.862 where: short stacking energy: -357.662 Base-Backbone interact. energy: -1.269 local terms energy: -350.160577 where: bonds (distance) C4'-P energy: -79.174 bonds (distance) P-C4' energy: -66.226 flat angles C4'-P-C4' energy: -76.344 flat angles P-C4'-P energy: -41.877 tors. eta vs tors. theta energy: -86.538 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -1211.082108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.082108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.819703 (E_RNA) where: Base-Base interactions energy: -868.611 where: short stacking energy: -362.890 Base-Backbone interact. energy: -0.646 local terms energy: -342.562698 where: bonds (distance) C4'-P energy: -60.484 bonds (distance) P-C4' energy: -76.967 flat angles C4'-P-C4' energy: -74.299 flat angles P-C4'-P energy: -46.033 tors. eta vs tors. theta energy: -84.780 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -1153.215846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.215846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.978004 (E_RNA) where: Base-Base interactions energy: -801.771 where: short stacking energy: -331.168 Base-Backbone interact. energy: 0.035 local terms energy: -352.242607 where: bonds (distance) C4'-P energy: -64.009 bonds (distance) P-C4' energy: -69.203 flat angles C4'-P-C4' energy: -81.363 flat angles P-C4'-P energy: -50.606 tors. eta vs tors. theta energy: -87.061 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -1076.524385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.524385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.117591 (E_RNA) where: Base-Base interactions energy: -773.059 where: short stacking energy: -310.241 Base-Backbone interact. energy: -0.874 local terms energy: -307.185022 where: bonds (distance) C4'-P energy: -52.551 bonds (distance) P-C4' energy: -69.211 flat angles C4'-P-C4' energy: -70.374 flat angles P-C4'-P energy: -39.989 tors. eta vs tors. theta energy: -75.060 Dist. restrs. and SS energy: 4.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -1052.543226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.543226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.855780 (E_RNA) where: Base-Base interactions energy: -765.105 where: short stacking energy: -319.036 Base-Backbone interact. energy: -2.129 local terms energy: -291.621912 where: bonds (distance) C4'-P energy: -58.503 bonds (distance) P-C4' energy: -64.456 flat angles C4'-P-C4' energy: -67.358 flat angles P-C4'-P energy: -37.019 tors. eta vs tors. theta energy: -64.286 Dist. restrs. and SS energy: 6.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -985.012470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.012470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.834032 (E_RNA) where: Base-Base interactions energy: -679.173 where: short stacking energy: -282.537 Base-Backbone interact. energy: -1.780 local terms energy: -307.880093 where: bonds (distance) C4'-P energy: -58.063 bonds (distance) P-C4' energy: -64.527 flat angles C4'-P-C4' energy: -68.252 flat angles P-C4'-P energy: -45.606 tors. eta vs tors. theta energy: -71.433 Dist. restrs. and SS energy: 3.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -1013.869961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.869961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.662849 (E_RNA) where: Base-Base interactions energy: -731.235 where: short stacking energy: -285.970 Base-Backbone interact. energy: -1.543 local terms energy: -283.884529 where: bonds (distance) C4'-P energy: -59.514 bonds (distance) P-C4' energy: -60.254 flat angles C4'-P-C4' energy: -63.003 flat angles P-C4'-P energy: -30.189 tors. eta vs tors. theta energy: -70.924 Dist. restrs. and SS energy: 2.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1336.173404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.173404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.680241 (E_RNA) where: Base-Base interactions energy: -945.577 where: short stacking energy: -400.934 Base-Backbone interact. energy: 0.945 local terms energy: -393.048366 where: bonds (distance) C4'-P energy: -75.686 bonds (distance) P-C4' energy: -68.807 flat angles C4'-P-C4' energy: -80.732 flat angles P-C4'-P energy: -61.775 tors. eta vs tors. theta energy: -106.049 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1309.552016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.552016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.559146 (E_RNA) where: Base-Base interactions energy: -943.497 where: short stacking energy: -395.470 Base-Backbone interact. energy: -0.791 local terms energy: -371.271498 where: bonds (distance) C4'-P energy: -61.810 bonds (distance) P-C4' energy: -59.576 flat angles C4'-P-C4' energy: -85.128 flat angles P-C4'-P energy: -53.149 tors. eta vs tors. theta energy: -111.608 Dist. restrs. and SS energy: 6.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -1261.167431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.167431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.528881 (E_RNA) where: Base-Base interactions energy: -891.869 where: short stacking energy: -364.791 Base-Backbone interact. energy: -2.556 local terms energy: -369.103905 where: bonds (distance) C4'-P energy: -66.010 bonds (distance) P-C4' energy: -77.877 flat angles C4'-P-C4' energy: -80.414 flat angles P-C4'-P energy: -57.447 tors. eta vs tors. theta energy: -87.356 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -1201.610244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.610244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.985366 (E_RNA) where: Base-Base interactions energy: -849.418 where: short stacking energy: -344.546 Base-Backbone interact. energy: -0.922 local terms energy: -351.645236 where: bonds (distance) C4'-P energy: -65.750 bonds (distance) P-C4' energy: -60.620 flat angles C4'-P-C4' energy: -80.519 flat angles P-C4'-P energy: -52.455 tors. eta vs tors. theta energy: -92.302 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -1216.471614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.471614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.980661 (E_RNA) where: Base-Base interactions energy: -873.833 where: short stacking energy: -350.267 Base-Backbone interact. energy: 0.698 local terms energy: -344.845916 where: bonds (distance) C4'-P energy: -50.460 bonds (distance) P-C4' energy: -76.209 flat angles C4'-P-C4' energy: -76.311 flat angles P-C4'-P energy: -46.120 tors. eta vs tors. theta energy: -95.746 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -1149.992741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.992741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.667775 (E_RNA) where: Base-Base interactions energy: -823.636 where: short stacking energy: -348.219 Base-Backbone interact. energy: -0.535 local terms energy: -330.497374 where: bonds (distance) C4'-P energy: -67.494 bonds (distance) P-C4' energy: -52.663 flat angles C4'-P-C4' energy: -71.080 flat angles P-C4'-P energy: -53.570 tors. eta vs tors. theta energy: -85.690 Dist. restrs. and SS energy: 4.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -1066.932217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.932217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.941545 (E_RNA) where: Base-Base interactions energy: -773.097 where: short stacking energy: -311.354 Base-Backbone interact. energy: -1.308 local terms energy: -297.536437 where: bonds (distance) C4'-P energy: -55.953 bonds (distance) P-C4' energy: -60.185 flat angles C4'-P-C4' energy: -69.734 flat angles P-C4'-P energy: -40.309 tors. eta vs tors. theta energy: -71.356 Dist. restrs. and SS energy: 5.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -1060.181917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.181917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.134531 (E_RNA) where: Base-Base interactions energy: -749.496 where: short stacking energy: -315.115 Base-Backbone interact. energy: 4.141 local terms energy: -317.779950 where: bonds (distance) C4'-P energy: -61.589 bonds (distance) P-C4' energy: -71.772 flat angles C4'-P-C4' energy: -66.122 flat angles P-C4'-P energy: -47.895 tors. eta vs tors. theta energy: -70.402 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -987.335498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.335498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.343553 (E_RNA) where: Base-Base interactions energy: -699.321 where: short stacking energy: -274.614 Base-Backbone interact. energy: 2.157 local terms energy: -298.179824 where: bonds (distance) C4'-P energy: -58.225 bonds (distance) P-C4' energy: -61.740 flat angles C4'-P-C4' energy: -71.729 flat angles P-C4'-P energy: -34.483 tors. eta vs tors. theta energy: -72.004 Dist. restrs. and SS energy: 8.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -993.086294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.086294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.977852 (E_RNA) where: Base-Base interactions energy: -719.763 where: short stacking energy: -289.636 Base-Backbone interact. energy: 0.141 local terms energy: -281.356070 where: bonds (distance) C4'-P energy: -54.749 bonds (distance) P-C4' energy: -60.926 flat angles C4'-P-C4' energy: -68.748 flat angles P-C4'-P energy: -29.055 tors. eta vs tors. theta energy: -67.878 Dist. restrs. and SS energy: 7.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1323.427018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.427018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.423804 (E_RNA) where: Base-Base interactions energy: -929.315 where: short stacking energy: -378.071 Base-Backbone interact. energy: -1.053 local terms energy: -394.055721 where: bonds (distance) C4'-P energy: -69.319 bonds (distance) P-C4' energy: -80.473 flat angles C4'-P-C4' energy: -80.542 flat angles P-C4'-P energy: -56.510 tors. eta vs tors. theta energy: -107.212 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -1312.211815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.211815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.224327 (E_RNA) where: Base-Base interactions energy: -911.949 where: short stacking energy: -392.811 Base-Backbone interact. energy: -3.015 local terms energy: -404.261021 where: bonds (distance) C4'-P energy: -70.796 bonds (distance) P-C4' energy: -74.715 flat angles C4'-P-C4' energy: -86.671 flat angles P-C4'-P energy: -56.124 tors. eta vs tors. theta energy: -115.954 Dist. restrs. and SS energy: 7.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -1272.187228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.187228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.548655 (E_RNA) where: Base-Base interactions energy: -903.974 where: short stacking energy: -377.229 Base-Backbone interact. energy: -2.050 local terms energy: -369.524106 where: bonds (distance) C4'-P energy: -70.969 bonds (distance) P-C4' energy: -58.533 flat angles C4'-P-C4' energy: -81.973 flat angles P-C4'-P energy: -53.401 tors. eta vs tors. theta energy: -104.648 Dist. restrs. and SS energy: 3.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -1256.977012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.977012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.685773 (E_RNA) where: Base-Base interactions energy: -907.811 where: short stacking energy: -366.311 Base-Backbone interact. energy: -0.375 local terms energy: -349.499217 where: bonds (distance) C4'-P energy: -68.512 bonds (distance) P-C4' energy: -56.524 flat angles C4'-P-C4' energy: -80.957 flat angles P-C4'-P energy: -46.733 tors. eta vs tors. theta energy: -96.774 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -1178.934453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.934453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.643783 (E_RNA) where: Base-Base interactions energy: -831.087 where: short stacking energy: -350.328 Base-Backbone interact. energy: 0.366 local terms energy: -348.922844 where: bonds (distance) C4'-P energy: -49.093 bonds (distance) P-C4' energy: -83.441 flat angles C4'-P-C4' energy: -79.530 flat angles P-C4'-P energy: -43.824 tors. eta vs tors. theta energy: -93.035 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -1090.262926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.262926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.457375 (E_RNA) where: Base-Base interactions energy: -772.094 where: short stacking energy: -311.634 Base-Backbone interact. energy: 4.430 local terms energy: -325.793301 where: bonds (distance) C4'-P energy: -67.783 bonds (distance) P-C4' energy: -66.615 flat angles C4'-P-C4' energy: -67.380 flat angles P-C4'-P energy: -50.605 tors. eta vs tors. theta energy: -73.410 Dist. restrs. and SS energy: 3.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -1105.045600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.045600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.207533 (E_RNA) where: Base-Base interactions energy: -803.026 where: short stacking energy: -324.680 Base-Backbone interact. energy: 2.204 local terms energy: -305.385965 where: bonds (distance) C4'-P energy: -57.344 bonds (distance) P-C4' energy: -67.391 flat angles C4'-P-C4' energy: -71.500 flat angles P-C4'-P energy: -38.217 tors. eta vs tors. theta energy: -70.933 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -1029.170515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.170515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.832992 (E_RNA) where: Base-Base interactions energy: -720.466 where: short stacking energy: -276.256 Base-Backbone interact. energy: -0.679 local terms energy: -309.688112 where: bonds (distance) C4'-P energy: -60.945 bonds (distance) P-C4' energy: -62.990 flat angles C4'-P-C4' energy: -67.545 flat angles P-C4'-P energy: -52.054 tors. eta vs tors. theta energy: -66.155 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -966.203466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.203466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.199566 (E_RNA) where: Base-Base interactions energy: -702.821 where: short stacking energy: -286.569 Base-Backbone interact. energy: -0.534 local terms energy: -265.844516 where: bonds (distance) C4'-P energy: -60.453 bonds (distance) P-C4' energy: -60.519 flat angles C4'-P-C4' energy: -58.938 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -64.202 Dist. restrs. and SS energy: 2.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -987.844611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.844611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.773938 (E_RNA) where: Base-Base interactions energy: -708.963 where: short stacking energy: -291.810 Base-Backbone interact. energy: -1.739 local terms energy: -286.071978 where: bonds (distance) C4'-P energy: -58.269 bonds (distance) P-C4' energy: -66.346 flat angles C4'-P-C4' energy: -65.689 flat angles P-C4'-P energy: -30.180 tors. eta vs tors. theta energy: -65.589 Dist. restrs. and SS energy: 8.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1333.955979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.955979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.501648 (E_RNA) where: Base-Base interactions energy: -930.038 where: short stacking energy: -395.214 Base-Backbone interact. energy: 1.836 local terms energy: -415.299676 where: bonds (distance) C4'-P energy: -78.394 bonds (distance) P-C4' energy: -75.230 flat angles C4'-P-C4' energy: -84.406 flat angles P-C4'-P energy: -64.933 tors. eta vs tors. theta energy: -112.336 Dist. restrs. and SS energy: 9.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1307.121876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.121876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.925120 (E_RNA) where: Base-Base interactions energy: -927.955 where: short stacking energy: -364.816 Base-Backbone interact. energy: -1.243 local terms energy: -378.727226 where: bonds (distance) C4'-P energy: -65.276 bonds (distance) P-C4' energy: -77.566 flat angles C4'-P-C4' energy: -83.319 flat angles P-C4'-P energy: -54.407 tors. eta vs tors. theta energy: -98.159 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -1261.789351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.789351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.237032 (E_RNA) where: Base-Base interactions energy: -878.990 where: short stacking energy: -366.148 Base-Backbone interact. energy: -2.100 local terms energy: -381.146395 where: bonds (distance) C4'-P energy: -71.207 bonds (distance) P-C4' energy: -80.506 flat angles C4'-P-C4' energy: -74.961 flat angles P-C4'-P energy: -52.631 tors. eta vs tors. theta energy: -101.841 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -1248.416800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.416800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.113987 (E_RNA) where: Base-Base interactions energy: -871.024 where: short stacking energy: -352.889 Base-Backbone interact. energy: -1.764 local terms energy: -378.326054 where: bonds (distance) C4'-P energy: -71.778 bonds (distance) P-C4' energy: -79.167 flat angles C4'-P-C4' energy: -81.419 flat angles P-C4'-P energy: -43.541 tors. eta vs tors. theta energy: -102.421 Dist. restrs. and SS energy: 2.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -1144.308705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.308705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.138422 (E_RNA) where: Base-Base interactions energy: -797.550 where: short stacking energy: -320.473 Base-Backbone interact. energy: -2.874 local terms energy: -344.714705 where: bonds (distance) C4'-P energy: -66.289 bonds (distance) P-C4' energy: -75.004 flat angles C4'-P-C4' energy: -71.719 flat angles P-C4'-P energy: -44.574 tors. eta vs tors. theta energy: -87.129 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -1100.940323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.940323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.043400 (E_RNA) where: Base-Base interactions energy: -786.466 where: short stacking energy: -314.300 Base-Backbone interact. energy: -3.685 local terms energy: -313.892563 where: bonds (distance) C4'-P energy: -67.726 bonds (distance) P-C4' energy: -56.975 flat angles C4'-P-C4' energy: -72.316 flat angles P-C4'-P energy: -46.876 tors. eta vs tors. theta energy: -70.000 Dist. restrs. and SS energy: 3.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -1112.096743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.096743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.254190 (E_RNA) where: Base-Base interactions energy: -795.500 where: short stacking energy: -336.978 Base-Backbone interact. energy: -1.426 local terms energy: -321.328192 where: bonds (distance) C4'-P energy: -56.203 bonds (distance) P-C4' energy: -70.307 flat angles C4'-P-C4' energy: -69.077 flat angles P-C4'-P energy: -43.131 tors. eta vs tors. theta energy: -82.610 Dist. restrs. and SS energy: 6.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -1030.365083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.365083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.043145 (E_RNA) where: Base-Base interactions energy: -726.925 where: short stacking energy: -270.452 Base-Backbone interact. energy: 1.857 local terms energy: -306.975023 where: bonds (distance) C4'-P energy: -62.638 bonds (distance) P-C4' energy: -71.731 flat angles C4'-P-C4' energy: -63.124 flat angles P-C4'-P energy: -39.648 tors. eta vs tors. theta energy: -69.835 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -983.859471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.859471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.012374 (E_RNA) where: Base-Base interactions energy: -697.485 where: short stacking energy: -273.670 Base-Backbone interact. energy: -0.032 local terms energy: -288.495315 where: bonds (distance) C4'-P energy: -69.395 bonds (distance) P-C4' energy: -53.402 flat angles C4'-P-C4' energy: -74.079 flat angles P-C4'-P energy: -30.285 tors. eta vs tors. theta energy: -61.335 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -955.068538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.068538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.509752 (E_RNA) where: Base-Base interactions energy: -670.487 where: short stacking energy: -271.513 Base-Backbone interact. energy: -0.159 local terms energy: -286.863595 where: bonds (distance) C4'-P energy: -46.748 bonds (distance) P-C4' energy: -62.809 flat angles C4'-P-C4' energy: -70.792 flat angles P-C4'-P energy: -43.510 tors. eta vs tors. theta energy: -63.005 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1312.858487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.858487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.734403 (E_RNA) where: Base-Base interactions energy: -912.821 where: short stacking energy: -400.381 Base-Backbone interact. energy: -2.197 local terms energy: -407.716526 where: bonds (distance) C4'-P energy: -67.936 bonds (distance) P-C4' energy: -83.390 flat angles C4'-P-C4' energy: -83.027 flat angles P-C4'-P energy: -57.724 tors. eta vs tors. theta energy: -115.640 Dist. restrs. and SS energy: 9.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1302.001803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.001803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.427522 (E_RNA) where: Base-Base interactions energy: -939.875 where: short stacking energy: -375.895 Base-Backbone interact. energy: -2.784 local terms energy: -361.768441 where: bonds (distance) C4'-P energy: -59.691 bonds (distance) P-C4' energy: -69.035 flat angles C4'-P-C4' energy: -80.817 flat angles P-C4'-P energy: -55.711 tors. eta vs tors. theta energy: -96.514 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -1261.322013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.322013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.149560 (E_RNA) where: Base-Base interactions energy: -893.384 where: short stacking energy: -381.032 Base-Backbone interact. energy: -2.543 local terms energy: -366.223332 where: bonds (distance) C4'-P energy: -64.424 bonds (distance) P-C4' energy: -66.508 flat angles C4'-P-C4' energy: -83.802 flat angles P-C4'-P energy: -49.333 tors. eta vs tors. theta energy: -102.156 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -1224.606489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.606489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.440456 (E_RNA) where: Base-Base interactions energy: -855.438 where: short stacking energy: -346.310 Base-Backbone interact. energy: -0.373 local terms energy: -371.628975 where: bonds (distance) C4'-P energy: -73.400 bonds (distance) P-C4' energy: -65.660 flat angles C4'-P-C4' energy: -76.404 flat angles P-C4'-P energy: -59.778 tors. eta vs tors. theta energy: -96.386 Dist. restrs. and SS energy: 2.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -1181.647082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.647082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.148404 (E_RNA) where: Base-Base interactions energy: -845.074 where: short stacking energy: -328.614 Base-Backbone interact. energy: -1.200 local terms energy: -335.873784 where: bonds (distance) C4'-P energy: -69.842 bonds (distance) P-C4' energy: -67.245 flat angles C4'-P-C4' energy: -68.279 flat angles P-C4'-P energy: -45.769 tors. eta vs tors. theta energy: -84.739 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -1116.253599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.253599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.978547 (E_RNA) where: Base-Base interactions energy: -803.530 where: short stacking energy: -328.923 Base-Backbone interact. energy: -0.286 local terms energy: -315.162086 where: bonds (distance) C4'-P energy: -65.667 bonds (distance) P-C4' energy: -68.397 flat angles C4'-P-C4' energy: -67.835 flat angles P-C4'-P energy: -34.963 tors. eta vs tors. theta energy: -78.300 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -1084.110951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.110951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.222466 (E_RNA) where: Base-Base interactions energy: -778.213 where: short stacking energy: -303.758 Base-Backbone interact. energy: -2.598 local terms energy: -310.411507 where: bonds (distance) C4'-P energy: -58.359 bonds (distance) P-C4' energy: -65.785 flat angles C4'-P-C4' energy: -75.334 flat angles P-C4'-P energy: -47.490 tors. eta vs tors. theta energy: -63.443 Dist. restrs. and SS energy: 7.112 (S_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: 63 Temperature: 1.250000 Total energy: -1060.917547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.917547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.284100 (E_RNA) where: Base-Base interactions energy: -749.608 where: short stacking energy: -299.995 Base-Backbone interact. energy: -2.234 local terms energy: -311.442315 where: bonds (distance) C4'-P energy: -58.298 bonds (distance) P-C4' energy: -71.007 flat angles C4'-P-C4' energy: -69.811 flat angles P-C4'-P energy: -37.092 tors. eta vs tors. theta energy: -75.235 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -959.623426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.623426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.001716 (E_RNA) where: Base-Base interactions energy: -689.570 where: short stacking energy: -255.807 Base-Backbone interact. energy: -1.637 local terms energy: -272.794447 where: bonds (distance) C4'-P energy: -55.845 bonds (distance) P-C4' energy: -63.896 flat angles C4'-P-C4' energy: -58.748 flat angles P-C4'-P energy: -37.546 tors. eta vs tors. theta energy: -56.760 Dist. restrs. and SS energy: 4.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -981.096497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.096497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.189842 (E_RNA) where: Base-Base interactions energy: -683.548 where: short stacking energy: -289.634 Base-Backbone interact. energy: -0.965 local terms energy: -305.676932 where: bonds (distance) C4'-P energy: -62.049 bonds (distance) P-C4' energy: -51.254 flat angles C4'-P-C4' energy: -59.637 flat angles P-C4'-P energy: -51.707 tors. eta vs tors. theta energy: -81.030 Dist. restrs. and SS energy: 9.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1347.302331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.302331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.775325 (E_RNA) where: Base-Base interactions energy: -944.225 where: short stacking energy: -396.247 Base-Backbone interact. energy: -1.159 local terms energy: -409.391070 where: bonds (distance) C4'-P energy: -68.550 bonds (distance) P-C4' energy: -81.952 flat angles C4'-P-C4' energy: -86.625 flat angles P-C4'-P energy: -60.146 tors. eta vs tors. theta energy: -112.119 Dist. restrs. and SS energy: 7.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -1305.394778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.394778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.832612 (E_RNA) where: Base-Base interactions energy: -915.100 where: short stacking energy: -379.519 Base-Backbone interact. energy: -0.945 local terms energy: -391.788057 where: bonds (distance) C4'-P energy: -66.691 bonds (distance) P-C4' energy: -82.075 flat angles C4'-P-C4' energy: -92.239 flat angles P-C4'-P energy: -50.887 tors. eta vs tors. theta energy: -99.896 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -1284.029530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.029530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.744719 (E_RNA) where: Base-Base interactions energy: -902.240 where: short stacking energy: -387.475 Base-Backbone interact. energy: -1.524 local terms energy: -382.981255 where: bonds (distance) C4'-P energy: -65.837 bonds (distance) P-C4' energy: -66.171 flat angles C4'-P-C4' energy: -87.217 flat angles P-C4'-P energy: -52.363 tors. eta vs tors. theta energy: -111.394 Dist. restrs. and SS energy: 2.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -1238.870484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.870484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.504416 (E_RNA) where: Base-Base interactions energy: -872.125 where: short stacking energy: -367.513 Base-Backbone interact. energy: 0.687 local terms energy: -370.066261 where: bonds (distance) C4'-P energy: -64.754 bonds (distance) P-C4' energy: -74.492 flat angles C4'-P-C4' energy: -76.889 flat angles P-C4'-P energy: -53.112 tors. eta vs tors. theta energy: -100.819 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -1175.362156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.362156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.888934 (E_RNA) where: Base-Base interactions energy: -806.894 where: short stacking energy: -335.885 Base-Backbone interact. energy: -2.449 local terms energy: -367.545708 where: bonds (distance) C4'-P energy: -64.848 bonds (distance) P-C4' energy: -71.388 flat angles C4'-P-C4' energy: -80.779 flat angles P-C4'-P energy: -56.285 tors. eta vs tors. theta energy: -94.246 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -1141.113180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.113180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.935771 (E_RNA) where: Base-Base interactions energy: -815.281 where: short stacking energy: -332.648 Base-Backbone interact. energy: -0.628 local terms energy: -329.026221 where: bonds (distance) C4'-P energy: -63.189 bonds (distance) P-C4' energy: -64.158 flat angles C4'-P-C4' energy: -70.215 flat angles P-C4'-P energy: -42.757 tors. eta vs tors. theta energy: -88.708 Dist. restrs. and SS energy: 3.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -1139.172285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.172285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.136058 (E_RNA) where: Base-Base interactions energy: -790.034 where: short stacking energy: -309.924 Base-Backbone interact. energy: -1.079 local terms energy: -350.023117 where: bonds (distance) C4'-P energy: -60.336 bonds (distance) P-C4' energy: -69.912 flat angles C4'-P-C4' energy: -80.870 flat angles P-C4'-P energy: -60.032 tors. eta vs tors. theta energy: -78.874 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -1092.689864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.689864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.822022 (E_RNA) where: Base-Base interactions energy: -770.929 where: short stacking energy: -320.300 Base-Backbone interact. energy: -0.190 local terms energy: -323.702245 where: bonds (distance) C4'-P energy: -53.607 bonds (distance) P-C4' energy: -70.865 flat angles C4'-P-C4' energy: -72.353 flat angles P-C4'-P energy: -42.842 tors. eta vs tors. theta energy: -84.036 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -1011.864315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.864315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.890605 (E_RNA) where: Base-Base interactions energy: -719.710 where: short stacking energy: -293.833 Base-Backbone interact. energy: -1.646 local terms energy: -294.534727 where: bonds (distance) C4'-P energy: -55.874 bonds (distance) P-C4' energy: -64.698 flat angles C4'-P-C4' energy: -61.489 flat angles P-C4'-P energy: -44.977 tors. eta vs tors. theta energy: -67.496 Dist. restrs. and SS energy: 4.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -964.639057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.639057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.798925 (E_RNA) where: Base-Base interactions energy: -677.356 where: short stacking energy: -280.911 Base-Backbone interact. energy: -1.001 local terms energy: -290.442193 where: bonds (distance) C4'-P energy: -47.081 bonds (distance) P-C4' energy: -58.322 flat angles C4'-P-C4' energy: -71.064 flat angles P-C4'-P energy: -51.934 tors. eta vs tors. theta energy: -62.042 Dist. restrs. and SS energy: 4.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1339.324990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.324990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.151795 (E_RNA) where: Base-Base interactions energy: -948.171 where: short stacking energy: -395.416 Base-Backbone interact. energy: 2.134 local terms energy: -403.114252 where: bonds (distance) C4'-P energy: -72.764 bonds (distance) P-C4' energy: -79.756 flat angles C4'-P-C4' energy: -82.303 flat angles P-C4'-P energy: -57.435 tors. eta vs tors. theta energy: -110.856 Dist. restrs. and SS energy: 9.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1309.523669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.523669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.708674 (E_RNA) where: Base-Base interactions energy: -923.696 where: short stacking energy: -382.199 Base-Backbone interact. energy: 0.614 local terms energy: -388.626537 where: bonds (distance) C4'-P energy: -67.871 bonds (distance) P-C4' energy: -68.569 flat angles C4'-P-C4' energy: -90.434 flat angles P-C4'-P energy: -56.420 tors. eta vs tors. theta energy: -105.333 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -1284.557381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.557381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.698343 (E_RNA) where: Base-Base interactions energy: -903.143 where: short stacking energy: -377.202 Base-Backbone interact. energy: -1.999 local terms energy: -380.556842 where: bonds (distance) C4'-P energy: -63.182 bonds (distance) P-C4' energy: -73.274 flat angles C4'-P-C4' energy: -82.831 flat angles P-C4'-P energy: -62.154 tors. eta vs tors. theta energy: -99.116 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -1248.964521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.964521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.066489 (E_RNA) where: Base-Base interactions energy: -886.300 where: short stacking energy: -366.609 Base-Backbone interact. energy: -2.480 local terms energy: -363.286387 where: bonds (distance) C4'-P energy: -51.114 bonds (distance) P-C4' energy: -65.656 flat angles C4'-P-C4' energy: -88.098 flat angles P-C4'-P energy: -51.123 tors. eta vs tors. theta energy: -107.296 Dist. restrs. and SS energy: 3.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -1187.816856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.816856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.156409 (E_RNA) where: Base-Base interactions energy: -847.451 where: short stacking energy: -343.537 Base-Backbone interact. energy: -2.468 local terms energy: -339.237660 where: bonds (distance) C4'-P energy: -66.923 bonds (distance) P-C4' energy: -63.395 flat angles C4'-P-C4' energy: -76.268 flat angles P-C4'-P energy: -48.622 tors. eta vs tors. theta energy: -84.030 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -1196.250812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.250812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.863860 (E_RNA) where: Base-Base interactions energy: -845.745 where: short stacking energy: -331.824 Base-Backbone interact. energy: -0.800 local terms energy: -350.319117 where: bonds (distance) C4'-P energy: -55.740 bonds (distance) P-C4' energy: -67.661 flat angles C4'-P-C4' energy: -82.069 flat angles P-C4'-P energy: -52.699 tors. eta vs tors. theta energy: -92.151 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -1135.661571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.661571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.224244 (E_RNA) where: Base-Base interactions energy: -800.200 where: short stacking energy: -323.442 Base-Backbone interact. energy: -2.374 local terms energy: -337.650128 where: bonds (distance) C4'-P energy: -62.473 bonds (distance) P-C4' energy: -67.885 flat angles C4'-P-C4' energy: -74.006 flat angles P-C4'-P energy: -45.042 tors. eta vs tors. theta energy: -88.245 Dist. restrs. and SS energy: 4.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -1066.276269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.276269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.557628 (E_RNA) where: Base-Base interactions energy: -769.929 where: short stacking energy: -323.599 Base-Backbone interact. energy: -0.347 local terms energy: -299.282121 where: bonds (distance) C4'-P energy: -52.025 bonds (distance) P-C4' energy: -60.933 flat angles C4'-P-C4' energy: -66.704 flat angles P-C4'-P energy: -45.473 tors. eta vs tors. theta energy: -74.147 Dist. restrs. and SS energy: 3.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -1006.197985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.197985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.435817 (E_RNA) where: Base-Base interactions energy: -710.114 where: short stacking energy: -274.490 Base-Backbone interact. energy: -2.454 local terms energy: -294.867736 where: bonds (distance) C4'-P energy: -61.179 bonds (distance) P-C4' energy: -58.540 flat angles C4'-P-C4' energy: -71.090 flat angles P-C4'-P energy: -35.500 tors. eta vs tors. theta energy: -68.559 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -934.853572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.853572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.333936 (E_RNA) where: Base-Base interactions energy: -645.349 where: short stacking energy: -252.858 Base-Backbone interact. energy: -0.700 local terms energy: -294.285802 where: bonds (distance) C4'-P energy: -60.562 bonds (distance) P-C4' energy: -65.995 flat angles C4'-P-C4' energy: -55.953 flat angles P-C4'-P energy: -42.975 tors. eta vs tors. theta energy: -68.801 Dist. restrs. and SS energy: 5.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1339.818391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.818391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.594150 (E_RNA) where: Base-Base interactions energy: -954.709 where: short stacking energy: -398.195 Base-Backbone interact. energy: -0.047 local terms energy: -392.838158 where: bonds (distance) C4'-P energy: -68.583 bonds (distance) P-C4' energy: -73.132 flat angles C4'-P-C4' energy: -86.233 flat angles P-C4'-P energy: -53.979 tors. eta vs tors. theta energy: -110.911 Dist. restrs. and SS energy: 7.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1323.227787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.227787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.693256 (E_RNA) where: Base-Base interactions energy: -945.779 where: short stacking energy: -399.896 Base-Backbone interact. energy: 1.758 local terms energy: -381.672225 where: bonds (distance) C4'-P energy: -66.213 bonds (distance) P-C4' energy: -78.710 flat angles C4'-P-C4' energy: -79.579 flat angles P-C4'-P energy: -50.067 tors. eta vs tors. theta energy: -107.103 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -1270.837707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.837707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.501530 (E_RNA) where: Base-Base interactions energy: -904.065 where: short stacking energy: -370.519 Base-Backbone interact. energy: -3.262 local terms energy: -364.173663 where: bonds (distance) C4'-P energy: -68.345 bonds (distance) P-C4' energy: -69.440 flat angles C4'-P-C4' energy: -81.650 flat angles P-C4'-P energy: -43.479 tors. eta vs tors. theta energy: -101.259 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -1263.513454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.513454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.717548 (E_RNA) where: Base-Base interactions energy: -908.883 where: short stacking energy: -384.368 Base-Backbone interact. energy: -2.119 local terms energy: -355.715697 where: bonds (distance) C4'-P energy: -61.018 bonds (distance) P-C4' energy: -59.341 flat angles C4'-P-C4' energy: -85.477 flat angles P-C4'-P energy: -49.887 tors. eta vs tors. theta energy: -99.991 Dist. restrs. and SS energy: 3.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -1201.415984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.415984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.534348 (E_RNA) where: Base-Base interactions energy: -860.937 where: short stacking energy: -351.384 Base-Backbone interact. energy: 1.189 local terms energy: -342.786769 where: bonds (distance) C4'-P energy: -64.086 bonds (distance) P-C4' energy: -65.894 flat angles C4'-P-C4' energy: -69.555 flat angles P-C4'-P energy: -54.877 tors. eta vs tors. theta energy: -88.375 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -1130.663125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.663125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.049831 (E_RNA) where: Base-Base interactions energy: -813.433 where: short stacking energy: -322.609 Base-Backbone interact. energy: -0.036 local terms energy: -318.580270 where: bonds (distance) C4'-P energy: -61.398 bonds (distance) P-C4' energy: -61.261 flat angles C4'-P-C4' energy: -76.276 flat angles P-C4'-P energy: -44.599 tors. eta vs tors. theta energy: -75.046 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -1101.607303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.607303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.210848 (E_RNA) where: Base-Base interactions energy: -787.690 where: short stacking energy: -313.077 Base-Backbone interact. energy: -0.867 local terms energy: -314.653685 where: bonds (distance) C4'-P energy: -61.132 bonds (distance) P-C4' energy: -66.700 flat angles C4'-P-C4' energy: -69.638 flat angles P-C4'-P energy: -40.475 tors. eta vs tors. theta energy: -76.709 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -1061.816005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.816005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.480992 (E_RNA) where: Base-Base interactions energy: -740.556 where: short stacking energy: -307.929 Base-Backbone interact. energy: 2.204 local terms energy: -328.128885 where: bonds (distance) C4'-P energy: -67.345 bonds (distance) P-C4' energy: -56.961 flat angles C4'-P-C4' energy: -74.241 flat angles P-C4'-P energy: -53.221 tors. eta vs tors. theta energy: -76.361 Dist. restrs. and SS energy: 4.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -953.664600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.664600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.881495 (E_RNA) where: Base-Base interactions energy: -690.066 where: short stacking energy: -256.103 Base-Backbone interact. energy: -1.638 local terms energy: -268.178240 where: bonds (distance) C4'-P energy: -53.539 bonds (distance) P-C4' energy: -58.626 flat angles C4'-P-C4' energy: -66.290 flat angles P-C4'-P energy: -31.572 tors. eta vs tors. theta energy: -58.150 Dist. restrs. and SS energy: 6.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -953.768782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.768782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.362194 (E_RNA) where: Base-Base interactions energy: -677.326 where: short stacking energy: -275.975 Base-Backbone interact. energy: -0.431 local terms energy: -278.604683 where: bonds (distance) C4'-P energy: -72.002 bonds (distance) P-C4' energy: -47.672 flat angles C4'-P-C4' energy: -67.825 flat angles P-C4'-P energy: -29.960 tors. eta vs tors. theta energy: -61.145 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1329.677529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.677529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.730921 (E_RNA) where: Base-Base interactions energy: -937.583 where: short stacking energy: -404.649 Base-Backbone interact. energy: -2.675 local terms energy: -396.473414 where: bonds (distance) C4'-P energy: -72.182 bonds (distance) P-C4' energy: -66.035 flat angles C4'-P-C4' energy: -87.020 flat angles P-C4'-P energy: -58.851 tors. eta vs tors. theta energy: -112.386 Dist. restrs. and SS energy: 7.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1304.978789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.978789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.077440 (E_RNA) where: Base-Base interactions energy: -911.992 where: short stacking energy: -362.275 Base-Backbone interact. energy: -1.789 local terms energy: -392.295897 where: bonds (distance) C4'-P energy: -75.648 bonds (distance) P-C4' energy: -74.699 flat angles C4'-P-C4' energy: -87.033 flat angles P-C4'-P energy: -56.631 tors. eta vs tors. theta energy: -98.285 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -1231.826686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.826686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.562523 (E_RNA) where: Base-Base interactions energy: -873.722 where: short stacking energy: -362.841 Base-Backbone interact. energy: 0.655 local terms energy: -359.495864 where: bonds (distance) C4'-P energy: -67.722 bonds (distance) P-C4' energy: -67.189 flat angles C4'-P-C4' energy: -78.314 flat angles P-C4'-P energy: -55.506 tors. eta vs tors. theta energy: -90.765 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -1247.340630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.340630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.016400 (E_RNA) where: Base-Base interactions energy: -863.769 where: short stacking energy: -358.415 Base-Backbone interact. energy: -0.354 local terms energy: -384.894047 where: bonds (distance) C4'-P energy: -76.991 bonds (distance) P-C4' energy: -73.160 flat angles C4'-P-C4' energy: -80.641 flat angles P-C4'-P energy: -52.131 tors. eta vs tors. theta energy: -101.971 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -1201.419406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.419406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.659954 (E_RNA) where: Base-Base interactions energy: -827.915 where: short stacking energy: -339.757 Base-Backbone interact. energy: -1.586 local terms energy: -375.159043 where: bonds (distance) C4'-P energy: -56.799 bonds (distance) P-C4' energy: -78.955 flat angles C4'-P-C4' energy: -78.914 flat angles P-C4'-P energy: -61.636 tors. eta vs tors. theta energy: -98.854 Dist. restrs. and SS energy: 3.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -1096.401143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.401143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.777570 (E_RNA) where: Base-Base interactions energy: -777.041 where: short stacking energy: -334.436 Base-Backbone interact. energy: 2.951 local terms energy: -329.687549 where: bonds (distance) C4'-P energy: -55.704 bonds (distance) P-C4' energy: -66.414 flat angles C4'-P-C4' energy: -63.783 flat angles P-C4'-P energy: -51.392 tors. eta vs tors. theta energy: -92.395 Dist. restrs. and SS energy: 7.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -1048.839939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.839939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.454152 (E_RNA) where: Base-Base interactions energy: -767.162 where: short stacking energy: -306.579 Base-Backbone interact. energy: -1.076 local terms energy: -284.215751 where: bonds (distance) C4'-P energy: -55.570 bonds (distance) P-C4' energy: -58.089 flat angles C4'-P-C4' energy: -70.602 flat angles P-C4'-P energy: -35.340 tors. eta vs tors. theta energy: -64.614 Dist. restrs. and SS energy: 3.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -1009.376687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.376687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.177423 (E_RNA) where: Base-Base interactions energy: -721.151 where: short stacking energy: -258.055 Base-Backbone interact. energy: 2.691 local terms energy: -295.717324 where: bonds (distance) C4'-P energy: -48.010 bonds (distance) P-C4' energy: -67.682 flat angles C4'-P-C4' energy: -74.195 flat angles P-C4'-P energy: -34.083 tors. eta vs tors. theta energy: -71.748 Dist. restrs. and SS energy: 4.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -1007.195552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.195552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.709113 (E_RNA) where: Base-Base interactions energy: -716.221 where: short stacking energy: -286.645 Base-Backbone interact. energy: 1.317 local terms energy: -298.805348 where: bonds (distance) C4'-P energy: -53.298 bonds (distance) P-C4' energy: -75.332 flat angles C4'-P-C4' energy: -69.882 flat angles P-C4'-P energy: -31.974 tors. eta vs tors. theta energy: -68.319 Dist. restrs. and SS energy: 6.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -938.430894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.430894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.406998 (E_RNA) where: Base-Base interactions energy: -669.900 where: short stacking energy: -266.741 Base-Backbone interact. energy: -1.208 local terms energy: -272.299139 where: bonds (distance) C4'-P energy: -46.101 bonds (distance) P-C4' energy: -57.798 flat angles C4'-P-C4' energy: -66.575 flat angles P-C4'-P energy: -33.594 tors. eta vs tors. theta energy: -68.231 Dist. restrs. and SS energy: 4.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1338.605355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.605355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.466692 (E_RNA) where: Base-Base interactions energy: -954.118 where: short stacking energy: -390.925 Base-Backbone interact. energy: -1.203 local terms energy: -385.146020 where: bonds (distance) C4'-P energy: -71.173 bonds (distance) P-C4' energy: -83.988 flat angles C4'-P-C4' energy: -80.284 flat angles P-C4'-P energy: -51.890 tors. eta vs tors. theta energy: -97.811 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1307.033233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.033233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.238658 (E_RNA) where: Base-Base interactions energy: -915.493 where: short stacking energy: -375.864 Base-Backbone interact. energy: -2.434 local terms energy: -396.310958 where: bonds (distance) C4'-P energy: -66.727 bonds (distance) P-C4' energy: -75.188 flat angles C4'-P-C4' energy: -85.148 flat angles P-C4'-P energy: -64.055 tors. eta vs tors. theta energy: -105.193 Dist. restrs. and SS energy: 7.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -1265.876457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.876457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.257948 (E_RNA) where: Base-Base interactions energy: -898.837 where: short stacking energy: -383.225 Base-Backbone interact. energy: -2.719 local terms energy: -366.702477 where: bonds (distance) C4'-P energy: -63.692 bonds (distance) P-C4' energy: -74.400 flat angles C4'-P-C4' energy: -79.091 flat angles P-C4'-P energy: -52.274 tors. eta vs tors. theta energy: -97.245 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -1202.798746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.798746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.785393 (E_RNA) where: Base-Base interactions energy: -837.966 where: short stacking energy: -366.225 Base-Backbone interact. energy: -2.514 local terms energy: -364.305831 where: bonds (distance) C4'-P energy: -64.796 bonds (distance) P-C4' energy: -79.451 flat angles C4'-P-C4' energy: -77.572 flat angles P-C4'-P energy: -45.987 tors. eta vs tors. theta energy: -96.499 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -1221.113572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.113572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.798340 (E_RNA) where: Base-Base interactions energy: -862.054 where: short stacking energy: -345.861 Base-Backbone interact. energy: 0.613 local terms energy: -361.358036 where: bonds (distance) C4'-P energy: -65.955 bonds (distance) P-C4' energy: -69.339 flat angles C4'-P-C4' energy: -86.887 flat angles P-C4'-P energy: -45.589 tors. eta vs tors. theta energy: -93.587 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -1120.767684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.767684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.890627 (E_RNA) where: Base-Base interactions energy: -780.496 where: short stacking energy: -327.357 Base-Backbone interact. energy: -2.244 local terms energy: -340.150799 where: bonds (distance) C4'-P energy: -55.906 bonds (distance) P-C4' energy: -76.465 flat angles C4'-P-C4' energy: -71.853 flat angles P-C4'-P energy: -56.469 tors. eta vs tors. theta energy: -79.457 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -1091.611479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.611479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.846947 (E_RNA) where: Base-Base interactions energy: -754.626 where: short stacking energy: -322.484 Base-Backbone interact. energy: -1.776 local terms energy: -339.444689 where: bonds (distance) C4'-P energy: -65.031 bonds (distance) P-C4' energy: -70.280 flat angles C4'-P-C4' energy: -74.465 flat angles P-C4'-P energy: -43.470 tors. eta vs tors. theta energy: -86.199 Dist. restrs. and SS energy: 4.235 (S_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: 68 Temperature: 1.250000 Total energy: -1005.636390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.636390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.082344 (E_RNA) where: Base-Base interactions energy: -719.195 where: short stacking energy: -290.250 Base-Backbone interact. energy: -1.418 local terms energy: -287.469532 where: bonds (distance) C4'-P energy: -53.907 bonds (distance) P-C4' energy: -55.355 flat angles C4'-P-C4' energy: -71.474 flat angles P-C4'-P energy: -31.467 tors. eta vs tors. theta energy: -75.267 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -1074.151214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.151214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.973973 (E_RNA) where: Base-Base interactions energy: -771.243 where: short stacking energy: -310.203 Base-Backbone interact. energy: -2.045 local terms energy: -302.685646 where: bonds (distance) C4'-P energy: -59.117 bonds (distance) P-C4' energy: -65.992 flat angles C4'-P-C4' energy: -65.687 flat angles P-C4'-P energy: -32.875 tors. eta vs tors. theta energy: -79.015 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -994.343973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.343973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.159637 (E_RNA) where: Base-Base interactions energy: -703.907 where: short stacking energy: -269.655 Base-Backbone interact. energy: -0.970 local terms energy: -292.281669 where: bonds (distance) C4'-P energy: -67.173 bonds (distance) P-C4' energy: -56.009 flat angles C4'-P-C4' energy: -60.311 flat angles P-C4'-P energy: -36.231 tors. eta vs tors. theta energy: -72.557 Dist. restrs. and SS energy: 2.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1331.677659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.677659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.371826 (E_RNA) where: Base-Base interactions energy: -935.763 where: short stacking energy: -391.844 Base-Backbone interact. energy: -2.785 local terms energy: -394.823812 where: bonds (distance) C4'-P energy: -75.731 bonds (distance) P-C4' energy: -78.044 flat angles C4'-P-C4' energy: -90.606 flat angles P-C4'-P energy: -49.148 tors. eta vs tors. theta energy: -101.295 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1332.839151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.839151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.682187 (E_RNA) where: Base-Base interactions energy: -947.493 where: short stacking energy: -401.226 Base-Backbone interact. energy: 0.814 local terms energy: -387.002446 where: bonds (distance) C4'-P energy: -74.318 bonds (distance) P-C4' energy: -74.320 flat angles C4'-P-C4' energy: -83.200 flat angles P-C4'-P energy: -51.385 tors. eta vs tors. theta energy: -103.779 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -1274.138835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.138835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.242365 (E_RNA) where: Base-Base interactions energy: -900.900 where: short stacking energy: -361.406 Base-Backbone interact. energy: -2.416 local terms energy: -379.925838 where: bonds (distance) C4'-P energy: -65.315 bonds (distance) P-C4' energy: -77.109 flat angles C4'-P-C4' energy: -81.094 flat angles P-C4'-P energy: -48.151 tors. eta vs tors. theta energy: -108.257 Dist. restrs. and SS energy: 9.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -1257.781433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.781433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.748423 (E_RNA) where: Base-Base interactions energy: -896.985 where: short stacking energy: -368.879 Base-Backbone interact. energy: 0.388 local terms energy: -363.151462 where: bonds (distance) C4'-P energy: -64.219 bonds (distance) P-C4' energy: -71.116 flat angles C4'-P-C4' energy: -77.986 flat angles P-C4'-P energy: -46.990 tors. eta vs tors. theta energy: -102.841 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -1199.948868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.948868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.806573 (E_RNA) where: Base-Base interactions energy: -841.306 where: short stacking energy: -335.936 Base-Backbone interact. energy: 0.024 local terms energy: -360.524979 where: bonds (distance) C4'-P energy: -69.487 bonds (distance) P-C4' energy: -68.988 flat angles C4'-P-C4' energy: -79.174 flat angles P-C4'-P energy: -47.779 tors. eta vs tors. theta energy: -95.098 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -1112.596561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.596561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.017504 (E_RNA) where: Base-Base interactions energy: -765.739 where: short stacking energy: -303.424 Base-Backbone interact. energy: -1.521 local terms energy: -346.757848 where: bonds (distance) C4'-P energy: -64.886 bonds (distance) P-C4' energy: -71.349 flat angles C4'-P-C4' energy: -74.029 flat angles P-C4'-P energy: -59.876 tors. eta vs tors. theta energy: -76.618 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -1119.855712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.855712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.043913 (E_RNA) where: Base-Base interactions energy: -801.151 where: short stacking energy: -313.476 Base-Backbone interact. energy: -1.941 local terms energy: -317.952010 where: bonds (distance) C4'-P energy: -71.309 bonds (distance) P-C4' energy: -63.049 flat angles C4'-P-C4' energy: -69.724 flat angles P-C4'-P energy: -35.590 tors. eta vs tors. theta energy: -78.281 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -1051.774555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.774555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.419647 (E_RNA) where: Base-Base interactions energy: -741.161 where: short stacking energy: -281.921 Base-Backbone interact. energy: 1.948 local terms energy: -314.206390 where: bonds (distance) C4'-P energy: -63.067 bonds (distance) P-C4' energy: -60.035 flat angles C4'-P-C4' energy: -77.397 flat angles P-C4'-P energy: -50.643 tors. eta vs tors. theta energy: -63.064 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -1006.746875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.746875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.040501 (E_RNA) where: Base-Base interactions energy: -705.674 where: short stacking energy: -278.466 Base-Backbone interact. energy: -1.068 local terms energy: -303.298207 where: bonds (distance) C4'-P energy: -58.118 bonds (distance) P-C4' energy: -61.871 flat angles C4'-P-C4' energy: -62.677 flat angles P-C4'-P energy: -49.332 tors. eta vs tors. theta energy: -71.300 Dist. restrs. and SS energy: 3.294 (S_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: 69 Temperature: 1.350000 Total energy: -976.748445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.748445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.738733 (E_RNA) where: Base-Base interactions energy: -675.333 where: short stacking energy: -265.406 Base-Backbone interact. energy: -0.639 local terms energy: -308.766391 where: bonds (distance) C4'-P energy: -65.016 bonds (distance) P-C4' energy: -58.277 flat angles C4'-P-C4' energy: -73.665 flat angles P-C4'-P energy: -44.212 tors. eta vs tors. theta energy: -67.597 Dist. restrs. and SS energy: 7.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1346.188931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.188931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.683735 (E_RNA) where: Base-Base interactions energy: -948.182 where: short stacking energy: -391.058 Base-Backbone interact. energy: -1.039 local terms energy: -398.463183 where: bonds (distance) C4'-P energy: -73.424 bonds (distance) P-C4' energy: -72.635 flat angles C4'-P-C4' energy: -89.594 flat angles P-C4'-P energy: -58.447 tors. eta vs tors. theta energy: -104.364 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -1298.751055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.751055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.081717 (E_RNA) where: Base-Base interactions energy: -910.763 where: short stacking energy: -381.099 Base-Backbone interact. energy: 2.462 local terms energy: -391.780490 where: bonds (distance) C4'-P energy: -66.183 bonds (distance) P-C4' energy: -70.483 flat angles C4'-P-C4' energy: -88.067 flat angles P-C4'-P energy: -66.000 tors. eta vs tors. theta energy: -101.047 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -1301.915978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.915978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.498724 (E_RNA) where: Base-Base interactions energy: -918.260 where: short stacking energy: -381.478 Base-Backbone interact. energy: -3.166 local terms energy: -387.073383 where: bonds (distance) C4'-P energy: -74.911 bonds (distance) P-C4' energy: -67.502 flat angles C4'-P-C4' energy: -75.814 flat angles P-C4'-P energy: -56.664 tors. eta vs tors. theta energy: -112.183 Dist. restrs. and SS energy: 6.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -1262.082375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.082375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.723713 (E_RNA) where: Base-Base interactions energy: -891.533 where: short stacking energy: -368.566 Base-Backbone interact. energy: -2.078 local terms energy: -372.112351 where: bonds (distance) C4'-P energy: -67.406 bonds (distance) P-C4' energy: -76.749 flat angles C4'-P-C4' energy: -79.121 flat angles P-C4'-P energy: -46.002 tors. eta vs tors. theta energy: -102.835 Dist. restrs. and SS energy: 3.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -1166.154986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.154986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.040353 (E_RNA) where: Base-Base interactions energy: -810.972 where: short stacking energy: -326.407 Base-Backbone interact. energy: -0.319 local terms energy: -355.749556 where: bonds (distance) C4'-P energy: -65.433 bonds (distance) P-C4' energy: -83.571 flat angles C4'-P-C4' energy: -79.193 flat angles P-C4'-P energy: -45.151 tors. eta vs tors. theta energy: -82.401 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -1131.581808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.581808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.492433 (E_RNA) where: Base-Base interactions energy: -806.334 where: short stacking energy: -338.843 Base-Backbone interact. energy: 0.322 local terms energy: -327.479806 where: bonds (distance) C4'-P energy: -59.747 bonds (distance) P-C4' energy: -60.652 flat angles C4'-P-C4' energy: -82.433 flat angles P-C4'-P energy: -43.200 tors. eta vs tors. theta energy: -81.448 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -1120.149415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.149415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.314670 (E_RNA) where: Base-Base interactions energy: -790.409 where: short stacking energy: -316.266 Base-Backbone interact. energy: -1.665 local terms energy: -329.240403 where: bonds (distance) C4'-P energy: -71.218 bonds (distance) P-C4' energy: -63.308 flat angles C4'-P-C4' energy: -73.467 flat angles P-C4'-P energy: -51.501 tors. eta vs tors. theta energy: -69.747 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -1023.300474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.300474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.823693 (E_RNA) where: Base-Base interactions energy: -723.590 where: short stacking energy: -289.160 Base-Backbone interact. energy: 1.276 local terms energy: -305.509529 where: bonds (distance) C4'-P energy: -71.183 bonds (distance) P-C4' energy: -71.498 flat angles C4'-P-C4' energy: -65.310 flat angles P-C4'-P energy: -39.976 tors. eta vs tors. theta energy: -57.542 Dist. restrs. and SS energy: 4.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -997.441863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.441863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.179286 (E_RNA) where: Base-Base interactions energy: -681.804 where: short stacking energy: -261.550 Base-Backbone interact. energy: 1.144 local terms energy: -322.518509 where: bonds (distance) C4'-P energy: -72.368 bonds (distance) P-C4' energy: -62.593 flat angles C4'-P-C4' energy: -78.961 flat angles P-C4'-P energy: -43.091 tors. eta vs tors. theta energy: -65.506 Dist. restrs. and SS energy: 5.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -936.548937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.548937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.892014 (E_RNA) where: Base-Base interactions energy: -652.423 where: short stacking energy: -273.693 Base-Backbone interact. energy: -0.155 local terms energy: -289.313531 where: bonds (distance) C4'-P energy: -59.953 bonds (distance) P-C4' energy: -58.472 flat angles C4'-P-C4' energy: -52.989 flat angles P-C4'-P energy: -53.753 tors. eta vs tors. theta energy: -64.147 Dist. restrs. and SS energy: 5.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1366.715348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.715348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.632729 (E_RNA) where: Base-Base interactions energy: -965.826 where: short stacking energy: -393.153 Base-Backbone interact. energy: -1.399 local terms energy: -400.407878 where: bonds (distance) C4'-P energy: -74.621 bonds (distance) P-C4' energy: -76.509 flat angles C4'-P-C4' energy: -90.646 flat angles P-C4'-P energy: -59.417 tors. eta vs tors. theta energy: -99.214 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1290.027738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.027738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.176607 (E_RNA) where: Base-Base interactions energy: -911.669 where: short stacking energy: -365.363 Base-Backbone interact. energy: 1.309 local terms energy: -386.817182 where: bonds (distance) C4'-P energy: -70.409 bonds (distance) P-C4' energy: -80.022 flat angles C4'-P-C4' energy: -84.401 flat angles P-C4'-P energy: -51.436 tors. eta vs tors. theta energy: -100.550 Dist. restrs. and SS energy: 7.149 (S_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: 71 Temperature: 1.000000 Total energy: -1272.269066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.269066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.133693 (E_RNA) where: Base-Base interactions energy: -887.852 where: short stacking energy: -371.879 Base-Backbone interact. energy: -0.687 local terms energy: -384.595149 where: bonds (distance) C4'-P energy: -79.991 bonds (distance) P-C4' energy: -73.100 flat angles C4'-P-C4' energy: -80.699 flat angles P-C4'-P energy: -53.819 tors. eta vs tors. theta energy: -96.986 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -1255.592447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.592447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.859880 (E_RNA) where: Base-Base interactions energy: -883.650 where: short stacking energy: -379.488 Base-Backbone interact. energy: 1.185 local terms energy: -375.394251 where: bonds (distance) C4'-P energy: -65.806 bonds (distance) P-C4' energy: -67.577 flat angles C4'-P-C4' energy: -75.395 flat angles P-C4'-P energy: -51.687 tors. eta vs tors. theta energy: -114.929 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -1175.167917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.167917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.206475 (E_RNA) where: Base-Base interactions energy: -819.141 where: short stacking energy: -340.716 Base-Backbone interact. energy: 3.154 local terms energy: -363.219882 where: bonds (distance) C4'-P energy: -74.967 bonds (distance) P-C4' energy: -77.994 flat angles C4'-P-C4' energy: -79.551 flat angles P-C4'-P energy: -48.391 tors. eta vs tors. theta energy: -82.318 Dist. restrs. and SS energy: 4.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -1159.083082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.083082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.303193 (E_RNA) where: Base-Base interactions energy: -828.065 where: short stacking energy: -346.144 Base-Backbone interact. energy: -1.506 local terms energy: -330.731761 where: bonds (distance) C4'-P energy: -54.412 bonds (distance) P-C4' energy: -61.603 flat angles C4'-P-C4' energy: -78.054 flat angles P-C4'-P energy: -46.803 tors. eta vs tors. theta energy: -89.860 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -1112.599671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.599671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.683333 (E_RNA) where: Base-Base interactions energy: -771.395 where: short stacking energy: -314.471 Base-Backbone interact. energy: -1.841 local terms energy: -340.446438 where: bonds (distance) C4'-P energy: -61.574 bonds (distance) P-C4' energy: -63.697 flat angles C4'-P-C4' energy: -79.145 flat angles P-C4'-P energy: -45.690 tors. eta vs tors. theta energy: -90.341 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -1041.328275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.328275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.920439 (E_RNA) where: Base-Base interactions energy: -745.383 where: short stacking energy: -299.174 Base-Backbone interact. energy: -0.886 local terms energy: -296.651309 where: bonds (distance) C4'-P energy: -59.078 bonds (distance) P-C4' energy: -63.875 flat angles C4'-P-C4' energy: -62.454 flat angles P-C4'-P energy: -35.692 tors. eta vs tors. theta energy: -75.552 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -984.328232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.328232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.434533 (E_RNA) where: Base-Base interactions energy: -709.704 where: short stacking energy: -274.264 Base-Backbone interact. energy: -1.688 local terms energy: -277.043332 where: bonds (distance) C4'-P energy: -64.647 bonds (distance) P-C4' energy: -59.111 flat angles C4'-P-C4' energy: -59.512 flat angles P-C4'-P energy: -29.712 tors. eta vs tors. theta energy: -64.062 Dist. restrs. and SS energy: 4.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -937.924598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.924598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.582069 (E_RNA) where: Base-Base interactions energy: -673.988 where: short stacking energy: -269.001 Base-Backbone interact. energy: -0.869 local terms energy: -269.724925 where: bonds (distance) C4'-P energy: -53.053 bonds (distance) P-C4' energy: -44.698 flat angles C4'-P-C4' energy: -65.565 flat angles P-C4'-P energy: -40.613 tors. eta vs tors. theta energy: -65.796 Dist. restrs. and SS energy: 6.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1349.516990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.516990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.718284 (E_RNA) where: Base-Base interactions energy: -950.535 where: short stacking energy: -379.165 Base-Backbone interact. energy: -1.458 local terms energy: -399.725560 where: bonds (distance) C4'-P energy: -76.076 bonds (distance) P-C4' energy: -76.606 flat angles C4'-P-C4' energy: -79.908 flat angles P-C4'-P energy: -54.984 tors. eta vs tors. theta energy: -112.151 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1307.543189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.543189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.523959 (E_RNA) where: Base-Base interactions energy: -927.869 where: short stacking energy: -383.830 Base-Backbone interact. energy: -2.333 local terms energy: -385.322623 where: bonds (distance) C4'-P energy: -74.680 bonds (distance) P-C4' energy: -69.703 flat angles C4'-P-C4' energy: -78.029 flat angles P-C4'-P energy: -48.562 tors. eta vs tors. theta energy: -114.349 Dist. restrs. and SS energy: 7.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -1294.307096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.307096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.368820 (E_RNA) where: Base-Base interactions energy: -897.601 where: short stacking energy: -382.247 Base-Backbone interact. energy: -0.466 local terms energy: -399.301692 where: bonds (distance) C4'-P energy: -67.095 bonds (distance) P-C4' energy: -71.565 flat angles C4'-P-C4' energy: -86.947 flat angles P-C4'-P energy: -66.852 tors. eta vs tors. theta energy: -106.842 Dist. restrs. and SS energy: 3.062 (S_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: 72 Temperature: 1.050000 Total energy: -1244.810454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.810454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.765388 (E_RNA) where: Base-Base interactions energy: -875.008 where: short stacking energy: -379.022 Base-Backbone interact. energy: 1.257 local terms energy: -374.014143 where: bonds (distance) C4'-P energy: -65.016 bonds (distance) P-C4' energy: -73.922 flat angles C4'-P-C4' energy: -79.586 flat angles P-C4'-P energy: -61.250 tors. eta vs tors. theta energy: -94.239 Dist. restrs. and SS energy: 2.955 (S_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: 72 Temperature: 1.100000 Total energy: -1145.484924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.484924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.860590 (E_RNA) where: Base-Base interactions energy: -801.107 where: short stacking energy: -342.516 Base-Backbone interact. energy: -2.904 local terms energy: -342.849404 where: bonds (distance) C4'-P energy: -76.822 bonds (distance) P-C4' energy: -64.067 flat angles C4'-P-C4' energy: -75.423 flat angles P-C4'-P energy: -38.082 tors. eta vs tors. theta energy: -88.454 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -1142.122521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.122521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.312419 (E_RNA) where: Base-Base interactions energy: -803.782 where: short stacking energy: -330.758 Base-Backbone interact. energy: 0.006 local terms energy: -340.536561 where: bonds (distance) C4'-P energy: -51.297 bonds (distance) P-C4' energy: -71.826 flat angles C4'-P-C4' energy: -84.171 flat angles P-C4'-P energy: -37.287 tors. eta vs tors. theta energy: -95.955 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -1123.585462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.585462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.062181 (E_RNA) where: Base-Base interactions energy: -803.356 where: short stacking energy: -346.783 Base-Backbone interact. energy: -0.247 local terms energy: -322.458930 where: bonds (distance) C4'-P energy: -55.773 bonds (distance) P-C4' energy: -64.508 flat angles C4'-P-C4' energy: -79.249 flat angles P-C4'-P energy: -31.689 tors. eta vs tors. theta energy: -91.240 Dist. restrs. and SS energy: 2.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -1056.824926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.824926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.439189 (E_RNA) where: Base-Base interactions energy: -759.782 where: short stacking energy: -301.751 Base-Backbone interact. energy: 2.358 local terms energy: -301.014919 where: bonds (distance) C4'-P energy: -64.804 bonds (distance) P-C4' energy: -62.685 flat angles C4'-P-C4' energy: -53.029 flat angles P-C4'-P energy: -40.257 tors. eta vs tors. theta energy: -80.239 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -1051.218217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.218217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.216861 (E_RNA) where: Base-Base interactions energy: -760.163 where: short stacking energy: -300.484 Base-Backbone interact. energy: -1.175 local terms energy: -292.878888 where: bonds (distance) C4'-P energy: -60.616 bonds (distance) P-C4' energy: -62.099 flat angles C4'-P-C4' energy: -57.334 flat angles P-C4'-P energy: -39.773 tors. eta vs tors. theta energy: -73.057 Dist. restrs. and SS energy: 2.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -923.399733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.399733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.987557 (E_RNA) where: Base-Base interactions energy: -656.094 where: short stacking energy: -275.714 Base-Backbone interact. energy: 0.706 local terms energy: -278.599271 where: bonds (distance) C4'-P energy: -55.561 bonds (distance) P-C4' energy: -45.508 flat angles C4'-P-C4' energy: -72.090 flat angles P-C4'-P energy: -44.872 tors. eta vs tors. theta energy: -60.568 Dist. restrs. and SS energy: 10.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1359.001435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.001435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.908539 (E_RNA) where: Base-Base interactions energy: -959.364 where: short stacking energy: -401.277 Base-Backbone interact. energy: -1.353 local terms energy: -400.191705 where: bonds (distance) C4'-P energy: -77.157 bonds (distance) P-C4' energy: -80.471 flat angles C4'-P-C4' energy: -78.876 flat angles P-C4'-P energy: -58.081 tors. eta vs tors. theta energy: -105.607 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1303.682605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.682605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.756294 (E_RNA) where: Base-Base interactions energy: -917.478 where: short stacking energy: -384.103 Base-Backbone interact. energy: -1.278 local terms energy: -387.000548 where: bonds (distance) C4'-P energy: -73.075 bonds (distance) P-C4' energy: -73.138 flat angles C4'-P-C4' energy: -85.435 flat angles P-C4'-P energy: -59.110 tors. eta vs tors. theta energy: -96.243 Dist. restrs. and SS energy: 2.074 (S_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: 73 Temperature: 1.000000 Total energy: -1274.339025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.339025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.426150 (E_RNA) where: Base-Base interactions energy: -898.689 where: short stacking energy: -382.383 Base-Backbone interact. energy: 0.626 local terms energy: -382.363101 where: bonds (distance) C4'-P energy: -71.939 bonds (distance) P-C4' energy: -63.044 flat angles C4'-P-C4' energy: -85.334 flat angles P-C4'-P energy: -55.349 tors. eta vs tors. theta energy: -106.697 Dist. restrs. and SS energy: 6.087 (S_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: 73 Temperature: 1.050000 Total energy: -1267.938813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.938813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.345243 (E_RNA) where: Base-Base interactions energy: -885.363 where: short stacking energy: -372.793 Base-Backbone interact. energy: 0.425 local terms energy: -384.407062 where: bonds (distance) C4'-P energy: -73.744 bonds (distance) P-C4' energy: -73.826 flat angles C4'-P-C4' energy: -71.402 flat angles P-C4'-P energy: -58.626 tors. eta vs tors. theta energy: -106.809 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -1163.764205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.764205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.325680 (E_RNA) where: Base-Base interactions energy: -802.753 where: short stacking energy: -336.144 Base-Backbone interact. energy: 1.183 local terms energy: -363.755422 where: bonds (distance) C4'-P energy: -68.933 bonds (distance) P-C4' energy: -73.879 flat angles C4'-P-C4' energy: -77.187 flat angles P-C4'-P energy: -54.777 tors. eta vs tors. theta energy: -88.979 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -1122.028692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.028692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.007069 (E_RNA) where: Base-Base interactions energy: -786.030 where: short stacking energy: -333.323 Base-Backbone interact. energy: -2.107 local terms energy: -336.869503 where: bonds (distance) C4'-P energy: -62.860 bonds (distance) P-C4' energy: -65.183 flat angles C4'-P-C4' energy: -74.062 flat angles P-C4'-P energy: -51.078 tors. eta vs tors. theta energy: -83.686 Dist. restrs. and SS energy: 2.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -1128.097377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.097377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.312812 (E_RNA) where: Base-Base interactions energy: -792.489 where: short stacking energy: -326.220 Base-Backbone interact. energy: -1.434 local terms energy: -337.389697 where: bonds (distance) C4'-P energy: -59.828 bonds (distance) P-C4' energy: -67.014 flat angles C4'-P-C4' energy: -84.201 flat angles P-C4'-P energy: -32.840 tors. eta vs tors. theta energy: -93.506 Dist. restrs. and SS energy: 3.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -1064.669667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.669667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.696294 (E_RNA) where: Base-Base interactions energy: -760.350 where: short stacking energy: -309.420 Base-Backbone interact. energy: -1.296 local terms energy: -305.050955 where: bonds (distance) C4'-P energy: -54.757 bonds (distance) P-C4' energy: -65.260 flat angles C4'-P-C4' energy: -67.234 flat angles P-C4'-P energy: -38.696 tors. eta vs tors. theta energy: -79.104 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -996.574679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.574679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.960482 (E_RNA) where: Base-Base interactions energy: -728.289 where: short stacking energy: -284.804 Base-Backbone interact. energy: -0.801 local terms energy: -269.869875 where: bonds (distance) C4'-P energy: -53.194 bonds (distance) P-C4' energy: -54.007 flat angles C4'-P-C4' energy: -63.811 flat angles P-C4'-P energy: -30.385 tors. eta vs tors. theta energy: -68.472 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -948.261314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.261314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.086006 (E_RNA) where: Base-Base interactions energy: -677.156 where: short stacking energy: -268.969 Base-Backbone interact. energy: -0.849 local terms energy: -278.081467 where: bonds (distance) C4'-P energy: -50.809 bonds (distance) P-C4' energy: -61.995 flat angles C4'-P-C4' energy: -66.874 flat angles P-C4'-P energy: -37.443 tors. eta vs tors. theta energy: -60.961 Dist. restrs. and SS energy: 7.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1345.832732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.832732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.065516 (E_RNA) where: Base-Base interactions energy: -944.638 where: short stacking energy: -386.073 Base-Backbone interact. energy: -0.982 local terms energy: -401.445834 where: bonds (distance) C4'-P energy: -71.227 bonds (distance) P-C4' energy: -80.298 flat angles C4'-P-C4' energy: -83.124 flat angles P-C4'-P energy: -56.260 tors. eta vs tors. theta energy: -110.538 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1318.746024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.746024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.922028 (E_RNA) where: Base-Base interactions energy: -946.167 where: short stacking energy: -391.194 Base-Backbone interact. energy: 2.284 local terms energy: -377.039263 where: bonds (distance) C4'-P energy: -65.463 bonds (distance) P-C4' energy: -68.428 flat angles C4'-P-C4' energy: -79.861 flat angles P-C4'-P energy: -57.158 tors. eta vs tors. theta energy: -106.130 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -1276.404823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.404823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.487341 (E_RNA) where: Base-Base interactions energy: -886.713 where: short stacking energy: -377.819 Base-Backbone interact. energy: -2.501 local terms energy: -393.272849 where: bonds (distance) C4'-P energy: -71.835 bonds (distance) P-C4' energy: -73.563 flat angles C4'-P-C4' energy: -86.329 flat angles P-C4'-P energy: -58.821 tors. eta vs tors. theta energy: -102.726 Dist. restrs. and SS energy: 6.083 (S_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: 74 Temperature: 1.050000 Total energy: -1271.965083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.965083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.992706 (E_RNA) where: Base-Base interactions energy: -894.701 where: short stacking energy: -380.594 Base-Backbone interact. energy: 0.823 local terms energy: -380.115078 where: bonds (distance) C4'-P energy: -68.696 bonds (distance) P-C4' energy: -74.009 flat angles C4'-P-C4' energy: -85.542 flat angles P-C4'-P energy: -47.692 tors. eta vs tors. theta energy: -104.176 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -1167.643879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.643879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.324745 (E_RNA) where: Base-Base interactions energy: -819.510 where: short stacking energy: -335.740 Base-Backbone interact. energy: -0.684 local terms energy: -348.130060 where: bonds (distance) C4'-P energy: -59.037 bonds (distance) P-C4' energy: -76.999 flat angles C4'-P-C4' energy: -82.813 flat angles P-C4'-P energy: -34.610 tors. eta vs tors. theta energy: -94.672 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -1143.940564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.940564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.607499 (E_RNA) where: Base-Base interactions energy: -790.418 where: short stacking energy: -318.212 Base-Backbone interact. energy: -0.756 local terms energy: -353.433693 where: bonds (distance) C4'-P energy: -69.037 bonds (distance) P-C4' energy: -71.189 flat angles C4'-P-C4' energy: -79.319 flat angles P-C4'-P energy: -51.520 tors. eta vs tors. theta energy: -82.369 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -1082.929573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.929573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.087483 (E_RNA) where: Base-Base interactions energy: -762.705 where: short stacking energy: -307.514 Base-Backbone interact. energy: -0.459 local terms energy: -321.923747 where: bonds (distance) C4'-P energy: -61.945 bonds (distance) P-C4' energy: -63.538 flat angles C4'-P-C4' energy: -75.275 flat angles P-C4'-P energy: -38.612 tors. eta vs tors. theta energy: -82.553 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -1060.598474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.598474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.024836 (E_RNA) where: Base-Base interactions energy: -752.657 where: short stacking energy: -297.305 Base-Backbone interact. energy: 0.808 local terms energy: -310.175727 where: bonds (distance) C4'-P energy: -57.612 bonds (distance) P-C4' energy: -56.467 flat angles C4'-P-C4' energy: -77.850 flat angles P-C4'-P energy: -52.347 tors. eta vs tors. theta energy: -65.900 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -1016.162486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.162486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.856313 (E_RNA) where: Base-Base interactions energy: -711.641 where: short stacking energy: -287.571 Base-Backbone interact. energy: -2.923 local terms energy: -304.292152 where: bonds (distance) C4'-P energy: -65.626 bonds (distance) P-C4' energy: -73.756 flat angles C4'-P-C4' energy: -72.918 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -69.570 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -941.513244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.513244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.667108 (E_RNA) where: Base-Base interactions energy: -651.972 where: short stacking energy: -252.672 Base-Backbone interact. energy: 1.255 local terms energy: -298.950465 where: bonds (distance) C4'-P energy: -53.946 bonds (distance) P-C4' energy: -67.374 flat angles C4'-P-C4' energy: -66.979 flat angles P-C4'-P energy: -43.686 tors. eta vs tors. theta energy: -66.965 Dist. restrs. and SS energy: 8.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1353.894273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.894273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.722647 (E_RNA) where: Base-Base interactions energy: -945.820 where: short stacking energy: -377.178 Base-Backbone interact. energy: -2.138 local terms energy: -407.764484 where: bonds (distance) C4'-P energy: -76.082 bonds (distance) P-C4' energy: -84.173 flat angles C4'-P-C4' energy: -84.439 flat angles P-C4'-P energy: -59.045 tors. eta vs tors. theta energy: -104.025 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1317.611762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.611762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.111768 (E_RNA) where: Base-Base interactions energy: -928.812 where: short stacking energy: -393.708 Base-Backbone interact. energy: -0.977 local terms energy: -390.322157 where: bonds (distance) C4'-P energy: -68.259 bonds (distance) P-C4' energy: -64.052 flat angles C4'-P-C4' energy: -83.617 flat angles P-C4'-P energy: -64.614 tors. eta vs tors. theta energy: -109.780 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -1258.158184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.158184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.718658 (E_RNA) where: Base-Base interactions energy: -889.360 where: short stacking energy: -369.613 Base-Backbone interact. energy: -0.486 local terms energy: -375.872572 where: bonds (distance) C4'-P energy: -58.879 bonds (distance) P-C4' energy: -70.863 flat angles C4'-P-C4' energy: -80.132 flat angles P-C4'-P energy: -56.731 tors. eta vs tors. theta energy: -109.268 Dist. restrs. and SS energy: 7.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -1239.502449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.502449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.325520 (E_RNA) where: Base-Base interactions energy: -855.296 where: short stacking energy: -359.123 Base-Backbone interact. energy: -1.169 local terms energy: -384.859953 where: bonds (distance) C4'-P energy: -65.098 bonds (distance) P-C4' energy: -78.539 flat angles C4'-P-C4' energy: -86.710 flat angles P-C4'-P energy: -55.769 tors. eta vs tors. theta energy: -98.745 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -1189.691423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.691423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.317949 (E_RNA) where: Base-Base interactions energy: -835.376 where: short stacking energy: -357.178 Base-Backbone interact. energy: 1.808 local terms energy: -357.750402 where: bonds (distance) C4'-P energy: -58.953 bonds (distance) P-C4' energy: -71.047 flat angles C4'-P-C4' energy: -78.890 flat angles P-C4'-P energy: -52.846 tors. eta vs tors. theta energy: -96.015 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -1096.826641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.826641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.761893 (E_RNA) where: Base-Base interactions energy: -799.537 where: short stacking energy: -327.549 Base-Backbone interact. energy: -2.132 local terms energy: -297.092673 where: bonds (distance) C4'-P energy: -55.347 bonds (distance) P-C4' energy: -62.394 flat angles C4'-P-C4' energy: -65.737 flat angles P-C4'-P energy: -34.950 tors. eta vs tors. theta energy: -78.666 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -1133.339600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.339600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.135265 (E_RNA) where: Base-Base interactions energy: -809.754 where: short stacking energy: -326.682 Base-Backbone interact. energy: -0.774 local terms energy: -324.607478 where: bonds (distance) C4'-P energy: -47.935 bonds (distance) P-C4' energy: -61.199 flat angles C4'-P-C4' energy: -65.681 flat angles P-C4'-P energy: -55.147 tors. eta vs tors. theta energy: -94.645 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -1077.147995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.147995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.373493 (E_RNA) where: Base-Base interactions energy: -764.098 where: short stacking energy: -292.285 Base-Backbone interact. energy: -1.160 local terms energy: -314.115438 where: bonds (distance) C4'-P energy: -57.260 bonds (distance) P-C4' energy: -73.070 flat angles C4'-P-C4' energy: -66.921 flat angles P-C4'-P energy: -48.566 tors. eta vs tors. theta energy: -68.299 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -986.176704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.176704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.284484 (E_RNA) where: Base-Base interactions energy: -682.505 where: short stacking energy: -266.773 Base-Backbone interact. energy: -1.262 local terms energy: -305.516894 where: bonds (distance) C4'-P energy: -59.907 bonds (distance) P-C4' energy: -73.218 flat angles C4'-P-C4' energy: -65.427 flat angles P-C4'-P energy: -49.190 tors. eta vs tors. theta energy: -57.775 Dist. restrs. and SS energy: 3.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -957.608604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.608604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.192958 (E_RNA) where: Base-Base interactions energy: -682.327 where: short stacking energy: -263.145 Base-Backbone interact. energy: -0.630 local terms energy: -281.236401 where: bonds (distance) C4'-P energy: -57.536 bonds (distance) P-C4' energy: -63.410 flat angles C4'-P-C4' energy: -59.462 flat angles P-C4'-P energy: -48.212 tors. eta vs tors. theta energy: -52.617 Dist. restrs. and SS energy: 6.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1348.963469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.963469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.772921 (E_RNA) where: Base-Base interactions energy: -948.504 where: short stacking energy: -380.491 Base-Backbone interact. energy: 0.401 local terms energy: -401.669530 where: bonds (distance) C4'-P energy: -72.611 bonds (distance) P-C4' energy: -70.621 flat angles C4'-P-C4' energy: -92.027 flat angles P-C4'-P energy: -55.499 tors. eta vs tors. theta energy: -110.911 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1324.038524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.038524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.572079 (E_RNA) where: Base-Base interactions energy: -928.810 where: short stacking energy: -379.703 Base-Backbone interact. energy: 1.271 local terms energy: -399.033296 where: bonds (distance) C4'-P energy: -67.057 bonds (distance) P-C4' energy: -78.679 flat angles C4'-P-C4' energy: -79.222 flat angles P-C4'-P energy: -58.042 tors. eta vs tors. theta energy: -116.033 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -1303.176539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.176539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.407096 (E_RNA) where: Base-Base interactions energy: -928.769 where: short stacking energy: -392.970 Base-Backbone interact. energy: -2.097 local terms energy: -373.541897 where: bonds (distance) C4'-P energy: -70.268 bonds (distance) P-C4' energy: -71.632 flat angles C4'-P-C4' energy: -75.535 flat angles P-C4'-P energy: -54.754 tors. eta vs tors. theta energy: -101.353 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -1227.738503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.738503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.583682 (E_RNA) where: Base-Base interactions energy: -869.219 where: short stacking energy: -360.331 Base-Backbone interact. energy: 2.067 local terms energy: -366.432090 where: bonds (distance) C4'-P energy: -69.612 bonds (distance) P-C4' energy: -70.317 flat angles C4'-P-C4' energy: -80.138 flat angles P-C4'-P energy: -43.503 tors. eta vs tors. theta energy: -102.862 Dist. restrs. and SS energy: 5.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -1159.178535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.178535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.345316 (E_RNA) where: Base-Base interactions energy: -827.652 where: short stacking energy: -325.875 Base-Backbone interact. energy: 5.507 local terms energy: -340.200063 where: bonds (distance) C4'-P energy: -60.019 bonds (distance) P-C4' energy: -76.417 flat angles C4'-P-C4' energy: -66.219 flat angles P-C4'-P energy: -52.019 tors. eta vs tors. theta energy: -85.526 Dist. restrs. and SS energy: 3.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -1126.186958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.186958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.546819 (E_RNA) where: Base-Base interactions energy: -792.004 where: short stacking energy: -328.223 Base-Backbone interact. energy: -0.244 local terms energy: -336.298582 where: bonds (distance) C4'-P energy: -58.913 bonds (distance) P-C4' energy: -73.827 flat angles C4'-P-C4' energy: -68.635 flat angles P-C4'-P energy: -50.100 tors. eta vs tors. theta energy: -84.823 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -1107.626091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.626091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.639630 (E_RNA) where: Base-Base interactions energy: -798.943 where: short stacking energy: -319.946 Base-Backbone interact. energy: -0.424 local terms energy: -310.272737 where: bonds (distance) C4'-P energy: -47.128 bonds (distance) P-C4' energy: -70.648 flat angles C4'-P-C4' energy: -65.143 flat angles P-C4'-P energy: -36.195 tors. eta vs tors. theta energy: -91.158 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -1056.554072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.554072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.533630 (E_RNA) where: Base-Base interactions energy: -746.016 where: short stacking energy: -284.722 Base-Backbone interact. energy: -0.500 local terms energy: -311.017902 where: bonds (distance) C4'-P energy: -63.968 bonds (distance) P-C4' energy: -64.344 flat angles C4'-P-C4' energy: -65.235 flat angles P-C4'-P energy: -43.780 tors. eta vs tors. theta energy: -73.691 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -1034.491486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.491486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.841050 (E_RNA) where: Base-Base interactions energy: -740.378 where: short stacking energy: -296.499 Base-Backbone interact. energy: 1.153 local terms energy: -298.615879 where: bonds (distance) C4'-P energy: -57.903 bonds (distance) P-C4' energy: -56.964 flat angles C4'-P-C4' energy: -72.657 flat angles P-C4'-P energy: -37.404 tors. eta vs tors. theta energy: -73.689 Dist. restrs. and SS energy: 3.350 (S_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: 76 Temperature: 1.350000 Total energy: -959.707277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.707277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.116570 (E_RNA) where: Base-Base interactions energy: -680.918 where: short stacking energy: -270.839 Base-Backbone interact. energy: 4.899 local terms energy: -293.097630 where: bonds (distance) C4'-P energy: -61.192 bonds (distance) P-C4' energy: -54.071 flat angles C4'-P-C4' energy: -62.310 flat angles P-C4'-P energy: -45.040 tors. eta vs tors. theta energy: -70.485 Dist. restrs. and SS energy: 9.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1348.864520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.864520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.156126 (E_RNA) where: Base-Base interactions energy: -945.314 where: short stacking energy: -389.435 Base-Backbone interact. energy: -2.298 local terms energy: -403.544178 where: bonds (distance) C4'-P energy: -74.595 bonds (distance) P-C4' energy: -78.461 flat angles C4'-P-C4' energy: -81.659 flat angles P-C4'-P energy: -56.774 tors. eta vs tors. theta energy: -112.056 Dist. restrs. and SS energy: 2.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1299.903078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.903078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.465037 (E_RNA) where: Base-Base interactions energy: -930.235 where: short stacking energy: -386.258 Base-Backbone interact. energy: -1.659 local terms energy: -370.571011 where: bonds (distance) C4'-P energy: -55.270 bonds (distance) P-C4' energy: -76.746 flat angles C4'-P-C4' energy: -84.571 flat angles P-C4'-P energy: -48.699 tors. eta vs tors. theta energy: -105.284 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -1292.788351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.788351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.459485 (E_RNA) where: Base-Base interactions energy: -886.930 where: short stacking energy: -365.987 Base-Backbone interact. energy: 2.045 local terms energy: -409.573525 where: bonds (distance) C4'-P energy: -74.826 bonds (distance) P-C4' energy: -85.626 flat angles C4'-P-C4' energy: -88.857 flat angles P-C4'-P energy: -56.570 tors. eta vs tors. theta energy: -103.694 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -1239.769727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.769727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.122238 (E_RNA) where: Base-Base interactions energy: -870.896 where: short stacking energy: -367.918 Base-Backbone interact. energy: 0.332 local terms energy: -376.558766 where: bonds (distance) C4'-P energy: -70.730 bonds (distance) P-C4' energy: -70.750 flat angles C4'-P-C4' energy: -77.774 flat angles P-C4'-P energy: -47.834 tors. eta vs tors. theta energy: -109.472 Dist. restrs. and SS energy: 7.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -1169.645869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.645869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.976834 (E_RNA) where: Base-Base interactions energy: -842.769 where: short stacking energy: -329.370 Base-Backbone interact. energy: -2.461 local terms energy: -327.746631 where: bonds (distance) C4'-P energy: -57.108 bonds (distance) P-C4' energy: -73.137 flat angles C4'-P-C4' energy: -74.454 flat angles P-C4'-P energy: -48.650 tors. eta vs tors. theta energy: -74.398 Dist. restrs. and SS energy: 3.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -1135.304839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.304839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.341222 (E_RNA) where: Base-Base interactions energy: -811.035 where: short stacking energy: -329.121 Base-Backbone interact. energy: -1.841 local terms energy: -323.465983 where: bonds (distance) C4'-P energy: -64.396 bonds (distance) P-C4' energy: -62.735 flat angles C4'-P-C4' energy: -69.782 flat angles P-C4'-P energy: -40.341 tors. eta vs tors. theta energy: -86.211 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -1067.802194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.802194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.641830 (E_RNA) where: Base-Base interactions energy: -760.666 where: short stacking energy: -297.257 Base-Backbone interact. energy: 1.497 local terms energy: -309.472893 where: bonds (distance) C4'-P energy: -56.208 bonds (distance) P-C4' energy: -57.555 flat angles C4'-P-C4' energy: -77.221 flat angles P-C4'-P energy: -39.226 tors. eta vs tors. theta energy: -79.262 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -1066.195349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.195349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.670794 (E_RNA) where: Base-Base interactions energy: -763.320 where: short stacking energy: -303.606 Base-Backbone interact. energy: -1.161 local terms energy: -303.189529 where: bonds (distance) C4'-P energy: -59.259 bonds (distance) P-C4' energy: -57.039 flat angles C4'-P-C4' energy: -72.207 flat angles P-C4'-P energy: -31.851 tors. eta vs tors. theta energy: -82.833 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -1027.807310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.807310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.244886 (E_RNA) where: Base-Base interactions energy: -712.654 where: short stacking energy: -309.194 Base-Backbone interact. energy: -1.371 local terms energy: -316.220026 where: bonds (distance) C4'-P energy: -62.327 bonds (distance) P-C4' energy: -68.220 flat angles C4'-P-C4' energy: -64.875 flat angles P-C4'-P energy: -41.169 tors. eta vs tors. theta energy: -79.630 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -961.952701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.952701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.174101 (E_RNA) where: Base-Base interactions energy: -703.470 where: short stacking energy: -278.354 Base-Backbone interact. energy: -0.698 local terms energy: -264.006409 where: bonds (distance) C4'-P energy: -67.877 bonds (distance) P-C4' energy: -43.744 flat angles C4'-P-C4' energy: -58.120 flat angles P-C4'-P energy: -35.523 tors. eta vs tors. theta energy: -58.743 Dist. restrs. and SS energy: 6.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1348.534390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.534390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.116771 (E_RNA) where: Base-Base interactions energy: -948.096 where: short stacking energy: -387.010 Base-Backbone interact. energy: -3.057 local terms energy: -399.963362 where: bonds (distance) C4'-P energy: -76.654 bonds (distance) P-C4' energy: -77.167 flat angles C4'-P-C4' energy: -80.268 flat angles P-C4'-P energy: -57.526 tors. eta vs tors. theta energy: -108.348 Dist. restrs. and SS energy: 2.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1316.406229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.406229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.085115 (E_RNA) where: Base-Base interactions energy: -927.889 where: short stacking energy: -394.697 Base-Backbone interact. energy: -0.271 local terms energy: -389.925104 where: bonds (distance) C4'-P energy: -60.262 bonds (distance) P-C4' energy: -83.598 flat angles C4'-P-C4' energy: -79.197 flat angles P-C4'-P energy: -56.525 tors. eta vs tors. theta energy: -110.343 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -1302.418103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.418103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.364872 (E_RNA) where: Base-Base interactions energy: -920.481 where: short stacking energy: -392.782 Base-Backbone interact. energy: 1.674 local terms energy: -384.558342 where: bonds (distance) C4'-P energy: -71.451 bonds (distance) P-C4' energy: -68.241 flat angles C4'-P-C4' energy: -87.705 flat angles P-C4'-P energy: -54.812 tors. eta vs tors. theta energy: -102.350 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -1240.512721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.512721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.259346 (E_RNA) where: Base-Base interactions energy: -854.369 where: short stacking energy: -361.162 Base-Backbone interact. energy: -4.336 local terms energy: -388.554549 where: bonds (distance) C4'-P energy: -84.503 bonds (distance) P-C4' energy: -74.912 flat angles C4'-P-C4' energy: -74.309 flat angles P-C4'-P energy: -53.351 tors. eta vs tors. theta energy: -101.479 Dist. restrs. and SS energy: 6.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -1187.665716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.665716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.224794 (E_RNA) where: Base-Base interactions energy: -820.051 where: short stacking energy: -333.592 Base-Backbone interact. energy: -0.106 local terms energy: -370.068233 where: bonds (distance) C4'-P energy: -64.155 bonds (distance) P-C4' energy: -74.611 flat angles C4'-P-C4' energy: -84.043 flat angles P-C4'-P energy: -52.679 tors. eta vs tors. theta energy: -94.581 Dist. restrs. and SS energy: 2.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -1173.597523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.597523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.653190 (E_RNA) where: Base-Base interactions energy: -828.479 where: short stacking energy: -354.054 Base-Backbone interact. energy: -1.151 local terms energy: -346.023626 where: bonds (distance) C4'-P energy: -67.084 bonds (distance) P-C4' energy: -55.330 flat angles C4'-P-C4' energy: -81.298 flat angles P-C4'-P energy: -54.624 tors. eta vs tors. theta energy: -87.688 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -1077.475259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.475259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.559015 (E_RNA) where: Base-Base interactions energy: -758.460 where: short stacking energy: -290.804 Base-Backbone interact. energy: 1.353 local terms energy: -322.451751 where: bonds (distance) C4'-P energy: -67.547 bonds (distance) P-C4' energy: -68.003 flat angles C4'-P-C4' energy: -65.850 flat angles P-C4'-P energy: -49.238 tors. eta vs tors. theta energy: -71.813 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -1077.781820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.781820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.331964 (E_RNA) where: Base-Base interactions energy: -748.927 where: short stacking energy: -296.425 Base-Backbone interact. energy: -1.739 local terms energy: -332.666265 where: bonds (distance) C4'-P energy: -69.872 bonds (distance) P-C4' energy: -69.706 flat angles C4'-P-C4' energy: -64.043 flat angles P-C4'-P energy: -53.039 tors. eta vs tors. theta energy: -76.007 Dist. restrs. and SS energy: 5.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -1043.254462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.254462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.823037 (E_RNA) where: Base-Base interactions energy: -746.173 where: short stacking energy: -296.319 Base-Backbone interact. energy: 2.624 local terms energy: -301.273655 where: bonds (distance) C4'-P energy: -55.696 bonds (distance) P-C4' energy: -62.354 flat angles C4'-P-C4' energy: -63.885 flat angles P-C4'-P energy: -52.296 tors. eta vs tors. theta energy: -67.043 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -896.554866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.554866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.268824 (E_RNA) where: Base-Base interactions energy: -650.056 where: short stacking energy: -252.016 Base-Backbone interact. energy: -1.509 local terms energy: -246.703653 where: bonds (distance) C4'-P energy: -54.950 bonds (distance) P-C4' energy: -44.541 flat angles C4'-P-C4' energy: -72.796 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -55.657 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1359.612655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.612655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.948062 (E_RNA) where: Base-Base interactions energy: -963.231 where: short stacking energy: -397.543 Base-Backbone interact. energy: -1.531 local terms energy: -398.186465 where: bonds (distance) C4'-P energy: -75.460 bonds (distance) P-C4' energy: -76.902 flat angles C4'-P-C4' energy: -83.384 flat angles P-C4'-P energy: -56.129 tors. eta vs tors. theta energy: -106.311 Dist. restrs. and SS energy: 3.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1331.013688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.013688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.479603 (E_RNA) where: Base-Base interactions energy: -933.931 where: short stacking energy: -400.570 Base-Backbone interact. energy: 0.523 local terms energy: -399.071450 where: bonds (distance) C4'-P energy: -72.517 bonds (distance) P-C4' energy: -78.971 flat angles C4'-P-C4' energy: -85.071 flat angles P-C4'-P energy: -48.793 tors. eta vs tors. theta energy: -113.719 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -1304.702537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.702537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.411001 (E_RNA) where: Base-Base interactions energy: -916.714 where: short stacking energy: -382.528 Base-Backbone interact. energy: -1.367 local terms energy: -388.330260 where: bonds (distance) C4'-P energy: -78.592 bonds (distance) P-C4' energy: -70.217 flat angles C4'-P-C4' energy: -77.108 flat angles P-C4'-P energy: -53.680 tors. eta vs tors. theta energy: -108.734 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -1232.211376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.211376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.794074 (E_RNA) where: Base-Base interactions energy: -858.445 where: short stacking energy: -362.872 Base-Backbone interact. energy: -1.824 local terms energy: -377.525117 where: bonds (distance) C4'-P energy: -60.788 bonds (distance) P-C4' energy: -64.871 flat angles C4'-P-C4' energy: -86.443 flat angles P-C4'-P energy: -55.778 tors. eta vs tors. theta energy: -109.645 Dist. restrs. and SS energy: 5.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -1166.852580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.852580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.486523 (E_RNA) where: Base-Base interactions energy: -827.254 where: short stacking energy: -351.800 Base-Backbone interact. energy: -0.710 local terms energy: -341.522579 where: bonds (distance) C4'-P energy: -65.364 bonds (distance) P-C4' energy: -60.226 flat angles C4'-P-C4' energy: -73.637 flat angles P-C4'-P energy: -47.440 tors. eta vs tors. theta energy: -94.856 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -1149.230443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.230443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.473667 (E_RNA) where: Base-Base interactions energy: -815.416 where: short stacking energy: -324.560 Base-Backbone interact. energy: 1.543 local terms energy: -340.600390 where: bonds (distance) C4'-P energy: -54.161 bonds (distance) P-C4' energy: -70.232 flat angles C4'-P-C4' energy: -74.782 flat angles P-C4'-P energy: -54.733 tors. eta vs tors. theta energy: -86.693 Dist. restrs. and SS energy: 5.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -1098.092599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.092599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.908329 (E_RNA) where: Base-Base interactions energy: -788.303 where: short stacking energy: -302.848 Base-Backbone interact. energy: -2.387 local terms energy: -308.218303 where: bonds (distance) C4'-P energy: -46.901 bonds (distance) P-C4' energy: -57.454 flat angles C4'-P-C4' energy: -73.081 flat angles P-C4'-P energy: -45.324 tors. eta vs tors. theta energy: -85.458 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -1026.643177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.643177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.626621 (E_RNA) where: Base-Base interactions energy: -723.593 where: short stacking energy: -303.088 Base-Backbone interact. energy: 1.582 local terms energy: -307.616112 where: bonds (distance) C4'-P energy: -58.045 bonds (distance) P-C4' energy: -64.560 flat angles C4'-P-C4' energy: -70.472 flat angles P-C4'-P energy: -49.522 tors. eta vs tors. theta energy: -65.018 Dist. restrs. and SS energy: 2.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -1037.351508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.351508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.079194 (E_RNA) where: Base-Base interactions energy: -732.472 where: short stacking energy: -304.853 Base-Backbone interact. energy: -1.578 local terms energy: -306.028653 where: bonds (distance) C4'-P energy: -62.916 bonds (distance) P-C4' energy: -53.078 flat angles C4'-P-C4' energy: -71.014 flat angles P-C4'-P energy: -44.852 tors. eta vs tors. theta energy: -74.168 Dist. restrs. and SS energy: 2.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -867.790154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.790154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.403333 (E_RNA) where: Base-Base interactions energy: -616.201 where: short stacking energy: -242.459 Base-Backbone interact. energy: -2.622 local terms energy: -257.580168 where: bonds (distance) C4'-P energy: -54.842 bonds (distance) P-C4' energy: -61.216 flat angles C4'-P-C4' energy: -55.986 flat angles P-C4'-P energy: -36.953 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: 8.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1365.795262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.795262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.450168 (E_RNA) where: Base-Base interactions energy: -964.754 where: short stacking energy: -409.722 Base-Backbone interact. energy: -2.472 local terms energy: -403.224545 where: bonds (distance) C4'-P energy: -66.404 bonds (distance) P-C4' energy: -75.148 flat angles C4'-P-C4' energy: -87.669 flat angles P-C4'-P energy: -55.678 tors. eta vs tors. theta energy: -118.326 Dist. restrs. and SS energy: 4.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1308.802134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.802134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.091626 (E_RNA) where: Base-Base interactions energy: -919.008 where: short stacking energy: -382.222 Base-Backbone interact. energy: -0.170 local terms energy: -390.914586 where: bonds (distance) C4'-P energy: -60.086 bonds (distance) P-C4' energy: -78.647 flat angles C4'-P-C4' energy: -89.798 flat angles P-C4'-P energy: -54.334 tors. eta vs tors. theta energy: -108.049 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -1282.080830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.080830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.161401 (E_RNA) where: Base-Base interactions energy: -926.738 where: short stacking energy: -376.873 Base-Backbone interact. energy: -1.909 local terms energy: -354.514555 where: bonds (distance) C4'-P energy: -73.635 bonds (distance) P-C4' energy: -66.621 flat angles C4'-P-C4' energy: -67.439 flat angles P-C4'-P energy: -51.421 tors. eta vs tors. theta energy: -95.398 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -1236.534370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.534370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.479264 (E_RNA) where: Base-Base interactions energy: -873.174 where: short stacking energy: -381.318 Base-Backbone interact. energy: -2.945 local terms energy: -368.360342 where: bonds (distance) C4'-P energy: -73.998 bonds (distance) P-C4' energy: -61.318 flat angles C4'-P-C4' energy: -70.792 flat angles P-C4'-P energy: -51.336 tors. eta vs tors. theta energy: -110.916 Dist. restrs. and SS energy: 7.945 (S_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: 80 Temperature: 1.100000 Total energy: -1188.595471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.595471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.180358 (E_RNA) where: Base-Base interactions energy: -820.663 where: short stacking energy: -358.740 Base-Backbone interact. energy: -1.647 local terms energy: -367.870024 where: bonds (distance) C4'-P energy: -60.613 bonds (distance) P-C4' energy: -74.507 flat angles C4'-P-C4' energy: -82.809 flat angles P-C4'-P energy: -53.765 tors. eta vs tors. theta energy: -96.175 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -1135.580204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.580204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.746798 (E_RNA) where: Base-Base interactions energy: -799.979 where: short stacking energy: -305.947 Base-Backbone interact. energy: -2.947 local terms energy: -334.821045 where: bonds (distance) C4'-P energy: -72.156 bonds (distance) P-C4' energy: -59.207 flat angles C4'-P-C4' energy: -73.678 flat angles P-C4'-P energy: -46.315 tors. eta vs tors. theta energy: -83.465 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -1079.206805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.206805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.251428 (E_RNA) where: Base-Base interactions energy: -751.927 where: short stacking energy: -319.029 Base-Backbone interact. energy: -1.334 local terms energy: -333.990587 where: bonds (distance) C4'-P energy: -56.453 bonds (distance) P-C4' energy: -51.209 flat angles C4'-P-C4' energy: -91.821 flat angles P-C4'-P energy: -57.694 tors. eta vs tors. theta energy: -76.814 Dist. restrs. and SS energy: 8.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -1050.182257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.182257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.652128 (E_RNA) where: Base-Base interactions energy: -723.717 where: short stacking energy: -290.340 Base-Backbone interact. energy: -1.548 local terms energy: -327.387754 where: bonds (distance) C4'-P energy: -59.553 bonds (distance) P-C4' energy: -68.565 flat angles C4'-P-C4' energy: -79.045 flat angles P-C4'-P energy: -51.991 tors. eta vs tors. theta energy: -68.234 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -1019.609273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.609273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.204660 (E_RNA) where: Base-Base interactions energy: -722.475 where: short stacking energy: -286.741 Base-Backbone interact. energy: -0.806 local terms energy: -297.924018 where: bonds (distance) C4'-P energy: -56.042 bonds (distance) P-C4' energy: -65.193 flat angles C4'-P-C4' energy: -72.821 flat angles P-C4'-P energy: -31.725 tors. eta vs tors. theta energy: -72.143 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -948.599334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.599334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.808494 (E_RNA) where: Base-Base interactions energy: -696.811 where: short stacking energy: -257.173 Base-Backbone interact. energy: -0.539 local terms energy: -255.457757 where: bonds (distance) C4'-P energy: -51.328 bonds (distance) P-C4' energy: -62.516 flat angles C4'-P-C4' energy: -59.551 flat angles P-C4'-P energy: -32.547 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 4.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1353.144746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.144746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.685714 (E_RNA) where: Base-Base interactions energy: -950.533 where: short stacking energy: -387.642 Base-Backbone interact. energy: 0.076 local terms energy: -405.228917 where: bonds (distance) C4'-P energy: -79.245 bonds (distance) P-C4' energy: -73.327 flat angles C4'-P-C4' energy: -86.994 flat angles P-C4'-P energy: -60.285 tors. eta vs tors. theta energy: -105.377 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1327.428354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.428354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.377255 (E_RNA) where: Base-Base interactions energy: -924.450 where: short stacking energy: -392.436 Base-Backbone interact. energy: -0.444 local terms energy: -403.483769 where: bonds (distance) C4'-P energy: -71.421 bonds (distance) P-C4' energy: -75.990 flat angles C4'-P-C4' energy: -81.024 flat angles P-C4'-P energy: -64.394 tors. eta vs tors. theta energy: -110.655 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -1289.159298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.159298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.272087 (E_RNA) where: Base-Base interactions energy: -910.532 where: short stacking energy: -378.964 Base-Backbone interact. energy: -1.197 local terms energy: -378.542607 where: bonds (distance) C4'-P energy: -67.456 bonds (distance) P-C4' energy: -75.313 flat angles C4'-P-C4' energy: -82.944 flat angles P-C4'-P energy: -52.964 tors. eta vs tors. theta energy: -99.865 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -1220.241097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.241097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.149308 (E_RNA) where: Base-Base interactions energy: -869.274 where: short stacking energy: -354.929 Base-Backbone interact. energy: -0.665 local terms energy: -354.210018 where: bonds (distance) C4'-P energy: -64.566 bonds (distance) P-C4' energy: -61.471 flat angles C4'-P-C4' energy: -82.268 flat angles P-C4'-P energy: -47.263 tors. eta vs tors. theta energy: -98.643 Dist. restrs. and SS energy: 3.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -1199.128958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.128958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.708296 (E_RNA) where: Base-Base interactions energy: -869.985 where: short stacking energy: -357.822 Base-Backbone interact. energy: -0.711 local terms energy: -335.012553 where: bonds (distance) C4'-P energy: -62.117 bonds (distance) P-C4' energy: -68.512 flat angles C4'-P-C4' energy: -58.401 flat angles P-C4'-P energy: -50.689 tors. eta vs tors. theta energy: -95.294 Dist. restrs. and SS energy: 6.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -1149.390056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.390056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.621609 (E_RNA) where: Base-Base interactions energy: -811.504 where: short stacking energy: -325.070 Base-Backbone interact. energy: 3.521 local terms energy: -342.638702 where: bonds (distance) C4'-P energy: -62.952 bonds (distance) P-C4' energy: -72.793 flat angles C4'-P-C4' energy: -70.874 flat angles P-C4'-P energy: -38.559 tors. eta vs tors. theta energy: -97.462 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -1061.107323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.107323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.678251 (E_RNA) where: Base-Base interactions energy: -742.826 where: short stacking energy: -275.441 Base-Backbone interact. energy: -2.453 local terms energy: -318.399803 where: bonds (distance) C4'-P energy: -77.170 bonds (distance) P-C4' energy: -67.034 flat angles C4'-P-C4' energy: -73.632 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -73.498 Dist. restrs. and SS energy: 2.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -1012.368782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.368782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.677734 (E_RNA) where: Base-Base interactions energy: -706.287 where: short stacking energy: -285.676 Base-Backbone interact. energy: -1.396 local terms energy: -313.995178 where: bonds (distance) C4'-P energy: -61.907 bonds (distance) P-C4' energy: -71.133 flat angles C4'-P-C4' energy: -60.356 flat angles P-C4'-P energy: -40.383 tors. eta vs tors. theta energy: -80.217 Dist. restrs. and SS energy: 9.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -1002.902038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.902038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.061775 (E_RNA) where: Base-Base interactions energy: -738.853 where: short stacking energy: -287.773 Base-Backbone interact. energy: 1.340 local terms energy: -269.548559 where: bonds (distance) C4'-P energy: -55.922 bonds (distance) P-C4' energy: -50.746 flat angles C4'-P-C4' energy: -64.397 flat angles P-C4'-P energy: -33.784 tors. eta vs tors. theta energy: -64.700 Dist. restrs. and SS energy: 4.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -923.245816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.245816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.503793 (E_RNA) where: Base-Base interactions energy: -666.331 where: short stacking energy: -247.327 Base-Backbone interact. energy: -2.383 local terms energy: -256.790041 where: bonds (distance) C4'-P energy: -65.546 bonds (distance) P-C4' energy: -53.627 flat angles C4'-P-C4' energy: -53.216 flat angles P-C4'-P energy: -39.482 tors. eta vs tors. theta energy: -44.919 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1366.138255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.138255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.869199 (E_RNA) where: Base-Base interactions energy: -959.990 where: short stacking energy: -398.919 Base-Backbone interact. energy: -2.688 local terms energy: -405.190791 where: bonds (distance) C4'-P energy: -82.986 bonds (distance) P-C4' energy: -70.754 flat angles C4'-P-C4' energy: -84.611 flat angles P-C4'-P energy: -52.603 tors. eta vs tors. theta energy: -114.236 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1313.948973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.948973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.229125 (E_RNA) where: Base-Base interactions energy: -903.318 where: short stacking energy: -383.879 Base-Backbone interact. energy: -1.284 local terms energy: -411.626865 where: bonds (distance) C4'-P energy: -80.405 bonds (distance) P-C4' energy: -70.650 flat angles C4'-P-C4' energy: -89.157 flat angles P-C4'-P energy: -56.779 tors. eta vs tors. theta energy: -114.636 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -1301.444344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.444344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.415745 (E_RNA) where: Base-Base interactions energy: -930.590 where: short stacking energy: -397.094 Base-Backbone interact. energy: -1.073 local terms energy: -370.752469 where: bonds (distance) C4'-P energy: -70.151 bonds (distance) P-C4' energy: -63.003 flat angles C4'-P-C4' energy: -81.484 flat angles P-C4'-P energy: -58.724 tors. eta vs tors. theta energy: -97.390 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -1212.536543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.536543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.301115 (E_RNA) where: Base-Base interactions energy: -847.414 where: short stacking energy: -368.363 Base-Backbone interact. energy: -2.738 local terms energy: -366.149950 where: bonds (distance) C4'-P energy: -66.887 bonds (distance) P-C4' energy: -75.201 flat angles C4'-P-C4' energy: -67.674 flat angles P-C4'-P energy: -55.990 tors. eta vs tors. theta energy: -100.399 Dist. restrs. and SS energy: 3.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -1207.967600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.967600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.603438 (E_RNA) where: Base-Base interactions energy: -834.794 where: short stacking energy: -363.619 Base-Backbone interact. energy: 1.815 local terms energy: -384.623985 where: bonds (distance) C4'-P energy: -77.525 bonds (distance) P-C4' energy: -67.714 flat angles C4'-P-C4' energy: -85.902 flat angles P-C4'-P energy: -47.598 tors. eta vs tors. theta energy: -105.885 Dist. restrs. and SS energy: 9.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -1145.194943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.194943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.489026 (E_RNA) where: Base-Base interactions energy: -803.497 where: short stacking energy: -330.955 Base-Backbone interact. energy: 0.610 local terms energy: -345.601480 where: bonds (distance) C4'-P energy: -62.189 bonds (distance) P-C4' energy: -70.935 flat angles C4'-P-C4' energy: -75.703 flat angles P-C4'-P energy: -49.260 tors. eta vs tors. theta energy: -87.514 Dist. restrs. and SS energy: 3.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -1062.955307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.955307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.756429 (E_RNA) where: Base-Base interactions energy: -754.077 where: short stacking energy: -303.792 Base-Backbone interact. energy: -0.374 local terms energy: -312.305956 where: bonds (distance) C4'-P energy: -56.172 bonds (distance) P-C4' energy: -58.993 flat angles C4'-P-C4' energy: -75.007 flat angles P-C4'-P energy: -45.250 tors. eta vs tors. theta energy: -76.884 Dist. restrs. and SS energy: 3.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -1044.211423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.211423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.287183 (E_RNA) where: Base-Base interactions energy: -759.514 where: short stacking energy: -304.940 Base-Backbone interact. energy: 2.525 local terms energy: -298.297991 where: bonds (distance) C4'-P energy: -70.787 bonds (distance) P-C4' energy: -51.977 flat angles C4'-P-C4' energy: -62.941 flat angles P-C4'-P energy: -38.274 tors. eta vs tors. theta energy: -74.318 Dist. restrs. and SS energy: 11.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -993.216068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.216068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.035763 (E_RNA) where: Base-Base interactions energy: -698.159 where: short stacking energy: -279.304 Base-Backbone interact. energy: 0.497 local terms energy: -299.373786 where: bonds (distance) C4'-P energy: -51.977 bonds (distance) P-C4' energy: -66.962 flat angles C4'-P-C4' energy: -75.066 flat angles P-C4'-P energy: -45.926 tors. eta vs tors. theta energy: -59.443 Dist. restrs. and SS energy: 3.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -1007.615151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.615151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.991279 (E_RNA) where: Base-Base interactions energy: -724.424 where: short stacking energy: -288.053 Base-Backbone interact. energy: -2.668 local terms energy: -283.900095 where: bonds (distance) C4'-P energy: -52.058 bonds (distance) P-C4' energy: -59.415 flat angles C4'-P-C4' energy: -57.214 flat angles P-C4'-P energy: -47.246 tors. eta vs tors. theta energy: -67.966 Dist. restrs. and SS energy: 3.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1363.392497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.392497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.101194 (E_RNA) where: Base-Base interactions energy: -965.789 where: short stacking energy: -400.374 Base-Backbone interact. energy: -2.510 local terms energy: -396.802401 where: bonds (distance) C4'-P energy: -60.901 bonds (distance) P-C4' energy: -78.219 flat angles C4'-P-C4' energy: -84.324 flat angles P-C4'-P energy: -65.557 tors. eta vs tors. theta energy: -107.801 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1303.330683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.330683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.056096 (E_RNA) where: Base-Base interactions energy: -914.912 where: short stacking energy: -367.236 Base-Backbone interact. energy: 0.491 local terms energy: -390.635226 where: bonds (distance) C4'-P energy: -77.765 bonds (distance) P-C4' energy: -66.704 flat angles C4'-P-C4' energy: -83.256 flat angles P-C4'-P energy: -56.402 tors. eta vs tors. theta energy: -106.508 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -1304.322543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.322543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.094941 (E_RNA) where: Base-Base interactions energy: -914.920 where: short stacking energy: -379.090 Base-Backbone interact. energy: -4.002 local terms energy: -386.173440 where: bonds (distance) C4'-P energy: -74.201 bonds (distance) P-C4' energy: -68.943 flat angles C4'-P-C4' energy: -82.642 flat angles P-C4'-P energy: -55.112 tors. eta vs tors. theta energy: -105.275 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -1218.269933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.269933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.643141 (E_RNA) where: Base-Base interactions energy: -851.452 where: short stacking energy: -356.571 Base-Backbone interact. energy: -0.200 local terms energy: -372.990493 where: bonds (distance) C4'-P energy: -70.289 bonds (distance) P-C4' energy: -72.063 flat angles C4'-P-C4' energy: -86.638 flat angles P-C4'-P energy: -40.815 tors. eta vs tors. theta energy: -103.187 Dist. restrs. and SS energy: 6.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -1157.208006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.208006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.247913 (E_RNA) where: Base-Base interactions energy: -820.732 where: short stacking energy: -345.377 Base-Backbone interact. energy: 1.494 local terms energy: -340.010020 where: bonds (distance) C4'-P energy: -67.220 bonds (distance) P-C4' energy: -68.272 flat angles C4'-P-C4' energy: -74.845 flat angles P-C4'-P energy: -49.748 tors. eta vs tors. theta energy: -79.926 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -1151.967549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.967549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.191618 (E_RNA) where: Base-Base interactions energy: -823.478 where: short stacking energy: -329.505 Base-Backbone interact. energy: 0.422 local terms energy: -329.135214 where: bonds (distance) C4'-P energy: -62.677 bonds (distance) P-C4' energy: -72.252 flat angles C4'-P-C4' energy: -68.224 flat angles P-C4'-P energy: -45.879 tors. eta vs tors. theta energy: -80.104 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -1124.859933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.859933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.914908 (E_RNA) where: Base-Base interactions energy: -782.863 where: short stacking energy: -329.235 Base-Backbone interact. energy: -1.156 local terms energy: -342.895992 where: bonds (distance) C4'-P energy: -53.326 bonds (distance) P-C4' energy: -69.616 flat angles C4'-P-C4' energy: -79.585 flat angles P-C4'-P energy: -46.664 tors. eta vs tors. theta energy: -93.705 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -1062.504258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.504258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.571864 (E_RNA) where: Base-Base interactions energy: -739.567 where: short stacking energy: -287.993 Base-Backbone interact. energy: -1.220 local terms energy: -323.784802 where: bonds (distance) C4'-P energy: -62.266 bonds (distance) P-C4' energy: -58.008 flat angles C4'-P-C4' energy: -76.339 flat angles P-C4'-P energy: -53.887 tors. eta vs tors. theta energy: -73.285 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -981.976050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.976050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.528302 (E_RNA) where: Base-Base interactions energy: -695.351 where: short stacking energy: -285.174 Base-Backbone interact. energy: -2.591 local terms energy: -285.586404 where: bonds (distance) C4'-P energy: -60.361 bonds (distance) P-C4' energy: -57.328 flat angles C4'-P-C4' energy: -65.191 flat angles P-C4'-P energy: -37.754 tors. eta vs tors. theta energy: -64.952 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -981.123524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.123524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.640360 (E_RNA) where: Base-Base interactions energy: -699.725 where: short stacking energy: -272.041 Base-Backbone interact. energy: -0.927 local terms energy: -282.987557 where: bonds (distance) C4'-P energy: -48.571 bonds (distance) P-C4' energy: -56.208 flat angles C4'-P-C4' energy: -72.771 flat angles P-C4'-P energy: -42.142 tors. eta vs tors. theta energy: -63.296 Dist. restrs. and SS energy: 2.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1371.806212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.806212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.516765 (E_RNA) where: Base-Base interactions energy: -983.105 where: short stacking energy: -414.619 Base-Backbone interact. energy: -0.659 local terms energy: -389.751982 where: bonds (distance) C4'-P energy: -74.129 bonds (distance) P-C4' energy: -76.439 flat angles C4'-P-C4' energy: -85.684 flat angles P-C4'-P energy: -49.649 tors. eta vs tors. theta energy: -103.851 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1299.966485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.966485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.725847 (E_RNA) where: Base-Base interactions energy: -913.944 where: short stacking energy: -373.920 Base-Backbone interact. energy: -4.636 local terms energy: -383.146084 where: bonds (distance) C4'-P energy: -70.985 bonds (distance) P-C4' energy: -73.849 flat angles C4'-P-C4' energy: -86.274 flat angles P-C4'-P energy: -45.524 tors. eta vs tors. theta energy: -106.514 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -1293.333980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.333980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.642084 (E_RNA) where: Base-Base interactions energy: -921.475 where: short stacking energy: -385.069 Base-Backbone interact. energy: -0.669 local terms energy: -372.497863 where: bonds (distance) C4'-P energy: -64.186 bonds (distance) P-C4' energy: -70.666 flat angles C4'-P-C4' energy: -74.281 flat angles P-C4'-P energy: -54.142 tors. eta vs tors. theta energy: -109.223 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -1213.626382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.626382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.971598 (E_RNA) where: Base-Base interactions energy: -841.792 where: short stacking energy: -361.863 Base-Backbone interact. energy: -1.017 local terms energy: -378.162270 where: bonds (distance) C4'-P energy: -71.024 bonds (distance) P-C4' energy: -75.107 flat angles C4'-P-C4' energy: -83.529 flat angles P-C4'-P energy: -53.915 tors. eta vs tors. theta energy: -94.588 Dist. restrs. and SS energy: 7.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -1150.852426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.852426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.711722 (E_RNA) where: Base-Base interactions energy: -814.011 where: short stacking energy: -351.380 Base-Backbone interact. energy: -1.946 local terms energy: -336.754545 where: bonds (distance) C4'-P energy: -60.250 bonds (distance) P-C4' energy: -67.655 flat angles C4'-P-C4' energy: -78.043 flat angles P-C4'-P energy: -44.191 tors. eta vs tors. theta energy: -86.616 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -1150.426021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.426021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.659929 (E_RNA) where: Base-Base interactions energy: -800.225 where: short stacking energy: -321.842 Base-Backbone interact. energy: -2.146 local terms energy: -350.288153 where: bonds (distance) C4'-P energy: -62.503 bonds (distance) P-C4' energy: -66.332 flat angles C4'-P-C4' energy: -77.988 flat angles P-C4'-P energy: -60.380 tors. eta vs tors. theta energy: -83.086 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -1073.459844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.459844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.956772 (E_RNA) where: Base-Base interactions energy: -770.195 where: short stacking energy: -320.411 Base-Backbone interact. energy: -3.266 local terms energy: -303.495837 where: bonds (distance) C4'-P energy: -48.900 bonds (distance) P-C4' energy: -68.661 flat angles C4'-P-C4' energy: -65.174 flat angles P-C4'-P energy: -52.772 tors. eta vs tors. theta energy: -67.988 Dist. restrs. and SS energy: 3.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -1091.228848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.228848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.387146 (E_RNA) where: Base-Base interactions energy: -789.381 where: short stacking energy: -320.646 Base-Backbone interact. energy: 4.756 local terms energy: -307.761991 where: bonds (distance) C4'-P energy: -50.964 bonds (distance) P-C4' energy: -71.351 flat angles C4'-P-C4' energy: -64.735 flat angles P-C4'-P energy: -33.610 tors. eta vs tors. theta energy: -87.101 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -967.018287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.018287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.347625 (E_RNA) where: Base-Base interactions energy: -697.747 where: short stacking energy: -281.887 Base-Backbone interact. energy: -2.401 local terms energy: -277.200209 where: bonds (distance) C4'-P energy: -62.880 bonds (distance) P-C4' energy: -53.869 flat angles C4'-P-C4' energy: -64.353 flat angles P-C4'-P energy: -33.460 tors. eta vs tors. theta energy: -62.637 Dist. restrs. and SS energy: 10.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -943.100917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.100917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.533553 (E_RNA) where: Base-Base interactions energy: -651.668 where: short stacking energy: -253.579 Base-Backbone interact. energy: 0.963 local terms energy: -298.828534 where: bonds (distance) C4'-P energy: -64.838 bonds (distance) P-C4' energy: -66.686 flat angles C4'-P-C4' energy: -63.013 flat angles P-C4'-P energy: -39.701 tors. eta vs tors. theta energy: -64.591 Dist. restrs. and SS energy: 6.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1378.351804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.351804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.420270 (E_RNA) where: Base-Base interactions energy: -970.198 where: short stacking energy: -405.362 Base-Backbone interact. energy: 1.562 local terms energy: -411.783985 where: bonds (distance) C4'-P energy: -73.613 bonds (distance) P-C4' energy: -83.015 flat angles C4'-P-C4' energy: -91.380 flat angles P-C4'-P energy: -52.379 tors. eta vs tors. theta energy: -111.397 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1341.015796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.015796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.519239 (E_RNA) where: Base-Base interactions energy: -955.997 where: short stacking energy: -411.422 Base-Backbone interact. energy: -0.319 local terms energy: -386.203884 where: bonds (distance) C4'-P energy: -77.893 bonds (distance) P-C4' energy: -66.191 flat angles C4'-P-C4' energy: -77.213 flat angles P-C4'-P energy: -50.960 tors. eta vs tors. theta energy: -113.947 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -1303.583415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.583415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.593568 (E_RNA) where: Base-Base interactions energy: -928.296 where: short stacking energy: -387.855 Base-Backbone interact. energy: 0.110 local terms energy: -376.407904 where: bonds (distance) C4'-P energy: -63.427 bonds (distance) P-C4' energy: -74.410 flat angles C4'-P-C4' energy: -83.209 flat angles P-C4'-P energy: -52.708 tors. eta vs tors. theta energy: -102.654 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -1220.191537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.191537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.253675 (E_RNA) where: Base-Base interactions energy: -862.677 where: short stacking energy: -376.114 Base-Backbone interact. energy: 2.866 local terms energy: -368.442749 where: bonds (distance) C4'-P energy: -66.189 bonds (distance) P-C4' energy: -72.583 flat angles C4'-P-C4' energy: -80.495 flat angles P-C4'-P energy: -47.814 tors. eta vs tors. theta energy: -101.363 Dist. restrs. and SS energy: 8.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -1181.155322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.155322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.133151 (E_RNA) where: Base-Base interactions energy: -826.984 where: short stacking energy: -363.505 Base-Backbone interact. energy: -1.309 local terms energy: -356.840350 where: bonds (distance) C4'-P energy: -71.232 bonds (distance) P-C4' energy: -66.586 flat angles C4'-P-C4' energy: -82.101 flat angles P-C4'-P energy: -46.116 tors. eta vs tors. theta energy: -90.805 Dist. restrs. and SS energy: 3.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -1180.800594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.800594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.811145 (E_RNA) where: Base-Base interactions energy: -831.466 where: short stacking energy: -336.532 Base-Backbone interact. energy: -1.746 local terms energy: -349.598726 where: bonds (distance) C4'-P energy: -64.713 bonds (distance) P-C4' energy: -56.305 flat angles C4'-P-C4' energy: -85.216 flat angles P-C4'-P energy: -48.280 tors. eta vs tors. theta energy: -95.085 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -1107.692199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.692199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.483657 (E_RNA) where: Base-Base interactions energy: -770.952 where: short stacking energy: -319.782 Base-Backbone interact. energy: 0.775 local terms energy: -338.307051 where: bonds (distance) C4'-P energy: -63.897 bonds (distance) P-C4' energy: -70.158 flat angles C4'-P-C4' energy: -71.267 flat angles P-C4'-P energy: -49.292 tors. eta vs tors. theta energy: -83.693 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -990.293931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.293931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.139033 (E_RNA) where: Base-Base interactions energy: -696.171 where: short stacking energy: -274.033 Base-Backbone interact. energy: -0.966 local terms energy: -298.002628 where: bonds (distance) C4'-P energy: -55.231 bonds (distance) P-C4' energy: -65.836 flat angles C4'-P-C4' energy: -74.552 flat angles P-C4'-P energy: -31.721 tors. eta vs tors. theta energy: -70.662 Dist. restrs. and SS energy: 4.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -1010.103839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.103839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.238720 (E_RNA) where: Base-Base interactions energy: -736.656 where: short stacking energy: -284.003 Base-Backbone interact. energy: 0.399 local terms energy: -286.982013 where: bonds (distance) C4'-P energy: -65.188 bonds (distance) P-C4' energy: -48.321 flat angles C4'-P-C4' energy: -60.957 flat angles P-C4'-P energy: -45.144 tors. eta vs tors. theta energy: -67.373 Dist. restrs. and SS energy: 13.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -940.732056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.732056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.805564 (E_RNA) where: Base-Base interactions energy: -667.549 where: short stacking energy: -264.430 Base-Backbone interact. energy: -0.615 local terms energy: -276.642160 where: bonds (distance) C4'-P energy: -51.280 bonds (distance) P-C4' energy: -49.746 flat angles C4'-P-C4' energy: -69.337 flat angles P-C4'-P energy: -45.211 tors. eta vs tors. theta energy: -61.068 Dist. restrs. and SS energy: 4.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1373.929280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.929280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.624130 (E_RNA) where: Base-Base interactions energy: -977.594 where: short stacking energy: -404.871 Base-Backbone interact. energy: -1.050 local terms energy: -398.980660 where: bonds (distance) C4'-P energy: -69.246 bonds (distance) P-C4' energy: -74.599 flat angles C4'-P-C4' energy: -87.516 flat angles P-C4'-P energy: -54.768 tors. eta vs tors. theta energy: -112.851 Dist. restrs. and SS energy: 3.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1329.997889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.997889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.127590 (E_RNA) where: Base-Base interactions energy: -929.065 where: short stacking energy: -376.963 Base-Backbone interact. energy: 0.917 local terms energy: -402.979889 where: bonds (distance) C4'-P energy: -72.316 bonds (distance) P-C4' energy: -77.646 flat angles C4'-P-C4' energy: -86.335 flat angles P-C4'-P energy: -56.148 tors. eta vs tors. theta energy: -110.534 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -1303.922457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.922457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.109794 (E_RNA) where: Base-Base interactions energy: -929.937 where: short stacking energy: -371.998 Base-Backbone interact. energy: -1.311 local terms energy: -373.861294 where: bonds (distance) C4'-P energy: -69.922 bonds (distance) P-C4' energy: -69.133 flat angles C4'-P-C4' energy: -83.223 flat angles P-C4'-P energy: -52.120 tors. eta vs tors. theta energy: -99.464 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -1224.606615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.606615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.388315 (E_RNA) where: Base-Base interactions energy: -854.876 where: short stacking energy: -351.055 Base-Backbone interact. energy: -1.530 local terms energy: -375.982516 where: bonds (distance) C4'-P energy: -66.845 bonds (distance) P-C4' energy: -66.254 flat angles C4'-P-C4' energy: -89.175 flat angles P-C4'-P energy: -56.135 tors. eta vs tors. theta energy: -97.573 Dist. restrs. and SS energy: 7.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -1188.562504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.562504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.592962 (E_RNA) where: Base-Base interactions energy: -844.091 where: short stacking energy: -347.377 Base-Backbone interact. energy: 1.482 local terms energy: -346.984270 where: bonds (distance) C4'-P energy: -52.807 bonds (distance) P-C4' energy: -74.917 flat angles C4'-P-C4' energy: -78.053 flat angles P-C4'-P energy: -44.450 tors. eta vs tors. theta energy: -96.757 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -1115.066323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.066323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.517106 (E_RNA) where: Base-Base interactions energy: -774.322 where: short stacking energy: -307.563 Base-Backbone interact. energy: -1.638 local terms energy: -341.557339 where: bonds (distance) C4'-P energy: -64.889 bonds (distance) P-C4' energy: -72.724 flat angles C4'-P-C4' energy: -70.696 flat angles P-C4'-P energy: -41.643 tors. eta vs tors. theta energy: -91.605 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -1111.293715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.293715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.845528 (E_RNA) where: Base-Base interactions energy: -784.194 where: short stacking energy: -332.912 Base-Backbone interact. energy: -2.037 local terms energy: -326.614344 where: bonds (distance) C4'-P energy: -47.341 bonds (distance) P-C4' energy: -64.747 flat angles C4'-P-C4' energy: -79.476 flat angles P-C4'-P energy: -47.066 tors. eta vs tors. theta energy: -87.984 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -978.531094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.531094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.809016 (E_RNA) where: Base-Base interactions energy: -679.777 where: short stacking energy: -280.265 Base-Backbone interact. energy: -1.795 local terms energy: -300.237154 where: bonds (distance) C4'-P energy: -58.797 bonds (distance) P-C4' energy: -61.195 flat angles C4'-P-C4' energy: -68.924 flat angles P-C4'-P energy: -52.838 tors. eta vs tors. theta energy: -58.482 Dist. restrs. and SS energy: 3.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -1013.705550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.705550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.822345 (E_RNA) where: Base-Base interactions energy: -684.098 where: short stacking energy: -271.573 Base-Backbone interact. energy: 2.820 local terms energy: -336.545142 where: bonds (distance) C4'-P energy: -73.986 bonds (distance) P-C4' energy: -73.266 flat angles C4'-P-C4' energy: -70.381 flat angles P-C4'-P energy: -46.891 tors. eta vs tors. theta energy: -72.021 Dist. restrs. and SS energy: 4.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -952.624656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.624656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.998036 (E_RNA) where: Base-Base interactions energy: -662.501 where: short stacking energy: -278.683 Base-Backbone interact. energy: -3.119 local terms energy: -291.378363 where: bonds (distance) C4'-P energy: -67.823 bonds (distance) P-C4' energy: -51.288 flat angles C4'-P-C4' energy: -73.442 flat angles P-C4'-P energy: -39.870 tors. eta vs tors. theta energy: -58.956 Dist. restrs. and SS energy: 4.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1353.397996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.397996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.697730 (E_RNA) where: Base-Base interactions energy: -948.883 where: short stacking energy: -410.649 Base-Backbone interact. energy: -0.333 local terms energy: -406.482098 where: bonds (distance) C4'-P energy: -66.731 bonds (distance) P-C4' energy: -79.655 flat angles C4'-P-C4' energy: -92.199 flat angles P-C4'-P energy: -53.948 tors. eta vs tors. theta energy: -113.950 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1326.832992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.832992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.196585 (E_RNA) where: Base-Base interactions energy: -941.464 where: short stacking energy: -390.922 Base-Backbone interact. energy: -3.122 local terms energy: -383.610356 where: bonds (distance) C4'-P energy: -64.538 bonds (distance) P-C4' energy: -75.910 flat angles C4'-P-C4' energy: -82.518 flat angles P-C4'-P energy: -55.361 tors. eta vs tors. theta energy: -105.283 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -1307.445378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.445378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.549055 (E_RNA) where: Base-Base interactions energy: -925.160 where: short stacking energy: -392.734 Base-Backbone interact. energy: -0.942 local terms energy: -384.447531 where: bonds (distance) C4'-P energy: -77.511 bonds (distance) P-C4' energy: -71.317 flat angles C4'-P-C4' energy: -79.779 flat angles P-C4'-P energy: -47.471 tors. eta vs tors. theta energy: -108.369 Dist. restrs. and SS energy: 3.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -1235.968636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.968636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.217444 (E_RNA) where: Base-Base interactions energy: -880.585 where: short stacking energy: -373.311 Base-Backbone interact. energy: -0.775 local terms energy: -360.856836 where: bonds (distance) C4'-P energy: -65.041 bonds (distance) P-C4' energy: -68.903 flat angles C4'-P-C4' energy: -82.269 flat angles P-C4'-P energy: -46.847 tors. eta vs tors. theta energy: -97.797 Dist. restrs. and SS energy: 6.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -1200.722073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.722073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.299426 (E_RNA) where: Base-Base interactions energy: -853.968 where: short stacking energy: -342.501 Base-Backbone interact. energy: 2.940 local terms energy: -350.271768 where: bonds (distance) C4'-P energy: -65.632 bonds (distance) P-C4' energy: -57.434 flat angles C4'-P-C4' energy: -82.351 flat angles P-C4'-P energy: -57.723 tors. eta vs tors. theta energy: -87.132 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -1123.030328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.030328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.601858 (E_RNA) where: Base-Base interactions energy: -810.201 where: short stacking energy: -323.940 Base-Backbone interact. energy: -2.632 local terms energy: -313.769252 where: bonds (distance) C4'-P energy: -51.776 bonds (distance) P-C4' energy: -74.200 flat angles C4'-P-C4' energy: -67.979 flat angles P-C4'-P energy: -45.305 tors. eta vs tors. theta energy: -74.509 Dist. restrs. and SS energy: 3.572 (S_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: 87 Temperature: 1.200000 Total energy: -1093.761024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.761024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.276600 (E_RNA) where: Base-Base interactions energy: -794.344 where: short stacking energy: -333.335 Base-Backbone interact. energy: -0.354 local terms energy: -301.579253 where: bonds (distance) C4'-P energy: -46.619 bonds (distance) P-C4' energy: -59.590 flat angles C4'-P-C4' energy: -62.638 flat angles P-C4'-P energy: -48.765 tors. eta vs tors. theta energy: -83.968 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -1039.877151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.877151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.218474 (E_RNA) where: Base-Base interactions energy: -751.932 where: short stacking energy: -293.723 Base-Backbone interact. energy: -1.509 local terms energy: -287.776891 where: bonds (distance) C4'-P energy: -66.550 bonds (distance) P-C4' energy: -48.753 flat angles C4'-P-C4' energy: -58.264 flat angles P-C4'-P energy: -55.717 tors. eta vs tors. theta energy: -58.493 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -991.989173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.989173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.117860 (E_RNA) where: Base-Base interactions energy: -704.308 where: short stacking energy: -270.291 Base-Backbone interact. energy: -1.039 local terms energy: -292.770460 where: bonds (distance) C4'-P energy: -62.942 bonds (distance) P-C4' energy: -66.719 flat angles C4'-P-C4' energy: -64.369 flat angles P-C4'-P energy: -35.689 tors. eta vs tors. theta energy: -63.052 Dist. restrs. and SS energy: 6.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -933.749805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.749805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.273926 (E_RNA) where: Base-Base interactions energy: -669.065 where: short stacking energy: -270.138 Base-Backbone interact. energy: 2.331 local terms energy: -271.539572 where: bonds (distance) C4'-P energy: -53.936 bonds (distance) P-C4' energy: -58.965 flat angles C4'-P-C4' energy: -71.983 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -61.130 Dist. restrs. and SS energy: 4.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1374.923907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.923907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.155351 (E_RNA) where: Base-Base interactions energy: -970.652 where: short stacking energy: -412.157 Base-Backbone interact. energy: -2.110 local terms energy: -404.393252 where: bonds (distance) C4'-P energy: -73.103 bonds (distance) P-C4' energy: -79.944 flat angles C4'-P-C4' energy: -80.914 flat angles P-C4'-P energy: -51.862 tors. eta vs tors. theta energy: -118.571 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1332.656366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.656366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.397673 (E_RNA) where: Base-Base interactions energy: -940.582 where: short stacking energy: -400.237 Base-Backbone interact. energy: 0.952 local terms energy: -394.767310 where: bonds (distance) C4'-P energy: -60.865 bonds (distance) P-C4' energy: -78.670 flat angles C4'-P-C4' energy: -85.624 flat angles P-C4'-P energy: -50.673 tors. eta vs tors. theta energy: -118.934 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -1281.540334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.540334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.544646 (E_RNA) where: Base-Base interactions energy: -896.817 where: short stacking energy: -380.469 Base-Backbone interact. energy: -0.518 local terms energy: -386.208979 where: bonds (distance) C4'-P energy: -71.842 bonds (distance) P-C4' energy: -84.709 flat angles C4'-P-C4' energy: -76.676 flat angles P-C4'-P energy: -50.920 tors. eta vs tors. theta energy: -102.062 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -1207.906375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.906375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.851065 (E_RNA) where: Base-Base interactions energy: -845.047 where: short stacking energy: -353.774 Base-Backbone interact. energy: -1.722 local terms energy: -367.082577 where: bonds (distance) C4'-P energy: -71.301 bonds (distance) P-C4' energy: -72.690 flat angles C4'-P-C4' energy: -77.867 flat angles P-C4'-P energy: -51.960 tors. eta vs tors. theta energy: -93.264 Dist. restrs. and SS energy: 5.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -1204.297482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.297482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.712113 (E_RNA) where: Base-Base interactions energy: -847.450 where: short stacking energy: -360.636 Base-Backbone interact. energy: -0.425 local terms energy: -357.836742 where: bonds (distance) C4'-P energy: -66.053 bonds (distance) P-C4' energy: -71.941 flat angles C4'-P-C4' energy: -66.508 flat angles P-C4'-P energy: -57.909 tors. eta vs tors. theta energy: -95.426 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -1100.946711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.946711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.166316 (E_RNA) where: Base-Base interactions energy: -783.625 where: short stacking energy: -329.607 Base-Backbone interact. energy: -0.930 local terms energy: -321.611734 where: bonds (distance) C4'-P energy: -60.561 bonds (distance) P-C4' energy: -68.949 flat angles C4'-P-C4' energy: -67.369 flat angles P-C4'-P energy: -44.150 tors. eta vs tors. theta energy: -80.584 Dist. restrs. and SS energy: 5.220 (S_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: 88 Temperature: 1.200000 Total energy: -1104.025556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.025556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.957380 (E_RNA) where: Base-Base interactions energy: -776.955 where: short stacking energy: -300.536 Base-Backbone interact. energy: -0.253 local terms energy: -327.748896 where: bonds (distance) C4'-P energy: -66.551 bonds (distance) P-C4' energy: -66.041 flat angles C4'-P-C4' energy: -66.953 flat angles P-C4'-P energy: -47.791 tors. eta vs tors. theta energy: -80.412 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -1032.479158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.479158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.612571 (E_RNA) where: Base-Base interactions energy: -740.783 where: short stacking energy: -308.368 Base-Backbone interact. energy: -0.504 local terms energy: -292.325054 where: bonds (distance) C4'-P energy: -52.912 bonds (distance) P-C4' energy: -46.452 flat angles C4'-P-C4' energy: -74.857 flat angles P-C4'-P energy: -41.122 tors. eta vs tors. theta energy: -76.983 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -995.224780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.224780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.154522 (E_RNA) where: Base-Base interactions energy: -699.852 where: short stacking energy: -272.793 Base-Backbone interact. energy: 0.874 local terms energy: -304.176596 where: bonds (distance) C4'-P energy: -53.415 bonds (distance) P-C4' energy: -70.976 flat angles C4'-P-C4' energy: -75.957 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: -75.839 Dist. restrs. and SS energy: 7.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -928.765837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.765837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.360400 (E_RNA) where: Base-Base interactions energy: -646.366 where: short stacking energy: -248.773 Base-Backbone interact. energy: -0.359 local terms energy: -292.635532 where: bonds (distance) C4'-P energy: -63.916 bonds (distance) P-C4' energy: -66.441 flat angles C4'-P-C4' energy: -68.692 flat angles P-C4'-P energy: -35.502 tors. eta vs tors. theta energy: -58.084 Dist. restrs. and SS energy: 10.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1370.180455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.180455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.534301 (E_RNA) where: Base-Base interactions energy: -967.780 where: short stacking energy: -388.521 Base-Backbone interact. energy: -2.265 local terms energy: -401.488569 where: bonds (distance) C4'-P energy: -75.877 bonds (distance) P-C4' energy: -83.488 flat angles C4'-P-C4' energy: -83.206 flat angles P-C4'-P energy: -60.672 tors. eta vs tors. theta energy: -98.246 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -1325.489473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.489473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.350341 (E_RNA) where: Base-Base interactions energy: -933.734 where: short stacking energy: -378.642 Base-Backbone interact. energy: -2.004 local terms energy: -390.612861 where: bonds (distance) C4'-P energy: -77.476 bonds (distance) P-C4' energy: -80.441 flat angles C4'-P-C4' energy: -76.020 flat angles P-C4'-P energy: -50.400 tors. eta vs tors. theta energy: -106.276 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -1276.177112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.177112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.842286 (E_RNA) where: Base-Base interactions energy: -878.410 where: short stacking energy: -377.486 Base-Backbone interact. energy: 0.470 local terms energy: -399.901827 where: bonds (distance) C4'-P energy: -73.145 bonds (distance) P-C4' energy: -68.104 flat angles C4'-P-C4' energy: -81.262 flat angles P-C4'-P energy: -73.472 tors. eta vs tors. theta energy: -103.919 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -1222.633529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.633529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.238375 (E_RNA) where: Base-Base interactions energy: -868.144 where: short stacking energy: -363.103 Base-Backbone interact. energy: 0.745 local terms energy: -356.839315 where: bonds (distance) C4'-P energy: -68.948 bonds (distance) P-C4' energy: -67.843 flat angles C4'-P-C4' energy: -75.521 flat angles P-C4'-P energy: -40.533 tors. eta vs tors. theta energy: -103.994 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -1205.493710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.493710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.423064 (E_RNA) where: Base-Base interactions energy: -844.926 where: short stacking energy: -349.216 Base-Backbone interact. energy: -0.556 local terms energy: -365.941107 where: bonds (distance) C4'-P energy: -72.750 bonds (distance) P-C4' energy: -69.290 flat angles C4'-P-C4' energy: -75.304 flat angles P-C4'-P energy: -54.305 tors. eta vs tors. theta energy: -94.292 Dist. restrs. and SS energy: 5.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -1130.654146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.654146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.814423 (E_RNA) where: Base-Base interactions energy: -822.403 where: short stacking energy: -312.464 Base-Backbone interact. energy: -0.843 local terms energy: -310.568882 where: bonds (distance) C4'-P energy: -53.277 bonds (distance) P-C4' energy: -66.102 flat angles C4'-P-C4' energy: -68.105 flat angles P-C4'-P energy: -44.457 tors. eta vs tors. theta energy: -78.628 Dist. restrs. and SS energy: 3.160 (S_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: 89 Temperature: 1.200000 Total energy: -1090.262516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.262516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.112475 (E_RNA) where: Base-Base interactions energy: -755.181 where: short stacking energy: -315.829 Base-Backbone interact. energy: -1.893 local terms energy: -339.038145 where: bonds (distance) C4'-P energy: -63.194 bonds (distance) P-C4' energy: -72.123 flat angles C4'-P-C4' energy: -77.663 flat angles P-C4'-P energy: -44.940 tors. eta vs tors. theta energy: -81.119 Dist. restrs. and SS energy: 5.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -1030.225799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.225799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.296967 (E_RNA) where: Base-Base interactions energy: -721.671 where: short stacking energy: -289.545 Base-Backbone interact. energy: -2.335 local terms energy: -308.290374 where: bonds (distance) C4'-P energy: -65.114 bonds (distance) P-C4' energy: -68.808 flat angles C4'-P-C4' energy: -67.222 flat angles P-C4'-P energy: -41.658 tors. eta vs tors. theta energy: -65.487 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -972.827734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.827734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.029050 (E_RNA) where: Base-Base interactions energy: -669.991 where: short stacking energy: -260.353 Base-Backbone interact. energy: -2.602 local terms energy: -305.435857 where: bonds (distance) C4'-P energy: -64.735 bonds (distance) P-C4' energy: -59.278 flat angles C4'-P-C4' energy: -67.906 flat angles P-C4'-P energy: -47.466 tors. eta vs tors. theta energy: -66.051 Dist. restrs. and SS energy: 5.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -983.888337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.888337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.260761 (E_RNA) where: Base-Base interactions energy: -717.344 where: short stacking energy: -251.457 Base-Backbone interact. energy: -3.058 local terms energy: -264.858564 where: bonds (distance) C4'-P energy: -53.959 bonds (distance) P-C4' energy: -56.133 flat angles C4'-P-C4' energy: -60.574 flat angles P-C4'-P energy: -43.909 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1360.002381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.002381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.677805 (E_RNA) where: Base-Base interactions energy: -962.316 where: short stacking energy: -389.924 Base-Backbone interact. energy: -1.941 local terms energy: -399.421014 where: bonds (distance) C4'-P energy: -64.171 bonds (distance) P-C4' energy: -80.921 flat angles C4'-P-C4' energy: -84.520 flat angles P-C4'-P energy: -56.450 tors. eta vs tors. theta energy: -113.358 Dist. restrs. and SS energy: 3.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1336.087801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.087801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.099805 (E_RNA) where: Base-Base interactions energy: -962.343 where: short stacking energy: -390.561 Base-Backbone interact. energy: -1.533 local terms energy: -374.223790 where: bonds (distance) C4'-P energy: -67.958 bonds (distance) P-C4' energy: -69.442 flat angles C4'-P-C4' energy: -84.465 flat angles P-C4'-P energy: -48.781 tors. eta vs tors. theta energy: -103.578 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -1291.921697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.921697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.457469 (E_RNA) where: Base-Base interactions energy: -918.052 where: short stacking energy: -372.118 Base-Backbone interact. energy: -0.820 local terms energy: -374.585390 where: bonds (distance) C4'-P energy: -68.129 bonds (distance) P-C4' energy: -74.642 flat angles C4'-P-C4' energy: -83.946 flat angles P-C4'-P energy: -48.092 tors. eta vs tors. theta energy: -99.777 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -1231.801285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.801285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.362155 (E_RNA) where: Base-Base interactions energy: -871.096 where: short stacking energy: -354.094 Base-Backbone interact. energy: -0.713 local terms energy: -360.552888 where: bonds (distance) C4'-P energy: -65.380 bonds (distance) P-C4' energy: -76.651 flat angles C4'-P-C4' energy: -79.709 flat angles P-C4'-P energy: -42.747 tors. eta vs tors. theta energy: -96.065 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -1148.597156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.597156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.385875 (E_RNA) where: Base-Base interactions energy: -806.187 where: short stacking energy: -347.858 Base-Backbone interact. energy: -0.528 local terms energy: -344.670499 where: bonds (distance) C4'-P energy: -62.734 bonds (distance) P-C4' energy: -68.190 flat angles C4'-P-C4' energy: -80.539 flat angles P-C4'-P energy: -54.319 tors. eta vs tors. theta energy: -78.889 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -1162.421668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.421668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.185453 (E_RNA) where: Base-Base interactions energy: -830.307 where: short stacking energy: -339.176 Base-Backbone interact. energy: -2.150 local terms energy: -337.728118 where: bonds (distance) C4'-P energy: -61.981 bonds (distance) P-C4' energy: -52.962 flat angles C4'-P-C4' energy: -80.084 flat angles P-C4'-P energy: -53.810 tors. eta vs tors. theta energy: -88.892 Dist. restrs. and SS energy: 7.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -1107.120515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.120515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.304884 (E_RNA) where: Base-Base interactions energy: -783.954 where: short stacking energy: -317.587 Base-Backbone interact. energy: 0.811 local terms energy: -327.161838 where: bonds (distance) C4'-P energy: -62.629 bonds (distance) P-C4' energy: -62.772 flat angles C4'-P-C4' energy: -71.827 flat angles P-C4'-P energy: -47.903 tors. eta vs tors. theta energy: -82.031 Dist. restrs. and SS energy: 3.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -1046.940245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.940245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.734241 (E_RNA) where: Base-Base interactions energy: -728.117 where: short stacking energy: -293.169 Base-Backbone interact. energy: -2.065 local terms energy: -322.551928 where: bonds (distance) C4'-P energy: -65.891 bonds (distance) P-C4' energy: -67.615 flat angles C4'-P-C4' energy: -70.734 flat angles P-C4'-P energy: -33.177 tors. eta vs tors. theta energy: -85.136 Dist. restrs. and SS energy: 5.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -1046.031493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.031493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.093477 (E_RNA) where: Base-Base interactions energy: -766.520 where: short stacking energy: -301.696 Base-Backbone interact. energy: -0.815 local terms energy: -280.758449 where: bonds (distance) C4'-P energy: -47.764 bonds (distance) P-C4' energy: -52.482 flat angles C4'-P-C4' energy: -69.885 flat angles P-C4'-P energy: -45.983 tors. eta vs tors. theta energy: -64.645 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -980.467988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.467988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.561677 (E_RNA) where: Base-Base interactions energy: -696.549 where: short stacking energy: -262.232 Base-Backbone interact. energy: -0.407 local terms energy: -290.606086 where: bonds (distance) C4'-P energy: -59.138 bonds (distance) P-C4' energy: -53.071 flat angles C4'-P-C4' energy: -74.369 flat angles P-C4'-P energy: -32.801 tors. eta vs tors. theta energy: -71.227 Dist. restrs. and SS energy: 7.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1364.050041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.050041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.407624 (E_RNA) where: Base-Base interactions energy: -979.406 where: short stacking energy: -406.197 Base-Backbone interact. energy: -2.876 local terms energy: -384.125060 where: bonds (distance) C4'-P energy: -72.338 bonds (distance) P-C4' energy: -76.986 flat angles C4'-P-C4' energy: -79.131 flat angles P-C4'-P energy: -51.964 tors. eta vs tors. theta energy: -103.707 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1322.472919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.472919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.440727 (E_RNA) where: Base-Base interactions energy: -931.032 where: short stacking energy: -391.335 Base-Backbone interact. energy: -3.080 local terms energy: -390.328950 where: bonds (distance) C4'-P energy: -73.073 bonds (distance) P-C4' energy: -76.416 flat angles C4'-P-C4' energy: -86.499 flat angles P-C4'-P energy: -49.031 tors. eta vs tors. theta energy: -105.310 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -1292.297569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.297569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.444360 (E_RNA) where: Base-Base interactions energy: -922.820 where: short stacking energy: -374.620 Base-Backbone interact. energy: -1.209 local terms energy: -369.415260 where: bonds (distance) C4'-P energy: -75.748 bonds (distance) P-C4' energy: -59.930 flat angles C4'-P-C4' energy: -75.573 flat angles P-C4'-P energy: -55.247 tors. eta vs tors. theta energy: -102.916 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -1215.418210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.418210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.090073 (E_RNA) where: Base-Base interactions energy: -864.280 where: short stacking energy: -358.640 Base-Backbone interact. energy: 0.530 local terms energy: -353.339311 where: bonds (distance) C4'-P energy: -59.108 bonds (distance) P-C4' energy: -74.195 flat angles C4'-P-C4' energy: -81.232 flat angles P-C4'-P energy: -45.842 tors. eta vs tors. theta energy: -92.963 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -1193.399579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.399579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.618611 (E_RNA) where: Base-Base interactions energy: -844.081 where: short stacking energy: -344.441 Base-Backbone interact. energy: 0.596 local terms energy: -351.133321 where: bonds (distance) C4'-P energy: -58.642 bonds (distance) P-C4' energy: -76.854 flat angles C4'-P-C4' energy: -74.850 flat angles P-C4'-P energy: -47.258 tors. eta vs tors. theta energy: -93.528 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -1182.509830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.509830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.102053 (E_RNA) where: Base-Base interactions energy: -815.523 where: short stacking energy: -331.936 Base-Backbone interact. energy: 2.197 local terms energy: -376.776399 where: bonds (distance) C4'-P energy: -81.024 bonds (distance) P-C4' energy: -81.827 flat angles C4'-P-C4' energy: -73.610 flat angles P-C4'-P energy: -49.068 tors. eta vs tors. theta energy: -91.247 Dist. restrs. and SS energy: 7.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -1111.934286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.934286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.568307 (E_RNA) where: Base-Base interactions energy: -776.180 where: short stacking energy: -312.232 Base-Backbone interact. energy: 0.995 local terms energy: -338.383896 where: bonds (distance) C4'-P energy: -57.442 bonds (distance) P-C4' energy: -65.305 flat angles C4'-P-C4' energy: -75.132 flat angles P-C4'-P energy: -53.811 tors. eta vs tors. theta energy: -86.694 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -1041.606043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.606043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.500006 (E_RNA) where: Base-Base interactions energy: -728.648 where: short stacking energy: -292.893 Base-Backbone interact. energy: -0.071 local terms energy: -313.781581 where: bonds (distance) C4'-P energy: -60.224 bonds (distance) P-C4' energy: -59.434 flat angles C4'-P-C4' energy: -65.329 flat angles P-C4'-P energy: -53.671 tors. eta vs tors. theta energy: -75.124 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -1036.994132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.994132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.133590 (E_RNA) where: Base-Base interactions energy: -724.584 where: short stacking energy: -287.021 Base-Backbone interact. energy: -0.884 local terms energy: -315.665302 where: bonds (distance) C4'-P energy: -56.244 bonds (distance) P-C4' energy: -66.689 flat angles C4'-P-C4' energy: -73.772 flat angles P-C4'-P energy: -53.288 tors. eta vs tors. theta energy: -65.672 Dist. restrs. and SS energy: 4.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -944.558788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.558788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.410340 (E_RNA) where: Base-Base interactions energy: -658.479 where: short stacking energy: -251.018 Base-Backbone interact. energy: -0.752 local terms energy: -288.178834 where: bonds (distance) C4'-P energy: -41.395 bonds (distance) P-C4' energy: -70.640 flat angles C4'-P-C4' energy: -68.802 flat angles P-C4'-P energy: -40.546 tors. eta vs tors. theta energy: -66.797 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1342.973647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.973647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.147373 (E_RNA) where: Base-Base interactions energy: -952.343 where: short stacking energy: -392.143 Base-Backbone interact. energy: -0.727 local terms energy: -391.077984 where: bonds (distance) C4'-P energy: -79.797 bonds (distance) P-C4' energy: -69.467 flat angles C4'-P-C4' energy: -82.886 flat angles P-C4'-P energy: -56.981 tors. eta vs tors. theta energy: -101.946 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1341.245176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.245176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.508293 (E_RNA) where: Base-Base interactions energy: -944.632 where: short stacking energy: -395.623 Base-Backbone interact. energy: 0.410 local terms energy: -399.286417 where: bonds (distance) C4'-P energy: -66.158 bonds (distance) P-C4' energy: -73.591 flat angles C4'-P-C4' energy: -86.354 flat angles P-C4'-P energy: -64.035 tors. eta vs tors. theta energy: -109.149 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -1296.790937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.790937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.037275 (E_RNA) where: Base-Base interactions energy: -923.353 where: short stacking energy: -370.392 Base-Backbone interact. energy: -3.214 local terms energy: -373.470041 where: bonds (distance) C4'-P energy: -66.966 bonds (distance) P-C4' energy: -72.896 flat angles C4'-P-C4' energy: -74.803 flat angles P-C4'-P energy: -59.607 tors. eta vs tors. theta energy: -99.198 Dist. restrs. and SS energy: 3.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -1254.060306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.060306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.414067 (E_RNA) where: Base-Base interactions energy: -879.308 where: short stacking energy: -378.604 Base-Backbone interact. energy: 0.872 local terms energy: -376.977282 where: bonds (distance) C4'-P energy: -61.563 bonds (distance) P-C4' energy: -80.681 flat angles C4'-P-C4' energy: -80.142 flat angles P-C4'-P energy: -56.048 tors. eta vs tors. theta energy: -98.543 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -1204.044578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.044578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.654594 (E_RNA) where: Base-Base interactions energy: -868.882 where: short stacking energy: -352.364 Base-Backbone interact. energy: -3.086 local terms energy: -332.686167 where: bonds (distance) C4'-P energy: -53.357 bonds (distance) P-C4' energy: -68.016 flat angles C4'-P-C4' energy: -79.637 flat angles P-C4'-P energy: -38.280 tors. eta vs tors. theta energy: -93.396 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -1190.868243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.868243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.076033 (E_RNA) where: Base-Base interactions energy: -831.707 where: short stacking energy: -346.091 Base-Backbone interact. energy: -0.491 local terms energy: -364.878070 where: bonds (distance) C4'-P energy: -75.007 bonds (distance) P-C4' energy: -65.746 flat angles C4'-P-C4' energy: -72.297 flat angles P-C4'-P energy: -56.649 tors. eta vs tors. theta energy: -95.179 Dist. restrs. and SS energy: 6.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -1087.685639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.685639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.424075 (E_RNA) where: Base-Base interactions energy: -749.320 where: short stacking energy: -327.105 Base-Backbone interact. energy: -0.481 local terms energy: -342.623691 where: bonds (distance) C4'-P energy: -81.433 bonds (distance) P-C4' energy: -57.526 flat angles C4'-P-C4' energy: -65.293 flat angles P-C4'-P energy: -50.202 tors. eta vs tors. theta energy: -88.171 Dist. restrs. and SS energy: 4.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -1049.486682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.486682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.570656 (E_RNA) where: Base-Base interactions energy: -744.199 where: short stacking energy: -298.340 Base-Backbone interact. energy: -2.030 local terms energy: -307.342206 where: bonds (distance) C4'-P energy: -56.388 bonds (distance) P-C4' energy: -56.232 flat angles C4'-P-C4' energy: -71.755 flat angles P-C4'-P energy: -43.048 tors. eta vs tors. theta energy: -79.920 Dist. restrs. and SS energy: 4.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -988.299988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.299988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.659838 (E_RNA) where: Base-Base interactions energy: -692.709 where: short stacking energy: -277.559 Base-Backbone interact. energy: -1.665 local terms energy: -298.285862 where: bonds (distance) C4'-P energy: -60.713 bonds (distance) P-C4' energy: -65.959 flat angles C4'-P-C4' energy: -77.777 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -68.846 Dist. restrs. and SS energy: 4.360 (S_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: 92 Temperature: 1.350000 Total energy: -971.332841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.332841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.284618 (E_RNA) where: Base-Base interactions energy: -692.143 where: short stacking energy: -285.425 Base-Backbone interact. energy: 5.633 local terms energy: -287.775409 where: bonds (distance) C4'-P energy: -54.266 bonds (distance) P-C4' energy: -61.309 flat angles C4'-P-C4' energy: -60.348 flat angles P-C4'-P energy: -39.600 tors. eta vs tors. theta energy: -72.253 Dist. restrs. and SS energy: 2.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1352.681240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.681240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.314334 (E_RNA) where: Base-Base interactions energy: -951.813 where: short stacking energy: -388.485 Base-Backbone interact. energy: -2.699 local terms energy: -399.802495 where: bonds (distance) C4'-P energy: -74.407 bonds (distance) P-C4' energy: -76.632 flat angles C4'-P-C4' energy: -89.240 flat angles P-C4'-P energy: -56.796 tors. eta vs tors. theta energy: -102.728 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1346.835329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.835329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.718145 (E_RNA) where: Base-Base interactions energy: -936.453 where: short stacking energy: -379.125 Base-Backbone interact. energy: -2.594 local terms energy: -408.671015 where: bonds (distance) C4'-P energy: -67.658 bonds (distance) P-C4' energy: -87.212 flat angles C4'-P-C4' energy: -86.397 flat angles P-C4'-P energy: -53.997 tors. eta vs tors. theta energy: -113.407 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -1317.198515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.198515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.966590 (E_RNA) where: Base-Base interactions energy: -944.151 where: short stacking energy: -392.488 Base-Backbone interact. energy: -0.477 local terms energy: -375.338849 where: bonds (distance) C4'-P energy: -68.337 bonds (distance) P-C4' energy: -70.689 flat angles C4'-P-C4' energy: -83.716 flat angles P-C4'-P energy: -50.935 tors. eta vs tors. theta energy: -101.663 Dist. restrs. and SS energy: 2.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -1214.551342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.551342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.319164 (E_RNA) where: Base-Base interactions energy: -858.767 where: short stacking energy: -358.537 Base-Backbone interact. energy: -0.662 local terms energy: -356.890125 where: bonds (distance) C4'-P energy: -61.038 bonds (distance) P-C4' energy: -63.454 flat angles C4'-P-C4' energy: -85.018 flat angles P-C4'-P energy: -52.586 tors. eta vs tors. theta energy: -94.794 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -1182.488502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.488502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.380516 (E_RNA) where: Base-Base interactions energy: -830.180 where: short stacking energy: -335.445 Base-Backbone interact. energy: -1.484 local terms energy: -351.715875 where: bonds (distance) C4'-P energy: -63.428 bonds (distance) P-C4' energy: -72.856 flat angles C4'-P-C4' energy: -70.441 flat angles P-C4'-P energy: -45.159 tors. eta vs tors. theta energy: -99.832 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -1196.994657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.994657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.684788 (E_RNA) where: Base-Base interactions energy: -877.468 where: short stacking energy: -355.481 Base-Backbone interact. energy: 1.608 local terms energy: -327.825644 where: bonds (distance) C4'-P energy: -55.195 bonds (distance) P-C4' energy: -61.725 flat angles C4'-P-C4' energy: -77.303 flat angles P-C4'-P energy: -43.537 tors. eta vs tors. theta energy: -90.066 Dist. restrs. and SS energy: 6.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -1087.318736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.318736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.413251 (E_RNA) where: Base-Base interactions energy: -771.075 where: short stacking energy: -310.970 Base-Backbone interact. energy: 0.602 local terms energy: -320.939522 where: bonds (distance) C4'-P energy: -63.987 bonds (distance) P-C4' energy: -61.544 flat angles C4'-P-C4' energy: -76.830 flat angles P-C4'-P energy: -49.523 tors. eta vs tors. theta energy: -69.056 Dist. restrs. and SS energy: 4.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -1017.795335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.795335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.582615 (E_RNA) where: Base-Base interactions energy: -722.370 where: short stacking energy: -277.650 Base-Backbone interact. energy: -0.764 local terms energy: -301.448641 where: bonds (distance) C4'-P energy: -64.449 bonds (distance) P-C4' energy: -60.595 flat angles C4'-P-C4' energy: -68.347 flat angles P-C4'-P energy: -43.959 tors. eta vs tors. theta energy: -64.099 Dist. restrs. and SS energy: 6.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -961.391620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.391620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.665054 (E_RNA) where: Base-Base interactions energy: -684.384 where: short stacking energy: -258.840 Base-Backbone interact. energy: 0.027 local terms energy: -281.308079 where: bonds (distance) C4'-P energy: -70.190 bonds (distance) P-C4' energy: -45.902 flat angles C4'-P-C4' energy: -65.563 flat angles P-C4'-P energy: -42.299 tors. eta vs tors. theta energy: -57.354 Dist. restrs. and SS energy: 4.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -970.933672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.933672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.017391 (E_RNA) where: Base-Base interactions energy: -665.424 where: short stacking energy: -286.010 Base-Backbone interact. energy: -0.047 local terms energy: -313.546211 where: bonds (distance) C4'-P energy: -62.501 bonds (distance) P-C4' energy: -58.653 flat angles C4'-P-C4' energy: -71.989 flat angles P-C4'-P energy: -46.478 tors. eta vs tors. theta energy: -73.925 Dist. restrs. and SS energy: 8.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1376.021744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.021744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.237781 (E_RNA) where: Base-Base interactions energy: -975.236 where: short stacking energy: -395.324 Base-Backbone interact. energy: -2.596 local terms energy: -399.405519 where: bonds (distance) C4'-P energy: -69.594 bonds (distance) P-C4' energy: -79.573 flat angles C4'-P-C4' energy: -83.944 flat angles P-C4'-P energy: -55.906 tors. eta vs tors. theta energy: -110.388 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1344.193398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.193398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.372141 (E_RNA) where: Base-Base interactions energy: -948.913 where: short stacking energy: -403.675 Base-Backbone interact. energy: -3.345 local terms energy: -393.114483 where: bonds (distance) C4'-P energy: -75.494 bonds (distance) P-C4' energy: -71.342 flat angles C4'-P-C4' energy: -82.998 flat angles P-C4'-P energy: -51.915 tors. eta vs tors. theta energy: -111.366 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -1241.356016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.356016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.158499 (E_RNA) where: Base-Base interactions energy: -863.769 where: short stacking energy: -371.835 Base-Backbone interact. energy: 2.009 local terms energy: -381.398709 where: bonds (distance) C4'-P energy: -81.057 bonds (distance) P-C4' energy: -68.315 flat angles C4'-P-C4' energy: -79.095 flat angles P-C4'-P energy: -52.076 tors. eta vs tors. theta energy: -100.855 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -1247.006167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.006167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.861764 (E_RNA) where: Base-Base interactions energy: -868.169 where: short stacking energy: -359.254 Base-Backbone interact. energy: 5.374 local terms energy: -388.066789 where: bonds (distance) C4'-P energy: -71.253 bonds (distance) P-C4' energy: -78.206 flat angles C4'-P-C4' energy: -82.604 flat angles P-C4'-P energy: -50.817 tors. eta vs tors. theta energy: -105.187 Dist. restrs. and SS energy: 3.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -1234.211104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.211104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.947741 (E_RNA) where: Base-Base interactions energy: -858.012 where: short stacking energy: -373.058 Base-Backbone interact. energy: -0.356 local terms energy: -376.579858 where: bonds (distance) C4'-P energy: -64.659 bonds (distance) P-C4' energy: -68.291 flat angles C4'-P-C4' energy: -83.985 flat angles P-C4'-P energy: -59.445 tors. eta vs tors. theta energy: -100.200 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -1176.987123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.987123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.056837 (E_RNA) where: Base-Base interactions energy: -843.898 where: short stacking energy: -359.282 Base-Backbone interact. energy: 2.941 local terms energy: -342.100494 where: bonds (distance) C4'-P energy: -53.820 bonds (distance) P-C4' energy: -68.943 flat angles C4'-P-C4' energy: -73.803 flat angles P-C4'-P energy: -50.306 tors. eta vs tors. theta energy: -95.228 Dist. restrs. and SS energy: 6.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -1047.721319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.721319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.455819 (E_RNA) where: Base-Base interactions energy: -740.340 where: short stacking energy: -279.545 Base-Backbone interact. energy: -0.290 local terms energy: -310.825801 where: bonds (distance) C4'-P energy: -62.598 bonds (distance) P-C4' energy: -62.442 flat angles C4'-P-C4' energy: -64.279 flat angles P-C4'-P energy: -46.567 tors. eta vs tors. theta energy: -74.941 Dist. restrs. and SS energy: 3.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -1039.224550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.224550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.223689 (E_RNA) where: Base-Base interactions energy: -729.274 where: short stacking energy: -300.602 Base-Backbone interact. energy: -1.843 local terms energy: -314.107492 where: bonds (distance) C4'-P energy: -52.116 bonds (distance) P-C4' energy: -64.728 flat angles C4'-P-C4' energy: -72.531 flat angles P-C4'-P energy: -42.234 tors. eta vs tors. theta energy: -82.499 Dist. restrs. and SS energy: 5.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -991.203675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.203675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.825440 (E_RNA) where: Base-Base interactions energy: -700.604 where: short stacking energy: -294.990 Base-Backbone interact. energy: -0.724 local terms energy: -299.497543 where: bonds (distance) C4'-P energy: -60.651 bonds (distance) P-C4' energy: -57.267 flat angles C4'-P-C4' energy: -65.325 flat angles P-C4'-P energy: -46.802 tors. eta vs tors. theta energy: -69.452 Dist. restrs. and SS energy: 9.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -978.107396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.107396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.494630 (E_RNA) where: Base-Base interactions energy: -694.343 where: short stacking energy: -282.040 Base-Backbone interact. energy: -0.788 local terms energy: -291.363319 where: bonds (distance) C4'-P energy: -66.629 bonds (distance) P-C4' energy: -45.793 flat angles C4'-P-C4' energy: -65.524 flat angles P-C4'-P energy: -39.784 tors. eta vs tors. theta energy: -73.634 Dist. restrs. and SS energy: 8.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1352.772539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.772539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.581492 (E_RNA) where: Base-Base interactions energy: -954.087 where: short stacking energy: -389.708 Base-Backbone interact. energy: -2.655 local terms energy: -396.839574 where: bonds (distance) C4'-P energy: -76.691 bonds (distance) P-C4' energy: -76.410 flat angles C4'-P-C4' energy: -77.232 flat angles P-C4'-P energy: -60.178 tors. eta vs tors. theta energy: -106.328 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1322.511850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.511850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.671328 (E_RNA) where: Base-Base interactions energy: -939.958 where: short stacking energy: -395.112 Base-Backbone interact. energy: 0.656 local terms energy: -384.369711 where: bonds (distance) C4'-P energy: -64.832 bonds (distance) P-C4' energy: -71.554 flat angles C4'-P-C4' energy: -77.559 flat angles P-C4'-P energy: -61.556 tors. eta vs tors. theta energy: -108.868 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -1219.980196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.980196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.451806 (E_RNA) where: Base-Base interactions energy: -849.922 where: short stacking energy: -367.125 Base-Backbone interact. energy: -0.830 local terms energy: -370.700277 where: bonds (distance) C4'-P energy: -68.718 bonds (distance) P-C4' energy: -70.459 flat angles C4'-P-C4' energy: -79.979 flat angles P-C4'-P energy: -50.531 tors. eta vs tors. theta energy: -101.014 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -1237.473776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.473776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.844599 (E_RNA) where: Base-Base interactions energy: -876.001 where: short stacking energy: -366.969 Base-Backbone interact. energy: -3.640 local terms energy: -362.203244 where: bonds (distance) C4'-P energy: -53.250 bonds (distance) P-C4' energy: -69.409 flat angles C4'-P-C4' energy: -76.827 flat angles P-C4'-P energy: -56.598 tors. eta vs tors. theta energy: -106.119 Dist. restrs. and SS energy: 4.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -1207.325138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.325138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.972955 (E_RNA) where: Base-Base interactions energy: -861.738 where: short stacking energy: -355.594 Base-Backbone interact. energy: 2.194 local terms energy: -348.428380 where: bonds (distance) C4'-P energy: -63.604 bonds (distance) P-C4' energy: -61.048 flat angles C4'-P-C4' energy: -84.351 flat angles P-C4'-P energy: -45.083 tors. eta vs tors. theta energy: -94.342 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -1189.920897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.920897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.988067 (E_RNA) where: Base-Base interactions energy: -836.672 where: short stacking energy: -359.906 Base-Backbone interact. energy: -1.214 local terms energy: -361.101851 where: bonds (distance) C4'-P energy: -55.454 bonds (distance) P-C4' energy: -71.252 flat angles C4'-P-C4' energy: -73.248 flat angles P-C4'-P energy: -54.771 tors. eta vs tors. theta energy: -106.377 Dist. restrs. and SS energy: 9.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -1101.064751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.064751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.018184 (E_RNA) where: Base-Base interactions energy: -770.667 where: short stacking energy: -321.717 Base-Backbone interact. energy: -2.017 local terms energy: -334.334607 where: bonds (distance) C4'-P energy: -74.354 bonds (distance) P-C4' energy: -74.932 flat angles C4'-P-C4' energy: -56.847 flat angles P-C4'-P energy: -45.217 tors. eta vs tors. theta energy: -82.985 Dist. restrs. and SS energy: 5.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -1009.438754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.438754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.709340 (E_RNA) where: Base-Base interactions energy: -722.260 where: short stacking energy: -296.863 Base-Backbone interact. energy: -1.029 local terms energy: -292.419666 where: bonds (distance) C4'-P energy: -57.116 bonds (distance) P-C4' energy: -57.744 flat angles C4'-P-C4' energy: -70.534 flat angles P-C4'-P energy: -46.137 tors. eta vs tors. theta energy: -60.890 Dist. restrs. and SS energy: 6.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -1037.056046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.056046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.920934 (E_RNA) where: Base-Base interactions energy: -716.074 where: short stacking energy: -305.034 Base-Backbone interact. energy: -1.051 local terms energy: -323.795881 where: bonds (distance) C4'-P energy: -67.174 bonds (distance) P-C4' energy: -54.751 flat angles C4'-P-C4' energy: -75.750 flat angles P-C4'-P energy: -39.845 tors. eta vs tors. theta energy: -86.276 Dist. restrs. and SS energy: 3.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -987.939593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.939593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.001168 (E_RNA) where: Base-Base interactions energy: -712.703 where: short stacking energy: -275.507 Base-Backbone interact. energy: -0.743 local terms energy: -279.555171 where: bonds (distance) C4'-P energy: -48.911 bonds (distance) P-C4' energy: -62.050 flat angles C4'-P-C4' energy: -71.062 flat angles P-C4'-P energy: -42.965 tors. eta vs tors. theta energy: -54.567 Dist. restrs. and SS energy: 5.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1365.473037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.473037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.495854 (E_RNA) where: Base-Base interactions energy: -963.467 where: short stacking energy: -389.585 Base-Backbone interact. energy: -0.458 local terms energy: -404.570378 where: bonds (distance) C4'-P energy: -74.923 bonds (distance) P-C4' energy: -76.441 flat angles C4'-P-C4' energy: -88.056 flat angles P-C4'-P energy: -59.978 tors. eta vs tors. theta energy: -105.173 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1316.734550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.734550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.327923 (E_RNA) where: Base-Base interactions energy: -922.443 where: short stacking energy: -399.582 Base-Backbone interact. energy: 1.035 local terms energy: -396.919687 where: bonds (distance) C4'-P energy: -65.965 bonds (distance) P-C4' energy: -81.623 flat angles C4'-P-C4' energy: -88.960 flat angles P-C4'-P energy: -57.623 tors. eta vs tors. theta energy: -102.748 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -1281.402743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.402743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.668381 (E_RNA) where: Base-Base interactions energy: -894.855 where: short stacking energy: -381.246 Base-Backbone interact. energy: -2.890 local terms energy: -385.923967 where: bonds (distance) C4'-P energy: -70.368 bonds (distance) P-C4' energy: -72.280 flat angles C4'-P-C4' energy: -86.326 flat angles P-C4'-P energy: -54.561 tors. eta vs tors. theta energy: -102.390 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -1203.157246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.157246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.943868 (E_RNA) where: Base-Base interactions energy: -832.802 where: short stacking energy: -348.036 Base-Backbone interact. energy: -1.039 local terms energy: -370.102727 where: bonds (distance) C4'-P energy: -75.779 bonds (distance) P-C4' energy: -73.075 flat angles C4'-P-C4' energy: -72.530 flat angles P-C4'-P energy: -49.385 tors. eta vs tors. theta energy: -99.333 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -1199.515842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.515842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.034369 (E_RNA) where: Base-Base interactions energy: -849.106 where: short stacking energy: -359.787 Base-Backbone interact. energy: -2.774 local terms energy: -349.155085 where: bonds (distance) C4'-P energy: -72.124 bonds (distance) P-C4' energy: -69.275 flat angles C4'-P-C4' energy: -61.875 flat angles P-C4'-P energy: -48.294 tors. eta vs tors. theta energy: -97.587 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -1142.816652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.816652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.273700 (E_RNA) where: Base-Base interactions energy: -812.597 where: short stacking energy: -344.602 Base-Backbone interact. energy: -1.346 local terms energy: -336.330200 where: bonds (distance) C4'-P energy: -72.786 bonds (distance) P-C4' energy: -64.110 flat angles C4'-P-C4' energy: -75.730 flat angles P-C4'-P energy: -31.821 tors. eta vs tors. theta energy: -91.884 Dist. restrs. and SS energy: 7.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -1123.360582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.360582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.473341 (E_RNA) where: Base-Base interactions energy: -800.991 where: short stacking energy: -334.543 Base-Backbone interact. energy: 0.564 local terms energy: -327.047084 where: bonds (distance) C4'-P energy: -73.566 bonds (distance) P-C4' energy: -59.671 flat angles C4'-P-C4' energy: -60.690 flat angles P-C4'-P energy: -48.167 tors. eta vs tors. theta energy: -84.953 Dist. restrs. and SS energy: 4.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -1004.391016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.391016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.018559 (E_RNA) where: Base-Base interactions energy: -742.363 where: short stacking energy: -305.518 Base-Backbone interact. energy: -0.866 local terms energy: -272.788913 where: bonds (distance) C4'-P energy: -33.067 bonds (distance) P-C4' energy: -59.252 flat angles C4'-P-C4' energy: -69.980 flat angles P-C4'-P energy: -37.233 tors. eta vs tors. theta energy: -73.258 Dist. restrs. and SS energy: 11.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -1020.937686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.937686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.691125 (E_RNA) where: Base-Base interactions energy: -721.064 where: short stacking energy: -301.035 Base-Backbone interact. energy: 1.121 local terms energy: -306.747779 where: bonds (distance) C4'-P energy: -60.817 bonds (distance) P-C4' energy: -66.212 flat angles C4'-P-C4' energy: -65.572 flat angles P-C4'-P energy: -39.210 tors. eta vs tors. theta energy: -74.937 Dist. restrs. and SS energy: 5.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -932.808545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.808545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.277660 (E_RNA) where: Base-Base interactions energy: -655.860 where: short stacking energy: -254.929 Base-Backbone interact. energy: -2.049 local terms energy: -277.369045 where: bonds (distance) C4'-P energy: -33.790 bonds (distance) P-C4' energy: -66.381 flat angles C4'-P-C4' energy: -65.236 flat angles P-C4'-P energy: -41.507 tors. eta vs tors. theta energy: -70.456 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1361.802330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.802330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.600246 (E_RNA) where: Base-Base interactions energy: -973.216 where: short stacking energy: -396.283 Base-Backbone interact. energy: -1.841 local terms energy: -388.543329 where: bonds (distance) C4'-P energy: -67.748 bonds (distance) P-C4' energy: -80.557 flat angles C4'-P-C4' energy: -82.587 flat angles P-C4'-P energy: -53.992 tors. eta vs tors. theta energy: -103.659 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -1339.476929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.476929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.751602 (E_RNA) where: Base-Base interactions energy: -961.645 where: short stacking energy: -403.188 Base-Backbone interact. energy: -0.129 local terms energy: -378.977498 where: bonds (distance) C4'-P energy: -56.656 bonds (distance) P-C4' energy: -72.161 flat angles C4'-P-C4' energy: -92.240 flat angles P-C4'-P energy: -49.255 tors. eta vs tors. theta energy: -108.665 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -1310.160025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.160025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.480935 (E_RNA) where: Base-Base interactions energy: -912.067 where: short stacking energy: -390.743 Base-Backbone interact. energy: -2.580 local terms energy: -397.833904 where: bonds (distance) C4'-P energy: -80.388 bonds (distance) P-C4' energy: -66.423 flat angles C4'-P-C4' energy: -85.271 flat angles P-C4'-P energy: -52.867 tors. eta vs tors. theta energy: -112.885 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -1242.265170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.265170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.411767 (E_RNA) where: Base-Base interactions energy: -858.834 where: short stacking energy: -350.294 Base-Backbone interact. energy: -1.981 local terms energy: -382.597252 where: bonds (distance) C4'-P energy: -63.928 bonds (distance) P-C4' energy: -75.168 flat angles C4'-P-C4' energy: -82.238 flat angles P-C4'-P energy: -57.118 tors. eta vs tors. theta energy: -104.146 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -1187.967360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.967360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.399936 (E_RNA) where: Base-Base interactions energy: -822.951 where: short stacking energy: -320.382 Base-Backbone interact. energy: 0.051 local terms energy: -367.499946 where: bonds (distance) C4'-P energy: -74.904 bonds (distance) P-C4' energy: -71.905 flat angles C4'-P-C4' energy: -77.472 flat angles P-C4'-P energy: -52.180 tors. eta vs tors. theta energy: -91.039 Dist. restrs. and SS energy: 2.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -1189.791464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.791464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.628686 (E_RNA) where: Base-Base interactions energy: -834.178 where: short stacking energy: -355.221 Base-Backbone interact. energy: -2.234 local terms energy: -359.216814 where: bonds (distance) C4'-P energy: -67.446 bonds (distance) P-C4' energy: -67.681 flat angles C4'-P-C4' energy: -68.712 flat angles P-C4'-P energy: -57.732 tors. eta vs tors. theta energy: -97.646 Dist. restrs. and SS energy: 5.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -1105.700178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.700178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.502437 (E_RNA) where: Base-Base interactions energy: -760.689 where: short stacking energy: -323.017 Base-Backbone interact. energy: -0.975 local terms energy: -347.838512 where: bonds (distance) C4'-P energy: -68.492 bonds (distance) P-C4' energy: -61.579 flat angles C4'-P-C4' energy: -79.109 flat angles P-C4'-P energy: -51.487 tors. eta vs tors. theta energy: -87.170 Dist. restrs. and SS energy: 3.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -1011.580307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.580307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.591490 (E_RNA) where: Base-Base interactions energy: -698.782 where: short stacking energy: -285.295 Base-Backbone interact. energy: -1.634 local terms energy: -314.175108 where: bonds (distance) C4'-P energy: -55.241 bonds (distance) P-C4' energy: -64.904 flat angles C4'-P-C4' energy: -73.259 flat angles P-C4'-P energy: -42.934 tors. eta vs tors. theta energy: -77.837 Dist. restrs. and SS energy: 3.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -1001.363710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.363710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.133302 (E_RNA) where: Base-Base interactions energy: -702.914 where: short stacking energy: -279.554 Base-Backbone interact. energy: 0.275 local terms energy: -301.494052 where: bonds (distance) C4'-P energy: -60.947 bonds (distance) P-C4' energy: -53.270 flat angles C4'-P-C4' energy: -72.094 flat angles P-C4'-P energy: -47.174 tors. eta vs tors. theta energy: -68.009 Dist. restrs. and SS energy: 2.770 (S_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: 97 Temperature: 1.350000 Total energy: -953.400869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.400869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.160953 (E_RNA) where: Base-Base interactions energy: -692.614 where: short stacking energy: -277.733 Base-Backbone interact. energy: 0.103 local terms energy: -263.649671 where: bonds (distance) C4'-P energy: -58.460 bonds (distance) P-C4' energy: -52.488 flat angles C4'-P-C4' energy: -63.394 flat angles P-C4'-P energy: -32.661 tors. eta vs tors. theta energy: -56.647 Dist. restrs. and SS energy: 2.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1363.202568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.202568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.833400 (E_RNA) where: Base-Base interactions energy: -960.734 where: short stacking energy: -403.112 Base-Backbone interact. energy: -3.001 local terms energy: -401.098855 where: bonds (distance) C4'-P energy: -74.444 bonds (distance) P-C4' energy: -72.286 flat angles C4'-P-C4' energy: -85.658 flat angles P-C4'-P energy: -55.917 tors. eta vs tors. theta energy: -112.795 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1331.689665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.689665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.116203 (E_RNA) where: Base-Base interactions energy: -951.133 where: short stacking energy: -382.592 Base-Backbone interact. energy: -1.215 local terms energy: -379.768270 where: bonds (distance) C4'-P energy: -65.361 bonds (distance) P-C4' energy: -74.292 flat angles C4'-P-C4' energy: -84.710 flat angles P-C4'-P energy: -56.261 tors. eta vs tors. theta energy: -99.145 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -1280.949221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.949221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.905671 (E_RNA) where: Base-Base interactions energy: -900.669 where: short stacking energy: -365.857 Base-Backbone interact. energy: -0.991 local terms energy: -383.246352 where: bonds (distance) C4'-P energy: -79.392 bonds (distance) P-C4' energy: -71.631 flat angles C4'-P-C4' energy: -80.258 flat angles P-C4'-P energy: -46.810 tors. eta vs tors. theta energy: -105.157 Dist. restrs. and SS energy: 3.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -1233.439199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.439199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.642201 (E_RNA) where: Base-Base interactions energy: -856.930 where: short stacking energy: -356.013 Base-Backbone interact. energy: -0.513 local terms energy: -377.199768 where: bonds (distance) C4'-P energy: -76.335 bonds (distance) P-C4' energy: -72.963 flat angles C4'-P-C4' energy: -79.011 flat angles P-C4'-P energy: -45.690 tors. eta vs tors. theta energy: -103.200 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -1216.402922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.402922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.445388 (E_RNA) where: Base-Base interactions energy: -855.961 where: short stacking energy: -354.477 Base-Backbone interact. energy: -0.901 local terms energy: -365.583821 where: bonds (distance) C4'-P energy: -68.047 bonds (distance) P-C4' energy: -73.764 flat angles C4'-P-C4' energy: -72.526 flat angles P-C4'-P energy: -53.562 tors. eta vs tors. theta energy: -97.685 Dist. restrs. and SS energy: 6.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -1152.104194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.104194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.662110 (E_RNA) where: Base-Base interactions energy: -809.376 where: short stacking energy: -316.097 Base-Backbone interact. energy: -0.677 local terms energy: -344.609014 where: bonds (distance) C4'-P energy: -67.952 bonds (distance) P-C4' energy: -68.612 flat angles C4'-P-C4' energy: -76.016 flat angles P-C4'-P energy: -51.482 tors. eta vs tors. theta energy: -80.547 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -1095.507682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.507682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.251559 (E_RNA) where: Base-Base interactions energy: -772.888 where: short stacking energy: -321.107 Base-Backbone interact. energy: 0.929 local terms energy: -326.291909 where: bonds (distance) C4'-P energy: -57.956 bonds (distance) P-C4' energy: -74.920 flat angles C4'-P-C4' energy: -66.310 flat angles P-C4'-P energy: -52.342 tors. eta vs tors. theta energy: -74.764 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -1027.212108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.212108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.212406 (E_RNA) where: Base-Base interactions energy: -705.378 where: short stacking energy: -280.748 Base-Backbone interact. energy: -1.658 local terms energy: -322.176398 where: bonds (distance) C4'-P energy: -63.055 bonds (distance) P-C4' energy: -71.719 flat angles C4'-P-C4' energy: -75.730 flat angles P-C4'-P energy: -50.223 tors. eta vs tors. theta energy: -61.450 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -1032.392197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.392197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.286180 (E_RNA) where: Base-Base interactions energy: -723.750 where: short stacking energy: -284.862 Base-Backbone interact. energy: -1.017 local terms energy: -308.519423 where: bonds (distance) C4'-P energy: -63.217 bonds (distance) P-C4' energy: -62.098 flat angles C4'-P-C4' energy: -68.022 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -73.188 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -913.982970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.982970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.978993 (E_RNA) where: Base-Base interactions energy: -647.032 where: short stacking energy: -251.334 Base-Backbone interact. energy: 0.058 local terms energy: -278.004809 where: bonds (distance) C4'-P energy: -51.773 bonds (distance) P-C4' energy: -63.534 flat angles C4'-P-C4' energy: -65.630 flat angles P-C4'-P energy: -47.074 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 10.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1360.523271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.523271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.364163 (E_RNA) where: Base-Base interactions energy: -978.976 where: short stacking energy: -401.737 Base-Backbone interact. energy: -2.789 local terms energy: -379.598942 where: bonds (distance) C4'-P energy: -62.450 bonds (distance) P-C4' energy: -63.756 flat angles C4'-P-C4' energy: -80.981 flat angles P-C4'-P energy: -60.799 tors. eta vs tors. theta energy: -111.613 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1344.524184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.524184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.196263 (E_RNA) where: Base-Base interactions energy: -976.115 where: short stacking energy: -397.909 Base-Backbone interact. energy: -0.009 local terms energy: -371.073044 where: bonds (distance) C4'-P energy: -55.194 bonds (distance) P-C4' energy: -73.761 flat angles C4'-P-C4' energy: -94.607 flat angles P-C4'-P energy: -36.222 tors. eta vs tors. theta energy: -111.289 Dist. restrs. and SS energy: 2.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -1310.545867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.545867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.032321 (E_RNA) where: Base-Base interactions energy: -933.593 where: short stacking energy: -387.251 Base-Backbone interact. energy: 5.690 local terms energy: -384.129178 where: bonds (distance) C4'-P energy: -64.668 bonds (distance) P-C4' energy: -72.134 flat angles C4'-P-C4' energy: -87.453 flat angles P-C4'-P energy: -55.130 tors. eta vs tors. theta energy: -104.744 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -1249.361922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.361922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.143977 (E_RNA) where: Base-Base interactions energy: -887.282 where: short stacking energy: -354.346 Base-Backbone interact. energy: -0.672 local terms energy: -368.190185 where: bonds (distance) C4'-P energy: -74.457 bonds (distance) P-C4' energy: -68.567 flat angles C4'-P-C4' energy: -82.530 flat angles P-C4'-P energy: -48.782 tors. eta vs tors. theta energy: -93.854 Dist. restrs. and SS energy: 6.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -1201.360793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.360793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.978008 (E_RNA) where: Base-Base interactions energy: -853.878 where: short stacking energy: -339.032 Base-Backbone interact. energy: 0.294 local terms energy: -349.393713 where: bonds (distance) C4'-P energy: -82.531 bonds (distance) P-C4' energy: -55.120 flat angles C4'-P-C4' energy: -74.770 flat angles P-C4'-P energy: -48.470 tors. eta vs tors. theta energy: -88.503 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -1133.718096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.718096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.412743 (E_RNA) where: Base-Base interactions energy: -782.581 where: short stacking energy: -311.629 Base-Backbone interact. energy: -1.071 local terms energy: -351.760639 where: bonds (distance) C4'-P energy: -57.953 bonds (distance) P-C4' energy: -74.093 flat angles C4'-P-C4' energy: -77.486 flat angles P-C4'-P energy: -49.700 tors. eta vs tors. theta energy: -92.530 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -1063.925059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.925059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.041699 (E_RNA) where: Base-Base interactions energy: -726.472 where: short stacking energy: -300.843 Base-Backbone interact. energy: -1.429 local terms energy: -340.140468 where: bonds (distance) C4'-P energy: -59.915 bonds (distance) P-C4' energy: -58.324 flat angles C4'-P-C4' energy: -76.300 flat angles P-C4'-P energy: -57.446 tors. eta vs tors. theta energy: -88.155 Dist. restrs. and SS energy: 4.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -1025.422726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.422726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.080030 (E_RNA) where: Base-Base interactions energy: -722.586 where: short stacking energy: -292.393 Base-Backbone interact. energy: -0.918 local terms energy: -304.575954 where: bonds (distance) C4'-P energy: -60.549 bonds (distance) P-C4' energy: -60.786 flat angles C4'-P-C4' energy: -68.503 flat angles P-C4'-P energy: -43.964 tors. eta vs tors. theta energy: -70.774 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -981.866677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.866677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.440868 (E_RNA) where: Base-Base interactions energy: -693.468 where: short stacking energy: -267.869 Base-Backbone interact. energy: -2.344 local terms energy: -292.628824 where: bonds (distance) C4'-P energy: -58.539 bonds (distance) P-C4' energy: -63.140 flat angles C4'-P-C4' energy: -68.358 flat angles P-C4'-P energy: -34.957 tors. eta vs tors. theta energy: -67.634 Dist. restrs. and SS energy: 6.574 (S_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: 99 Temperature: 1.350000 Total energy: -977.626317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.626317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.873399 (E_RNA) where: Base-Base interactions energy: -702.543 where: short stacking energy: -261.745 Base-Backbone interact. energy: -0.257 local terms energy: -277.073522 where: bonds (distance) C4'-P energy: -64.425 bonds (distance) P-C4' energy: -41.752 flat angles C4'-P-C4' energy: -61.676 flat angles P-C4'-P energy: -49.573 tors. eta vs tors. theta energy: -59.647 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1363.044705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.044705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.344164 (E_RNA) where: Base-Base interactions energy: -967.196 where: short stacking energy: -400.464 Base-Backbone interact. energy: -1.452 local terms energy: -395.696345 where: bonds (distance) C4'-P energy: -77.255 bonds (distance) P-C4' energy: -76.152 flat angles C4'-P-C4' energy: -83.720 flat angles P-C4'-P energy: -51.544 tors. eta vs tors. theta energy: -107.025 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1317.672884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.672884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.710704 (E_RNA) where: Base-Base interactions energy: -921.657 where: short stacking energy: -367.187 Base-Backbone interact. energy: -2.988 local terms energy: -395.065341 where: bonds (distance) C4'-P energy: -81.255 bonds (distance) P-C4' energy: -68.761 flat angles C4'-P-C4' energy: -80.824 flat angles P-C4'-P energy: -58.913 tors. eta vs tors. theta energy: -105.312 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -1295.567288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.567288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.378774 (E_RNA) where: Base-Base interactions energy: -902.053 where: short stacking energy: -374.609 Base-Backbone interact. energy: -0.900 local terms energy: -393.425748 where: bonds (distance) C4'-P energy: -75.781 bonds (distance) P-C4' energy: -73.254 flat angles C4'-P-C4' energy: -79.722 flat angles P-C4'-P energy: -56.313 tors. eta vs tors. theta energy: -108.356 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -1240.113294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.113294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.224180 (E_RNA) where: Base-Base interactions energy: -877.163 where: short stacking energy: -385.914 Base-Backbone interact. energy: 0.516 local terms energy: -372.577093 where: bonds (distance) C4'-P energy: -71.007 bonds (distance) P-C4' energy: -72.691 flat angles C4'-P-C4' energy: -78.783 flat angles P-C4'-P energy: -46.763 tors. eta vs tors. theta energy: -103.333 Dist. restrs. and SS energy: 9.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -1162.194751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.194751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.959546 (E_RNA) where: Base-Base interactions energy: -834.833 where: short stacking energy: -326.971 Base-Backbone interact. energy: 2.403 local terms energy: -332.529537 where: bonds (distance) C4'-P energy: -69.369 bonds (distance) P-C4' energy: -67.650 flat angles C4'-P-C4' energy: -75.787 flat angles P-C4'-P energy: -36.080 tors. eta vs tors. theta energy: -83.643 Dist. restrs. and SS energy: 2.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -1140.289648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.289648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.184430 (E_RNA) where: Base-Base interactions energy: -806.707 where: short stacking energy: -345.888 Base-Backbone interact. energy: 4.246 local terms energy: -339.723459 where: bonds (distance) C4'-P energy: -59.956 bonds (distance) P-C4' energy: -62.242 flat angles C4'-P-C4' energy: -77.997 flat angles P-C4'-P energy: -53.079 tors. eta vs tors. theta energy: -86.450 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -1044.121882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.121882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.435137 (E_RNA) where: Base-Base interactions energy: -741.917 where: short stacking energy: -311.918 Base-Backbone interact. energy: -0.915 local terms energy: -304.602660 where: bonds (distance) C4'-P energy: -59.338 bonds (distance) P-C4' energy: -62.492 flat angles C4'-P-C4' energy: -71.188 flat angles P-C4'-P energy: -35.112 tors. eta vs tors. theta energy: -76.472 Dist. restrs. and SS energy: 3.313 (S_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: 100 Temperature: 1.250000 Total energy: -1024.755431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.755431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.101300 (E_RNA) where: Base-Base interactions energy: -728.535 where: short stacking energy: -301.343 Base-Backbone interact. energy: -2.142 local terms energy: -298.424465 where: bonds (distance) C4'-P energy: -43.621 bonds (distance) P-C4' energy: -71.519 flat angles C4'-P-C4' energy: -65.425 flat angles P-C4'-P energy: -45.031 tors. eta vs tors. theta energy: -72.829 Dist. restrs. and SS energy: 4.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -1006.107928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.107928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.497738 (E_RNA) where: Base-Base interactions energy: -716.306 where: short stacking energy: -283.375 Base-Backbone interact. energy: -1.133 local terms energy: -292.059346 where: bonds (distance) C4'-P energy: -60.684 bonds (distance) P-C4' energy: -53.246 flat angles C4'-P-C4' energy: -73.506 flat angles P-C4'-P energy: -34.387 tors. eta vs tors. theta energy: -70.236 Dist. restrs. and SS energy: 3.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -967.668906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.668906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.998029 (E_RNA) where: Base-Base interactions energy: -702.361 where: short stacking energy: -293.627 Base-Backbone interact. energy: -0.640 local terms energy: -266.996689 where: bonds (distance) C4'-P energy: -58.140 bonds (distance) P-C4' energy: -65.461 flat angles C4'-P-C4' energy: -47.502 flat angles P-C4'-P energy: -30.078 tors. eta vs tors. theta energy: -65.816 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1344.354102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.354102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.255402 (E_RNA) where: Base-Base interactions energy: -937.883 where: short stacking energy: -385.562 Base-Backbone interact. energy: 1.240 local terms energy: -409.612856 where: bonds (distance) C4'-P energy: -79.232 bonds (distance) P-C4' energy: -80.664 flat angles C4'-P-C4' energy: -80.640 flat angles P-C4'-P energy: -56.978 tors. eta vs tors. theta energy: -112.099 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -1314.000906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.000906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.672797 (E_RNA) where: Base-Base interactions energy: -930.025 where: short stacking energy: -364.221 Base-Backbone interact. energy: 0.322 local terms energy: -386.969486 where: bonds (distance) C4'-P energy: -71.307 bonds (distance) P-C4' energy: -80.504 flat angles C4'-P-C4' energy: -79.056 flat angles P-C4'-P energy: -49.161 tors. eta vs tors. theta energy: -106.941 Dist. restrs. and SS energy: 2.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -1285.828187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.828187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.500483 (E_RNA) where: Base-Base interactions energy: -911.410 where: short stacking energy: -383.151 Base-Backbone interact. energy: -2.134 local terms energy: -373.956220 where: bonds (distance) C4'-P energy: -63.983 bonds (distance) P-C4' energy: -68.489 flat angles C4'-P-C4' energy: -81.019 flat angles P-C4'-P energy: -52.025 tors. eta vs tors. theta energy: -108.440 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -1248.368610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.368610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.849858 (E_RNA) where: Base-Base interactions energy: -875.654 where: short stacking energy: -369.269 Base-Backbone interact. energy: -0.914 local terms energy: -378.281217 where: bonds (distance) C4'-P energy: -68.877 bonds (distance) P-C4' energy: -57.481 flat angles C4'-P-C4' energy: -86.088 flat angles P-C4'-P energy: -53.733 tors. eta vs tors. theta energy: -112.102 Dist. restrs. and SS energy: 6.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -1216.081046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.081046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.194175 (E_RNA) where: Base-Base interactions energy: -858.806 where: short stacking energy: -357.883 Base-Backbone interact. energy: -1.618 local terms energy: -356.770192 where: bonds (distance) C4'-P energy: -53.459 bonds (distance) P-C4' energy: -82.384 flat angles C4'-P-C4' energy: -86.156 flat angles P-C4'-P energy: -32.668 tors. eta vs tors. theta energy: -102.102 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -1129.256555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.256555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.383951 (E_RNA) where: Base-Base interactions energy: -788.723 where: short stacking energy: -315.499 Base-Backbone interact. energy: -0.043 local terms energy: -342.617649 where: bonds (distance) C4'-P energy: -70.179 bonds (distance) P-C4' energy: -74.332 flat angles C4'-P-C4' energy: -74.194 flat angles P-C4'-P energy: -40.415 tors. eta vs tors. theta energy: -83.498 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -1037.565102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.565102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.801123 (E_RNA) where: Base-Base interactions energy: -726.609 where: short stacking energy: -293.063 Base-Backbone interact. energy: -1.133 local terms energy: -316.059728 where: bonds (distance) C4'-P energy: -71.842 bonds (distance) P-C4' energy: -61.758 flat angles C4'-P-C4' energy: -64.961 flat angles P-C4'-P energy: -48.801 tors. eta vs tors. theta energy: -68.697 Dist. restrs. and SS energy: 6.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -1073.452717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.452717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.335888 (E_RNA) where: Base-Base interactions energy: -773.840 where: short stacking energy: -296.473 Base-Backbone interact. energy: 0.843 local terms energy: -306.338480 where: bonds (distance) C4'-P energy: -52.397 bonds (distance) P-C4' energy: -58.858 flat angles C4'-P-C4' energy: -71.939 flat angles P-C4'-P energy: -45.148 tors. eta vs tors. theta energy: -77.996 Dist. restrs. and SS energy: 5.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -990.693163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.693163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.354619 (E_RNA) where: Base-Base interactions energy: -699.378 where: short stacking energy: -279.169 Base-Backbone interact. energy: -0.975 local terms energy: -297.001596 where: bonds (distance) C4'-P energy: -66.283 bonds (distance) P-C4' energy: -54.366 flat angles C4'-P-C4' energy: -68.515 flat angles P-C4'-P energy: -39.634 tors. eta vs tors. theta energy: -68.204 Dist. restrs. and SS energy: 6.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -912.512359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.512359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.851095 (E_RNA) where: Base-Base interactions energy: -629.867 where: short stacking energy: -249.317 Base-Backbone interact. energy: -4.441 local terms energy: -300.542851 where: bonds (distance) C4'-P energy: -68.910 bonds (distance) P-C4' energy: -61.866 flat angles C4'-P-C4' energy: -65.286 flat angles P-C4'-P energy: -48.880 tors. eta vs tors. theta energy: -55.600 Dist. restrs. and SS energy: 22.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1356.545837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.545837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.895630 (E_RNA) where: Base-Base interactions energy: -951.821 where: short stacking energy: -388.585 Base-Backbone interact. energy: -0.796 local terms energy: -406.279142 where: bonds (distance) C4'-P energy: -85.427 bonds (distance) P-C4' energy: -79.976 flat angles C4'-P-C4' energy: -86.579 flat angles P-C4'-P energy: -48.615 tors. eta vs tors. theta energy: -105.683 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1336.321417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.321417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.858829 (E_RNA) where: Base-Base interactions energy: -955.186 where: short stacking energy: -382.258 Base-Backbone interact. energy: -1.866 local terms energy: -380.807165 where: bonds (distance) C4'-P energy: -81.150 bonds (distance) P-C4' energy: -73.977 flat angles C4'-P-C4' energy: -77.558 flat angles P-C4'-P energy: -47.313 tors. eta vs tors. theta energy: -100.810 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -1290.901846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.901846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.651969 (E_RNA) where: Base-Base interactions energy: -899.964 where: short stacking energy: -371.218 Base-Backbone interact. energy: -1.788 local terms energy: -391.900370 where: bonds (distance) C4'-P energy: -72.439 bonds (distance) P-C4' energy: -75.642 flat angles C4'-P-C4' energy: -85.402 flat angles P-C4'-P energy: -50.599 tors. eta vs tors. theta energy: -107.817 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -1233.188243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.188243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.289039 (E_RNA) where: Base-Base interactions energy: -870.221 where: short stacking energy: -366.991 Base-Backbone interact. energy: -1.466 local terms energy: -368.601745 where: bonds (distance) C4'-P energy: -62.173 bonds (distance) P-C4' energy: -76.675 flat angles C4'-P-C4' energy: -76.716 flat angles P-C4'-P energy: -54.529 tors. eta vs tors. theta energy: -98.509 Dist. restrs. and SS energy: 7.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -1200.896213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.896213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.603406 (E_RNA) where: Base-Base interactions energy: -835.966 where: short stacking energy: -362.214 Base-Backbone interact. energy: -1.333 local terms energy: -365.304684 where: bonds (distance) C4'-P energy: -63.996 bonds (distance) P-C4' energy: -69.178 flat angles C4'-P-C4' energy: -76.053 flat angles P-C4'-P energy: -59.711 tors. eta vs tors. theta energy: -96.366 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -1149.035245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.035245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.625759 (E_RNA) where: Base-Base interactions energy: -809.461 where: short stacking energy: -339.008 Base-Backbone interact. energy: -0.419 local terms energy: -340.745938 where: bonds (distance) C4'-P energy: -53.259 bonds (distance) P-C4' energy: -72.778 flat angles C4'-P-C4' energy: -78.558 flat angles P-C4'-P energy: -50.428 tors. eta vs tors. theta energy: -85.723 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -1029.603481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.603481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.995543 (E_RNA) where: Base-Base interactions energy: -727.937 where: short stacking energy: -295.570 Base-Backbone interact. energy: -1.601 local terms energy: -302.457455 where: bonds (distance) C4'-P energy: -61.378 bonds (distance) P-C4' energy: -61.870 flat angles C4'-P-C4' energy: -67.919 flat angles P-C4'-P energy: -43.096 tors. eta vs tors. theta energy: -68.195 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -1078.229474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.229474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.831313 (E_RNA) where: Base-Base interactions energy: -771.118 where: short stacking energy: -313.759 Base-Backbone interact. energy: -1.945 local terms energy: -313.767546 where: bonds (distance) C4'-P energy: -54.501 bonds (distance) P-C4' energy: -57.011 flat angles C4'-P-C4' energy: -73.539 flat angles P-C4'-P energy: -46.833 tors. eta vs tors. theta energy: -81.884 Dist. restrs. and SS energy: 8.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -990.342924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.342924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.563597 (E_RNA) where: Base-Base interactions energy: -698.413 where: short stacking energy: -260.808 Base-Backbone interact. energy: 0.845 local terms energy: -294.994929 where: bonds (distance) C4'-P energy: -63.313 bonds (distance) P-C4' energy: -62.404 flat angles C4'-P-C4' energy: -77.647 flat angles P-C4'-P energy: -33.362 tors. eta vs tors. theta energy: -58.270 Dist. restrs. and SS energy: 2.221 (S_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: 102 Temperature: 1.350000 Total energy: -957.536948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.536948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.506383 (E_RNA) where: Base-Base interactions energy: -691.385 where: short stacking energy: -283.275 Base-Backbone interact. energy: 6.251 local terms energy: -282.372148 where: bonds (distance) C4'-P energy: -42.187 bonds (distance) P-C4' energy: -69.837 flat angles C4'-P-C4' energy: -68.440 flat angles P-C4'-P energy: -41.144 tors. eta vs tors. theta energy: -60.764 Dist. restrs. and SS energy: 9.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1351.264438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.264438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.741968 (E_RNA) where: Base-Base interactions energy: -965.775 where: short stacking energy: -392.433 Base-Backbone interact. energy: -1.527 local terms energy: -385.440183 where: bonds (distance) C4'-P energy: -67.852 bonds (distance) P-C4' energy: -75.227 flat angles C4'-P-C4' energy: -82.743 flat angles P-C4'-P energy: -52.426 tors. eta vs tors. theta energy: -107.192 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1334.705631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.705631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.587377 (E_RNA) where: Base-Base interactions energy: -938.545 where: short stacking energy: -379.079 Base-Backbone interact. energy: -0.675 local terms energy: -397.368033 where: bonds (distance) C4'-P energy: -74.541 bonds (distance) P-C4' energy: -83.333 flat angles C4'-P-C4' energy: -92.381 flat angles P-C4'-P energy: -48.197 tors. eta vs tors. theta energy: -98.916 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -1304.040914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.040914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.994142 (E_RNA) where: Base-Base interactions energy: -920.115 where: short stacking energy: -378.841 Base-Backbone interact. energy: -0.310 local terms energy: -385.568665 where: bonds (distance) C4'-P energy: -73.884 bonds (distance) P-C4' energy: -69.516 flat angles C4'-P-C4' energy: -86.911 flat angles P-C4'-P energy: -49.023 tors. eta vs tors. theta energy: -106.235 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -1225.371254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.371254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.852821 (E_RNA) where: Base-Base interactions energy: -880.777 where: short stacking energy: -370.592 Base-Backbone interact. energy: -2.574 local terms energy: -348.501449 where: bonds (distance) C4'-P energy: -46.782 bonds (distance) P-C4' energy: -68.107 flat angles C4'-P-C4' energy: -81.340 flat angles P-C4'-P energy: -53.457 tors. eta vs tors. theta energy: -98.815 Dist. restrs. and SS energy: 6.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -1221.685222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.685222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.925201 (E_RNA) where: Base-Base interactions energy: -876.745 where: short stacking energy: -354.200 Base-Backbone interact. energy: 1.830 local terms energy: -348.009926 where: bonds (distance) C4'-P energy: -54.425 bonds (distance) P-C4' energy: -71.190 flat angles C4'-P-C4' energy: -72.076 flat angles P-C4'-P energy: -48.330 tors. eta vs tors. theta energy: -101.988 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -1086.700486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.700486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.537254 (E_RNA) where: Base-Base interactions energy: -764.969 where: short stacking energy: -314.491 Base-Backbone interact. energy: -0.287 local terms energy: -322.281550 where: bonds (distance) C4'-P energy: -66.929 bonds (distance) P-C4' energy: -65.987 flat angles C4'-P-C4' energy: -64.996 flat angles P-C4'-P energy: -41.188 tors. eta vs tors. theta energy: -83.183 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -1120.346043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.346043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.739997 (E_RNA) where: Base-Base interactions energy: -807.933 where: short stacking energy: -330.163 Base-Backbone interact. energy: 2.475 local terms energy: -317.282041 where: bonds (distance) C4'-P energy: -54.733 bonds (distance) P-C4' energy: -63.657 flat angles C4'-P-C4' energy: -61.879 flat angles P-C4'-P energy: -44.977 tors. eta vs tors. theta energy: -92.035 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -1048.799921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.799921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.362020 (E_RNA) where: Base-Base interactions energy: -754.278 where: short stacking energy: -290.754 Base-Backbone interact. energy: -1.042 local terms energy: -296.042128 where: bonds (distance) C4'-P energy: -64.742 bonds (distance) P-C4' energy: -45.009 flat angles C4'-P-C4' energy: -67.193 flat angles P-C4'-P energy: -46.105 tors. eta vs tors. theta energy: -72.993 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -995.869517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.869517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.916326 (E_RNA) where: Base-Base interactions energy: -697.767 where: short stacking energy: -277.921 Base-Backbone interact. energy: -0.705 local terms energy: -307.443863 where: bonds (distance) C4'-P energy: -50.615 bonds (distance) P-C4' energy: -73.935 flat angles C4'-P-C4' energy: -69.998 flat angles P-C4'-P energy: -44.610 tors. eta vs tors. theta energy: -68.286 Dist. restrs. and SS energy: 10.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -1029.422414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.422414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.275046 (E_RNA) where: Base-Base interactions energy: -734.815 where: short stacking energy: -298.147 Base-Backbone interact. energy: -3.039 local terms energy: -294.421005 where: bonds (distance) C4'-P energy: -57.225 bonds (distance) P-C4' energy: -46.049 flat angles C4'-P-C4' energy: -73.644 flat angles P-C4'-P energy: -44.507 tors. eta vs tors. theta energy: -72.996 Dist. restrs. and SS energy: 2.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1362.713205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.713205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.762225 (E_RNA) where: Base-Base interactions energy: -970.988 where: short stacking energy: -402.931 Base-Backbone interact. energy: -0.812 local terms energy: -391.961977 where: bonds (distance) C4'-P energy: -75.812 bonds (distance) P-C4' energy: -77.767 flat angles C4'-P-C4' energy: -83.737 flat angles P-C4'-P energy: -49.882 tors. eta vs tors. theta energy: -104.764 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1323.603399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.603399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.284697 (E_RNA) where: Base-Base interactions energy: -951.091 where: short stacking energy: -387.986 Base-Backbone interact. energy: -3.070 local terms energy: -371.123722 where: bonds (distance) C4'-P energy: -62.249 bonds (distance) P-C4' energy: -63.451 flat angles C4'-P-C4' energy: -86.451 flat angles P-C4'-P energy: -55.307 tors. eta vs tors. theta energy: -103.666 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -1289.316524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.316524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.524171 (E_RNA) where: Base-Base interactions energy: -901.573 where: short stacking energy: -372.711 Base-Backbone interact. energy: -1.065 local terms energy: -388.886039 where: bonds (distance) C4'-P energy: -71.020 bonds (distance) P-C4' energy: -74.933 flat angles C4'-P-C4' energy: -81.060 flat angles P-C4'-P energy: -56.803 tors. eta vs tors. theta energy: -105.070 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -1235.243932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.243932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.728984 (E_RNA) where: Base-Base interactions energy: -878.070 where: short stacking energy: -388.880 Base-Backbone interact. energy: -1.753 local terms energy: -360.905822 where: bonds (distance) C4'-P energy: -65.715 bonds (distance) P-C4' energy: -59.930 flat angles C4'-P-C4' energy: -80.120 flat angles P-C4'-P energy: -45.852 tors. eta vs tors. theta energy: -109.289 Dist. restrs. and SS energy: 5.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -1200.240317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.240317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.887381 (E_RNA) where: Base-Base interactions energy: -836.512 where: short stacking energy: -346.728 Base-Backbone interact. energy: 0.693 local terms energy: -365.068213 where: bonds (distance) C4'-P energy: -58.493 bonds (distance) P-C4' energy: -75.500 flat angles C4'-P-C4' energy: -82.071 flat angles P-C4'-P energy: -54.588 tors. eta vs tors. theta energy: -94.416 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -1099.558281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.558281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.444663 (E_RNA) where: Base-Base interactions energy: -761.261 where: short stacking energy: -307.333 Base-Backbone interact. energy: -1.560 local terms energy: -338.623231 where: bonds (distance) C4'-P energy: -71.891 bonds (distance) P-C4' energy: -75.546 flat angles C4'-P-C4' energy: -72.361 flat angles P-C4'-P energy: -49.250 tors. eta vs tors. theta energy: -69.576 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -1089.775199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.775199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.107093 (E_RNA) where: Base-Base interactions energy: -759.657 where: short stacking energy: -297.728 Base-Backbone interact. energy: -1.505 local terms energy: -330.944671 where: bonds (distance) C4'-P energy: -68.975 bonds (distance) P-C4' energy: -63.458 flat angles C4'-P-C4' energy: -67.110 flat angles P-C4'-P energy: -50.241 tors. eta vs tors. theta energy: -81.161 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -1040.080458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.080458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.327107 (E_RNA) where: Base-Base interactions energy: -748.799 where: short stacking energy: -294.944 Base-Backbone interact. energy: 2.112 local terms energy: -300.640327 where: bonds (distance) C4'-P energy: -54.282 bonds (distance) P-C4' energy: -61.433 flat angles C4'-P-C4' energy: -59.331 flat angles P-C4'-P energy: -49.134 tors. eta vs tors. theta energy: -76.461 Dist. restrs. and SS energy: 7.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -975.664689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.664689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.040930 (E_RNA) where: Base-Base interactions energy: -705.808 where: short stacking energy: -276.219 Base-Backbone interact. energy: -1.292 local terms energy: -272.940323 where: bonds (distance) C4'-P energy: -61.338 bonds (distance) P-C4' energy: -58.631 flat angles C4'-P-C4' energy: -51.389 flat angles P-C4'-P energy: -34.258 tors. eta vs tors. theta energy: -67.324 Dist. restrs. and SS energy: 4.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -961.282440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.282440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.767074 (E_RNA) where: Base-Base interactions energy: -670.823 where: short stacking energy: -275.392 Base-Backbone interact. energy: -0.350 local terms energy: -292.593760 where: bonds (distance) C4'-P energy: -53.276 bonds (distance) P-C4' energy: -65.882 flat angles C4'-P-C4' energy: -61.886 flat angles P-C4'-P energy: -36.148 tors. eta vs tors. theta energy: -75.403 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1351.305752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.305752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.713402 (E_RNA) where: Base-Base interactions energy: -952.940 where: short stacking energy: -383.223 Base-Backbone interact. energy: -0.428 local terms energy: -399.345386 where: bonds (distance) C4'-P energy: -61.840 bonds (distance) P-C4' energy: -83.450 flat angles C4'-P-C4' energy: -85.937 flat angles P-C4'-P energy: -60.503 tors. eta vs tors. theta energy: -107.616 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1346.311914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.311914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.355639 (E_RNA) where: Base-Base interactions energy: -945.814 where: short stacking energy: -382.597 Base-Backbone interact. energy: -2.743 local terms energy: -399.799260 where: bonds (distance) C4'-P energy: -78.327 bonds (distance) P-C4' energy: -78.246 flat angles C4'-P-C4' energy: -85.704 flat angles P-C4'-P energy: -53.564 tors. eta vs tors. theta energy: -103.958 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -1275.712481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.712481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.199901 (E_RNA) where: Base-Base interactions energy: -900.403 where: short stacking energy: -377.355 Base-Backbone interact. energy: -0.346 local terms energy: -375.450583 where: bonds (distance) C4'-P energy: -65.598 bonds (distance) P-C4' energy: -72.140 flat angles C4'-P-C4' energy: -85.078 flat angles P-C4'-P energy: -52.176 tors. eta vs tors. theta energy: -100.458 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -1223.667156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.667156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.428328 (E_RNA) where: Base-Base interactions energy: -876.085 where: short stacking energy: -367.924 Base-Backbone interact. energy: 2.830 local terms energy: -358.173352 where: bonds (distance) C4'-P energy: -56.286 bonds (distance) P-C4' energy: -62.581 flat angles C4'-P-C4' energy: -76.986 flat angles P-C4'-P energy: -51.624 tors. eta vs tors. theta energy: -110.698 Dist. restrs. and SS energy: 7.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -1199.291034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.291034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.853779 (E_RNA) where: Base-Base interactions energy: -844.888 where: short stacking energy: -352.969 Base-Backbone interact. energy: -1.554 local terms energy: -354.411829 where: bonds (distance) C4'-P energy: -63.367 bonds (distance) P-C4' energy: -67.613 flat angles C4'-P-C4' energy: -73.228 flat angles P-C4'-P energy: -56.321 tors. eta vs tors. theta energy: -93.882 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -1115.723005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.723005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.003826 (E_RNA) where: Base-Base interactions energy: -790.968 where: short stacking energy: -318.618 Base-Backbone interact. energy: -0.061 local terms energy: -326.974832 where: bonds (distance) C4'-P energy: -64.447 bonds (distance) P-C4' energy: -69.433 flat angles C4'-P-C4' energy: -72.902 flat angles P-C4'-P energy: -44.030 tors. eta vs tors. theta energy: -76.163 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -1056.441160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.441160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.912200 (E_RNA) where: Base-Base interactions energy: -753.575 where: short stacking energy: -315.942 Base-Backbone interact. energy: -0.530 local terms energy: -303.806797 where: bonds (distance) C4'-P energy: -54.942 bonds (distance) P-C4' energy: -64.155 flat angles C4'-P-C4' energy: -67.073 flat angles P-C4'-P energy: -50.440 tors. eta vs tors. theta energy: -67.198 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -1092.543903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.543903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.712969 (E_RNA) where: Base-Base interactions energy: -777.001 where: short stacking energy: -322.228 Base-Backbone interact. energy: -2.654 local terms energy: -315.058696 where: bonds (distance) C4'-P energy: -50.267 bonds (distance) P-C4' energy: -65.051 flat angles C4'-P-C4' energy: -72.870 flat angles P-C4'-P energy: -39.997 tors. eta vs tors. theta energy: -86.874 Dist. restrs. and SS energy: 2.169 (S_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: 105 Temperature: 1.300000 Total energy: -968.635758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.635758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.013120 (E_RNA) where: Base-Base interactions energy: -683.876 where: short stacking energy: -273.707 Base-Backbone interact. energy: -1.327 local terms energy: -292.810332 where: bonds (distance) C4'-P energy: -57.444 bonds (distance) P-C4' energy: -68.806 flat angles C4'-P-C4' energy: -64.257 flat angles P-C4'-P energy: -40.846 tors. eta vs tors. theta energy: -61.457 Dist. restrs. and SS energy: 9.377 (S_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: 105 Temperature: 1.350000 Total energy: -923.784541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.784541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.155529 (E_RNA) where: Base-Base interactions energy: -651.433 where: short stacking energy: -268.783 Base-Backbone interact. energy: -3.548 local terms energy: -276.174062 where: bonds (distance) C4'-P energy: -53.314 bonds (distance) P-C4' energy: -53.403 flat angles C4'-P-C4' energy: -60.814 flat angles P-C4'-P energy: -45.274 tors. eta vs tors. theta energy: -63.370 Dist. restrs. and SS energy: 7.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1356.779989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.779989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.531125 (E_RNA) where: Base-Base interactions energy: -957.197 where: short stacking energy: -408.116 Base-Backbone interact. energy: -1.904 local terms energy: -399.431017 where: bonds (distance) C4'-P energy: -72.935 bonds (distance) P-C4' energy: -73.104 flat angles C4'-P-C4' energy: -85.186 flat angles P-C4'-P energy: -55.218 tors. eta vs tors. theta energy: -112.988 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1351.417180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.417180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.294072 (E_RNA) where: Base-Base interactions energy: -956.278 where: short stacking energy: -382.137 Base-Backbone interact. energy: 2.387 local terms energy: -399.402148 where: bonds (distance) C4'-P energy: -80.393 bonds (distance) P-C4' energy: -79.530 flat angles C4'-P-C4' energy: -82.310 flat angles P-C4'-P energy: -52.949 tors. eta vs tors. theta energy: -104.220 Dist. restrs. and SS energy: 1.877 (S_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: 106 Temperature: 1.000000 Total energy: -1265.780600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.780600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.684381 (E_RNA) where: Base-Base interactions energy: -902.078 where: short stacking energy: -397.746 Base-Backbone interact. energy: -1.072 local terms energy: -373.534667 where: bonds (distance) C4'-P energy: -71.942 bonds (distance) P-C4' energy: -68.876 flat angles C4'-P-C4' energy: -80.208 flat angles P-C4'-P energy: -48.864 tors. eta vs tors. theta energy: -103.646 Dist. restrs. and SS energy: 10.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -1240.089928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.089928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.654196 (E_RNA) where: Base-Base interactions energy: -880.294 where: short stacking energy: -346.296 Base-Backbone interact. energy: -1.920 local terms energy: -359.439675 where: bonds (distance) C4'-P energy: -67.811 bonds (distance) P-C4' energy: -63.479 flat angles C4'-P-C4' energy: -82.755 flat angles P-C4'-P energy: -50.340 tors. eta vs tors. theta energy: -95.054 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -1188.750474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.750474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.066068 (E_RNA) where: Base-Base interactions energy: -844.637 where: short stacking energy: -352.619 Base-Backbone interact. energy: -0.187 local terms energy: -345.241980 where: bonds (distance) C4'-P energy: -55.597 bonds (distance) P-C4' energy: -66.498 flat angles C4'-P-C4' energy: -76.137 flat angles P-C4'-P energy: -51.820 tors. eta vs tors. theta energy: -95.190 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -1176.193472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.193472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.253131 (E_RNA) where: Base-Base interactions energy: -824.355 where: short stacking energy: -347.673 Base-Backbone interact. energy: -1.787 local terms energy: -353.110667 where: bonds (distance) C4'-P energy: -59.672 bonds (distance) P-C4' energy: -77.481 flat angles C4'-P-C4' energy: -82.019 flat angles P-C4'-P energy: -42.576 tors. eta vs tors. theta energy: -91.362 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -1095.944250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.944250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.238169 (E_RNA) where: Base-Base interactions energy: -764.961 where: short stacking energy: -300.851 Base-Backbone interact. energy: -1.509 local terms energy: -332.767836 where: bonds (distance) C4'-P energy: -60.123 bonds (distance) P-C4' energy: -69.427 flat angles C4'-P-C4' energy: -73.817 flat angles P-C4'-P energy: -47.907 tors. eta vs tors. theta energy: -81.494 Dist. restrs. and SS energy: 3.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -1055.142893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.142893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.250246 (E_RNA) where: Base-Base interactions energy: -753.989 where: short stacking energy: -299.115 Base-Backbone interact. energy: 2.294 local terms energy: -306.554358 where: bonds (distance) C4'-P energy: -63.813 bonds (distance) P-C4' energy: -51.123 flat angles C4'-P-C4' energy: -77.882 flat angles P-C4'-P energy: -47.960 tors. eta vs tors. theta energy: -65.776 Dist. restrs. and SS energy: 3.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -998.716495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.716495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.974014 (E_RNA) where: Base-Base interactions energy: -705.375 where: short stacking energy: -292.818 Base-Backbone interact. energy: 3.571 local terms energy: -300.170213 where: bonds (distance) C4'-P energy: -64.669 bonds (distance) P-C4' energy: -61.724 flat angles C4'-P-C4' energy: -65.936 flat angles P-C4'-P energy: -36.883 tors. eta vs tors. theta energy: -70.958 Dist. restrs. and SS energy: 3.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -921.908286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.908286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.292030 (E_RNA) where: Base-Base interactions energy: -672.527 where: short stacking energy: -257.186 Base-Backbone interact. energy: 1.922 local terms energy: -257.687108 where: bonds (distance) C4'-P energy: -52.577 bonds (distance) P-C4' energy: -60.443 flat angles C4'-P-C4' energy: -60.323 flat angles P-C4'-P energy: -38.693 tors. eta vs tors. theta energy: -45.651 Dist. restrs. and SS energy: 6.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1369.096048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.096048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.275186 (E_RNA) where: Base-Base interactions energy: -968.737 where: short stacking energy: -399.899 Base-Backbone interact. energy: -2.031 local terms energy: -399.507634 where: bonds (distance) C4'-P energy: -71.045 bonds (distance) P-C4' energy: -84.224 flat angles C4'-P-C4' energy: -81.209 flat angles P-C4'-P energy: -52.953 tors. eta vs tors. theta energy: -110.076 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1325.615378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.615378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.197631 (E_RNA) where: Base-Base interactions energy: -933.902 where: short stacking energy: -385.276 Base-Backbone interact. energy: 1.282 local terms energy: -396.577842 where: bonds (distance) C4'-P energy: -76.254 bonds (distance) P-C4' energy: -75.508 flat angles C4'-P-C4' energy: -78.070 flat angles P-C4'-P energy: -59.853 tors. eta vs tors. theta energy: -106.893 Dist. restrs. and SS energy: 3.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -1263.477839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.477839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.076340 (E_RNA) where: Base-Base interactions energy: -875.010 where: short stacking energy: -371.069 Base-Backbone interact. energy: -1.618 local terms energy: -394.447902 where: bonds (distance) C4'-P energy: -68.893 bonds (distance) P-C4' energy: -80.242 flat angles C4'-P-C4' energy: -85.676 flat angles P-C4'-P energy: -47.223 tors. eta vs tors. theta energy: -112.414 Dist. restrs. and SS energy: 7.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -1257.279444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.279444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.774397 (E_RNA) where: Base-Base interactions energy: -877.489 where: short stacking energy: -351.319 Base-Backbone interact. energy: -1.631 local terms energy: -378.654741 where: bonds (distance) C4'-P energy: -76.409 bonds (distance) P-C4' energy: -72.122 flat angles C4'-P-C4' energy: -88.538 flat angles P-C4'-P energy: -50.644 tors. eta vs tors. theta energy: -90.941 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -1201.587888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.587888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.746458 (E_RNA) where: Base-Base interactions energy: -850.728 where: short stacking energy: -346.876 Base-Backbone interact. energy: 2.193 local terms energy: -355.211355 where: bonds (distance) C4'-P energy: -61.809 bonds (distance) P-C4' energy: -63.639 flat angles C4'-P-C4' energy: -79.677 flat angles P-C4'-P energy: -54.158 tors. eta vs tors. theta energy: -95.929 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -1115.868084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.868084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.226883 (E_RNA) where: Base-Base interactions energy: -803.707 where: short stacking energy: -325.679 Base-Backbone interact. energy: -3.036 local terms energy: -313.483605 where: bonds (distance) C4'-P energy: -57.310 bonds (distance) P-C4' energy: -60.250 flat angles C4'-P-C4' energy: -70.694 flat angles P-C4'-P energy: -54.780 tors. eta vs tors. theta energy: -70.449 Dist. restrs. and SS energy: 4.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -1114.100863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.100863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.122194 (E_RNA) where: Base-Base interactions energy: -797.554 where: short stacking energy: -327.301 Base-Backbone interact. energy: -0.852 local terms energy: -317.717143 where: bonds (distance) C4'-P energy: -67.500 bonds (distance) P-C4' energy: -58.235 flat angles C4'-P-C4' energy: -62.750 flat angles P-C4'-P energy: -40.994 tors. eta vs tors. theta energy: -88.237 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -1067.434390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.434390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.206188 (E_RNA) where: Base-Base interactions energy: -748.645 where: short stacking energy: -315.699 Base-Backbone interact. energy: 0.342 local terms energy: -323.903297 where: bonds (distance) C4'-P energy: -69.360 bonds (distance) P-C4' energy: -61.318 flat angles C4'-P-C4' energy: -73.064 flat angles P-C4'-P energy: -48.161 tors. eta vs tors. theta energy: -71.999 Dist. restrs. and SS energy: 4.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -1023.329624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.329624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.108108 (E_RNA) where: Base-Base interactions energy: -702.877 where: short stacking energy: -277.938 Base-Backbone interact. energy: -0.700 local terms energy: -324.531727 where: bonds (distance) C4'-P energy: -67.058 bonds (distance) P-C4' energy: -60.824 flat angles C4'-P-C4' energy: -75.420 flat angles P-C4'-P energy: -46.676 tors. eta vs tors. theta energy: -74.553 Dist. restrs. and SS energy: 4.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -976.506117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.506117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.346748 (E_RNA) where: Base-Base interactions energy: -700.485 where: short stacking energy: -273.755 Base-Backbone interact. energy: -1.672 local terms energy: -276.189812 where: bonds (distance) C4'-P energy: -41.630 bonds (distance) P-C4' energy: -64.392 flat angles C4'-P-C4' energy: -61.422 flat angles P-C4'-P energy: -51.039 tors. eta vs tors. theta energy: -57.707 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1364.944533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.944533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.676758 (E_RNA) where: Base-Base interactions energy: -962.442 where: short stacking energy: -413.679 Base-Backbone interact. energy: 1.705 local terms energy: -405.940234 where: bonds (distance) C4'-P energy: -78.080 bonds (distance) P-C4' energy: -73.983 flat angles C4'-P-C4' energy: -83.322 flat angles P-C4'-P energy: -59.707 tors. eta vs tors. theta energy: -110.847 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1358.027787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.027787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.905999 (E_RNA) where: Base-Base interactions energy: -951.804 where: short stacking energy: -411.516 Base-Backbone interact. energy: -0.826 local terms energy: -406.275827 where: bonds (distance) C4'-P energy: -75.517 bonds (distance) P-C4' energy: -71.685 flat angles C4'-P-C4' energy: -83.421 flat angles P-C4'-P energy: -56.076 tors. eta vs tors. theta energy: -119.576 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -1305.676110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.676110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.374761 (E_RNA) where: Base-Base interactions energy: -928.853 where: short stacking energy: -391.338 Base-Backbone interact. energy: -1.078 local terms energy: -377.443402 where: bonds (distance) C4'-P energy: -62.598 bonds (distance) P-C4' energy: -70.205 flat angles C4'-P-C4' energy: -87.766 flat angles P-C4'-P energy: -51.716 tors. eta vs tors. theta energy: -105.159 Dist. restrs. and SS energy: 1.699 (S_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: 108 Temperature: 1.050000 Total energy: -1246.003892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.003892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.323856 (E_RNA) where: Base-Base interactions energy: -890.930 where: short stacking energy: -378.504 Base-Backbone interact. energy: -1.378 local terms energy: -360.015846 where: bonds (distance) C4'-P energy: -69.165 bonds (distance) P-C4' energy: -68.908 flat angles C4'-P-C4' energy: -79.567 flat angles P-C4'-P energy: -45.983 tors. eta vs tors. theta energy: -96.393 Dist. restrs. and SS energy: 6.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -1137.700430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.700430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.471240 (E_RNA) where: Base-Base interactions energy: -805.271 where: short stacking energy: -334.874 Base-Backbone interact. energy: 0.830 local terms energy: -338.030160 where: bonds (distance) C4'-P energy: -73.991 bonds (distance) P-C4' energy: -57.012 flat angles C4'-P-C4' energy: -73.497 flat angles P-C4'-P energy: -57.748 tors. eta vs tors. theta energy: -75.782 Dist. restrs. and SS energy: 4.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -1190.691098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.691098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.874284 (E_RNA) where: Base-Base interactions energy: -850.727 where: short stacking energy: -339.763 Base-Backbone interact. energy: -1.447 local terms energy: -339.700129 where: bonds (distance) C4'-P energy: -70.697 bonds (distance) P-C4' energy: -66.606 flat angles C4'-P-C4' energy: -73.437 flat angles P-C4'-P energy: -36.416 tors. eta vs tors. theta energy: -92.544 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -1079.263299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.263299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.189189 (E_RNA) where: Base-Base interactions energy: -750.933 where: short stacking energy: -300.014 Base-Backbone interact. energy: -0.715 local terms energy: -332.541381 where: bonds (distance) C4'-P energy: -62.805 bonds (distance) P-C4' energy: -63.490 flat angles C4'-P-C4' energy: -77.327 flat angles P-C4'-P energy: -54.179 tors. eta vs tors. theta energy: -74.740 Dist. restrs. and SS energy: 4.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -1048.985850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.985850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.213063 (E_RNA) where: Base-Base interactions energy: -729.518 where: short stacking energy: -309.674 Base-Backbone interact. energy: 0.248 local terms energy: -330.943033 where: bonds (distance) C4'-P energy: -54.805 bonds (distance) P-C4' energy: -70.760 flat angles C4'-P-C4' energy: -65.571 flat angles P-C4'-P energy: -52.317 tors. eta vs tors. theta energy: -87.490 Dist. restrs. and SS energy: 11.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -995.031922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.031922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.989228 (E_RNA) where: Base-Base interactions energy: -698.303 where: short stacking energy: -288.494 Base-Backbone interact. energy: -1.614 local terms energy: -298.072611 where: bonds (distance) C4'-P energy: -47.069 bonds (distance) P-C4' energy: -68.227 flat angles C4'-P-C4' energy: -66.562 flat angles P-C4'-P energy: -40.458 tors. eta vs tors. theta energy: -75.756 Dist. restrs. and SS energy: 2.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -920.811570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.811570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.489039 (E_RNA) where: Base-Base interactions energy: -666.377 where: short stacking energy: -273.804 Base-Backbone interact. energy: -0.404 local terms energy: -263.707707 where: bonds (distance) C4'-P energy: -61.326 bonds (distance) P-C4' energy: -55.652 flat angles C4'-P-C4' energy: -49.326 flat angles P-C4'-P energy: -37.949 tors. eta vs tors. theta energy: -59.454 Dist. restrs. and SS energy: 9.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1339.368294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.368294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.161754 (E_RNA) where: Base-Base interactions energy: -946.401 where: short stacking energy: -383.379 Base-Backbone interact. energy: -2.235 local terms energy: -392.525166 where: bonds (distance) C4'-P energy: -62.247 bonds (distance) P-C4' energy: -74.013 flat angles C4'-P-C4' energy: -92.714 flat angles P-C4'-P energy: -56.618 tors. eta vs tors. theta energy: -106.934 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1337.129982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.129982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.864136 (E_RNA) where: Base-Base interactions energy: -934.606 where: short stacking energy: -387.778 Base-Backbone interact. energy: -0.672 local terms energy: -403.586170 where: bonds (distance) C4'-P energy: -75.310 bonds (distance) P-C4' energy: -76.390 flat angles C4'-P-C4' energy: -84.354 flat angles P-C4'-P energy: -56.594 tors. eta vs tors. theta energy: -110.939 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -1321.503422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.503422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.878301 (E_RNA) where: Base-Base interactions energy: -957.065 where: short stacking energy: -390.996 Base-Backbone interact. energy: 3.809 local terms energy: -369.622510 where: bonds (distance) C4'-P energy: -66.786 bonds (distance) P-C4' energy: -72.280 flat angles C4'-P-C4' energy: -72.000 flat angles P-C4'-P energy: -46.455 tors. eta vs tors. theta energy: -112.101 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -1235.487245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.487245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.394509 (E_RNA) where: Base-Base interactions energy: -866.185 where: short stacking energy: -363.428 Base-Backbone interact. energy: -0.864 local terms energy: -375.345623 where: bonds (distance) C4'-P energy: -76.114 bonds (distance) P-C4' energy: -65.895 flat angles C4'-P-C4' energy: -83.236 flat angles P-C4'-P energy: -47.722 tors. eta vs tors. theta energy: -102.379 Dist. restrs. and SS energy: 6.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -1140.207000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.207000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.151056 (E_RNA) where: Base-Base interactions energy: -785.621 where: short stacking energy: -332.757 Base-Backbone interact. energy: -1.498 local terms energy: -356.031262 where: bonds (distance) C4'-P energy: -69.604 bonds (distance) P-C4' energy: -72.159 flat angles C4'-P-C4' energy: -77.152 flat angles P-C4'-P energy: -52.260 tors. eta vs tors. theta energy: -84.856 Dist. restrs. and SS energy: 2.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -1154.179527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.179527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.174095 (E_RNA) where: Base-Base interactions energy: -812.902 where: short stacking energy: -337.825 Base-Backbone interact. energy: -0.716 local terms energy: -343.556598 where: bonds (distance) C4'-P energy: -65.500 bonds (distance) P-C4' energy: -66.758 flat angles C4'-P-C4' energy: -79.348 flat angles P-C4'-P energy: -53.776 tors. eta vs tors. theta energy: -78.174 Dist. restrs. and SS energy: 2.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -1079.075022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.075022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.079465 (E_RNA) where: Base-Base interactions energy: -762.445 where: short stacking energy: -314.921 Base-Backbone interact. energy: 1.682 local terms energy: -325.316158 where: bonds (distance) C4'-P energy: -68.056 bonds (distance) P-C4' energy: -67.723 flat angles C4'-P-C4' energy: -68.531 flat angles P-C4'-P energy: -50.907 tors. eta vs tors. theta energy: -70.099 Dist. restrs. and SS energy: 7.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -1067.864509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.864509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.329990 (E_RNA) where: Base-Base interactions energy: -759.303 where: short stacking energy: -297.437 Base-Backbone interact. energy: 0.006 local terms energy: -311.032957 where: bonds (distance) C4'-P energy: -63.559 bonds (distance) P-C4' energy: -56.934 flat angles C4'-P-C4' energy: -65.833 flat angles P-C4'-P energy: -47.859 tors. eta vs tors. theta energy: -76.847 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -1023.411091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.411091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.108831 (E_RNA) where: Base-Base interactions energy: -726.619 where: short stacking energy: -302.744 Base-Backbone interact. energy: 0.503 local terms energy: -298.992846 where: bonds (distance) C4'-P energy: -46.488 bonds (distance) P-C4' energy: -62.151 flat angles C4'-P-C4' energy: -73.778 flat angles P-C4'-P energy: -50.223 tors. eta vs tors. theta energy: -66.354 Dist. restrs. and SS energy: 1.698 (S_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: 109 Temperature: 1.350000 Total energy: -956.696795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.696795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.972210 (E_RNA) where: Base-Base interactions energy: -670.401 where: short stacking energy: -263.531 Base-Backbone interact. energy: -1.659 local terms energy: -287.912469 where: bonds (distance) C4'-P energy: -63.342 bonds (distance) P-C4' energy: -58.234 flat angles C4'-P-C4' energy: -61.917 flat angles P-C4'-P energy: -39.855 tors. eta vs tors. theta energy: -64.565 Dist. restrs. and SS energy: 3.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1360.386863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.386863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.995520 (E_RNA) where: Base-Base interactions energy: -960.099 where: short stacking energy: -395.120 Base-Backbone interact. energy: -1.793 local terms energy: -400.103392 where: bonds (distance) C4'-P energy: -74.701 bonds (distance) P-C4' energy: -68.623 flat angles C4'-P-C4' energy: -83.690 flat angles P-C4'-P energy: -62.951 tors. eta vs tors. theta energy: -110.139 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1305.938172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.938172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.563034 (E_RNA) where: Base-Base interactions energy: -908.445 where: short stacking energy: -379.648 Base-Backbone interact. energy: 0.610 local terms energy: -400.728143 where: bonds (distance) C4'-P energy: -79.896 bonds (distance) P-C4' energy: -81.594 flat angles C4'-P-C4' energy: -77.191 flat angles P-C4'-P energy: -59.193 tors. eta vs tors. theta energy: -102.853 Dist. restrs. and SS energy: 2.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -1291.871118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.871118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.840895 (E_RNA) where: Base-Base interactions energy: -908.826 where: short stacking energy: -387.175 Base-Backbone interact. energy: -1.290 local terms energy: -382.724743 where: bonds (distance) C4'-P energy: -68.467 bonds (distance) P-C4' energy: -71.096 flat angles C4'-P-C4' energy: -77.145 flat angles P-C4'-P energy: -62.513 tors. eta vs tors. theta energy: -103.503 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -1252.002347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.002347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.800647 (E_RNA) where: Base-Base interactions energy: -924.722 where: short stacking energy: -374.844 Base-Backbone interact. energy: 2.770 local terms energy: -336.849245 where: bonds (distance) C4'-P energy: -59.565 bonds (distance) P-C4' energy: -68.369 flat angles C4'-P-C4' energy: -72.859 flat angles P-C4'-P energy: -43.952 tors. eta vs tors. theta energy: -92.103 Dist. restrs. and SS energy: 6.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -1143.625157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.625157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.586750 (E_RNA) where: Base-Base interactions energy: -797.821 where: short stacking energy: -312.890 Base-Backbone interact. energy: -4.463 local terms energy: -343.303406 where: bonds (distance) C4'-P energy: -63.135 bonds (distance) P-C4' energy: -70.752 flat angles C4'-P-C4' energy: -72.506 flat angles P-C4'-P energy: -50.955 tors. eta vs tors. theta energy: -85.956 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -1129.601776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.601776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.234623 (E_RNA) where: Base-Base interactions energy: -800.929 where: short stacking energy: -309.307 Base-Backbone interact. energy: -1.034 local terms energy: -329.271856 where: bonds (distance) C4'-P energy: -59.862 bonds (distance) P-C4' energy: -68.108 flat angles C4'-P-C4' energy: -72.368 flat angles P-C4'-P energy: -46.728 tors. eta vs tors. theta energy: -82.205 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -1102.938479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.938479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.887140 (E_RNA) where: Base-Base interactions energy: -805.556 where: short stacking energy: -349.541 Base-Backbone interact. energy: 3.851 local terms energy: -311.181794 where: bonds (distance) C4'-P energy: -61.632 bonds (distance) P-C4' energy: -52.505 flat angles C4'-P-C4' energy: -70.539 flat angles P-C4'-P energy: -41.973 tors. eta vs tors. theta energy: -84.533 Dist. restrs. and SS energy: 9.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -1060.584739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.584739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.546717 (E_RNA) where: Base-Base interactions energy: -723.467 where: short stacking energy: -311.636 Base-Backbone interact. energy: 2.430 local terms energy: -344.509978 where: bonds (distance) C4'-P energy: -70.594 bonds (distance) P-C4' energy: -67.848 flat angles C4'-P-C4' energy: -68.759 flat angles P-C4'-P energy: -50.357 tors. eta vs tors. theta energy: -86.952 Dist. restrs. and SS energy: 4.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -993.035649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.035649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.305551 (E_RNA) where: Base-Base interactions energy: -705.271 where: short stacking energy: -268.391 Base-Backbone interact. energy: 1.238 local terms energy: -294.272754 where: bonds (distance) C4'-P energy: -65.644 bonds (distance) P-C4' energy: -73.485 flat angles C4'-P-C4' energy: -58.781 flat angles P-C4'-P energy: -44.060 tors. eta vs tors. theta energy: -52.304 Dist. restrs. and SS energy: 5.270 (S_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: 110 Temperature: 1.350000 Total energy: -955.948279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.948279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.716092 (E_RNA) where: Base-Base interactions energy: -663.132 where: short stacking energy: -263.961 Base-Backbone interact. energy: -0.388 local terms energy: -294.195982 where: bonds (distance) C4'-P energy: -61.165 bonds (distance) P-C4' energy: -65.675 flat angles C4'-P-C4' energy: -71.433 flat angles P-C4'-P energy: -40.787 tors. eta vs tors. theta energy: -55.135 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1365.152705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.152705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.217605 (E_RNA) where: Base-Base interactions energy: -973.417 where: short stacking energy: -408.635 Base-Backbone interact. energy: -1.443 local terms energy: -391.357428 where: bonds (distance) C4'-P energy: -62.068 bonds (distance) P-C4' energy: -76.951 flat angles C4'-P-C4' energy: -87.876 flat angles P-C4'-P energy: -55.383 tors. eta vs tors. theta energy: -109.080 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1315.784689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.784689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.753687 (E_RNA) where: Base-Base interactions energy: -940.515 where: short stacking energy: -369.680 Base-Backbone interact. energy: -4.858 local terms energy: -371.380651 where: bonds (distance) C4'-P energy: -67.766 bonds (distance) P-C4' energy: -74.340 flat angles C4'-P-C4' energy: -81.495 flat angles P-C4'-P energy: -52.859 tors. eta vs tors. theta energy: -94.921 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -1291.782245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.782245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.708484 (E_RNA) where: Base-Base interactions energy: -921.140 where: short stacking energy: -377.394 Base-Backbone interact. energy: -0.020 local terms energy: -372.548472 where: bonds (distance) C4'-P energy: -74.006 bonds (distance) P-C4' energy: -66.702 flat angles C4'-P-C4' energy: -76.381 flat angles P-C4'-P energy: -59.123 tors. eta vs tors. theta energy: -96.338 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -1228.602225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.602225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.144221 (E_RNA) where: Base-Base interactions energy: -869.536 where: short stacking energy: -357.709 Base-Backbone interact. energy: 0.245 local terms energy: -365.853402 where: bonds (distance) C4'-P energy: -66.526 bonds (distance) P-C4' energy: -72.051 flat angles C4'-P-C4' energy: -77.255 flat angles P-C4'-P energy: -44.458 tors. eta vs tors. theta energy: -105.563 Dist. restrs. and SS energy: 6.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -1148.439526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.439526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.940808 (E_RNA) where: Base-Base interactions energy: -793.384 where: short stacking energy: -326.167 Base-Backbone interact. energy: -0.956 local terms energy: -356.600471 where: bonds (distance) C4'-P energy: -58.883 bonds (distance) P-C4' energy: -83.715 flat angles C4'-P-C4' energy: -81.240 flat angles P-C4'-P energy: -51.893 tors. eta vs tors. theta energy: -80.869 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -1125.903389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.903389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.757734 (E_RNA) where: Base-Base interactions energy: -806.410 where: short stacking energy: -327.628 Base-Backbone interact. energy: -3.949 local terms energy: -319.397895 where: bonds (distance) C4'-P energy: -48.081 bonds (distance) P-C4' energy: -54.521 flat angles C4'-P-C4' energy: -69.248 flat angles P-C4'-P energy: -56.586 tors. eta vs tors. theta energy: -90.962 Dist. restrs. and SS energy: 3.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -1141.282025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.282025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.486847 (E_RNA) where: Base-Base interactions energy: -804.495 where: short stacking energy: -310.582 Base-Backbone interact. energy: -1.460 local terms energy: -336.531955 where: bonds (distance) C4'-P energy: -71.239 bonds (distance) P-C4' energy: -77.155 flat angles C4'-P-C4' energy: -67.129 flat angles P-C4'-P energy: -42.549 tors. eta vs tors. theta energy: -78.460 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -1033.739179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.739179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.098252 (E_RNA) where: Base-Base interactions energy: -726.431 where: short stacking energy: -291.899 Base-Backbone interact. energy: 1.450 local terms energy: -317.117001 where: bonds (distance) C4'-P energy: -67.347 bonds (distance) P-C4' energy: -65.205 flat angles C4'-P-C4' energy: -67.720 flat angles P-C4'-P energy: -42.261 tors. eta vs tors. theta energy: -74.584 Dist. restrs. and SS energy: 8.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -1069.116977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.116977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.901506 (E_RNA) where: Base-Base interactions energy: -765.869 where: short stacking energy: -306.197 Base-Backbone interact. energy: -3.324 local terms energy: -301.708934 where: bonds (distance) C4'-P energy: -60.422 bonds (distance) P-C4' energy: -50.173 flat angles C4'-P-C4' energy: -72.953 flat angles P-C4'-P energy: -31.876 tors. eta vs tors. theta energy: -86.285 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -952.483514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.483514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.969485 (E_RNA) where: Base-Base interactions energy: -683.186 where: short stacking energy: -272.634 Base-Backbone interact. energy: -0.875 local terms energy: -275.908754 where: bonds (distance) C4'-P energy: -61.845 bonds (distance) P-C4' energy: -49.534 flat angles C4'-P-C4' energy: -67.999 flat angles P-C4'-P energy: -40.102 tors. eta vs tors. theta energy: -56.429 Dist. restrs. and SS energy: 7.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1368.127823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.127823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.689815 (E_RNA) where: Base-Base interactions energy: -955.460 where: short stacking energy: -416.001 Base-Backbone interact. energy: -1.676 local terms energy: -412.553967 where: bonds (distance) C4'-P energy: -78.354 bonds (distance) P-C4' energy: -74.634 flat angles C4'-P-C4' energy: -88.076 flat angles P-C4'-P energy: -57.852 tors. eta vs tors. theta energy: -113.638 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1333.970117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.970117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.469148 (E_RNA) where: Base-Base interactions energy: -939.787 where: short stacking energy: -380.293 Base-Backbone interact. energy: -2.642 local terms energy: -393.039901 where: bonds (distance) C4'-P energy: -70.698 bonds (distance) P-C4' energy: -83.366 flat angles C4'-P-C4' energy: -89.458 flat angles P-C4'-P energy: -46.273 tors. eta vs tors. theta energy: -103.246 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -1273.698038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.698038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.091824 (E_RNA) where: Base-Base interactions energy: -897.384 where: short stacking energy: -373.487 Base-Backbone interact. energy: -1.333 local terms energy: -382.374832 where: bonds (distance) C4'-P energy: -67.287 bonds (distance) P-C4' energy: -78.256 flat angles C4'-P-C4' energy: -85.027 flat angles P-C4'-P energy: -52.879 tors. eta vs tors. theta energy: -98.926 Dist. restrs. and SS energy: 7.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -1230.198188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.198188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.540985 (E_RNA) where: Base-Base interactions energy: -865.783 where: short stacking energy: -359.328 Base-Backbone interact. energy: -1.846 local terms energy: -364.912312 where: bonds (distance) C4'-P energy: -68.302 bonds (distance) P-C4' energy: -73.196 flat angles C4'-P-C4' energy: -80.386 flat angles P-C4'-P energy: -45.203 tors. eta vs tors. theta energy: -97.825 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -1164.726967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.726967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.626199 (E_RNA) where: Base-Base interactions energy: -815.763 where: short stacking energy: -333.907 Base-Backbone interact. energy: 0.110 local terms energy: -350.972811 where: bonds (distance) C4'-P energy: -65.015 bonds (distance) P-C4' energy: -74.269 flat angles C4'-P-C4' energy: -75.097 flat angles P-C4'-P energy: -44.885 tors. eta vs tors. theta energy: -91.706 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -1103.414039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.414039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.914558 (E_RNA) where: Base-Base interactions energy: -783.109 where: short stacking energy: -331.673 Base-Backbone interact. energy: -0.365 local terms energy: -322.441220 where: bonds (distance) C4'-P energy: -57.601 bonds (distance) P-C4' energy: -65.244 flat angles C4'-P-C4' energy: -61.269 flat angles P-C4'-P energy: -53.491 tors. eta vs tors. theta energy: -84.837 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -1138.621104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.621104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.569063 (E_RNA) where: Base-Base interactions energy: -796.433 where: short stacking energy: -324.941 Base-Backbone interact. energy: -0.628 local terms energy: -343.507759 where: bonds (distance) C4'-P energy: -71.501 bonds (distance) P-C4' energy: -65.030 flat angles C4'-P-C4' energy: -77.839 flat angles P-C4'-P energy: -40.929 tors. eta vs tors. theta energy: -88.209 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -1056.825152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.825152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.667964 (E_RNA) where: Base-Base interactions energy: -750.700 where: short stacking energy: -310.604 Base-Backbone interact. energy: -3.526 local terms energy: -306.441597 where: bonds (distance) C4'-P energy: -46.757 bonds (distance) P-C4' energy: -69.449 flat angles C4'-P-C4' energy: -71.862 flat angles P-C4'-P energy: -38.870 tors. eta vs tors. theta energy: -79.504 Dist. restrs. and SS energy: 3.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -1036.333174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.333174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.522589 (E_RNA) where: Base-Base interactions energy: -722.593 where: short stacking energy: -309.221 Base-Backbone interact. energy: -1.077 local terms energy: -317.853313 where: bonds (distance) C4'-P energy: -68.647 bonds (distance) P-C4' energy: -68.883 flat angles C4'-P-C4' energy: -68.430 flat angles P-C4'-P energy: -36.236 tors. eta vs tors. theta energy: -75.658 Dist. restrs. and SS energy: 5.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -1021.565347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.565347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.889273 (E_RNA) where: Base-Base interactions energy: -715.609 where: short stacking energy: -301.130 Base-Backbone interact. energy: -1.369 local terms energy: -305.910633 where: bonds (distance) C4'-P energy: -54.368 bonds (distance) P-C4' energy: -52.615 flat angles C4'-P-C4' energy: -73.495 flat angles P-C4'-P energy: -41.200 tors. eta vs tors. theta energy: -84.233 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1342.009385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.009385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.159440 (E_RNA) where: Base-Base interactions energy: -946.182 where: short stacking energy: -394.845 Base-Backbone interact. energy: -2.391 local terms energy: -394.586456 where: bonds (distance) C4'-P energy: -61.674 bonds (distance) P-C4' energy: -77.981 flat angles C4'-P-C4' energy: -89.342 flat angles P-C4'-P energy: -53.274 tors. eta vs tors. theta energy: -112.315 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1332.368155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.368155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.039836 (E_RNA) where: Base-Base interactions energy: -939.998 where: short stacking energy: -397.838 Base-Backbone interact. energy: -1.658 local terms energy: -392.384063 where: bonds (distance) C4'-P energy: -72.232 bonds (distance) P-C4' energy: -77.984 flat angles C4'-P-C4' energy: -81.750 flat angles P-C4'-P energy: -52.890 tors. eta vs tors. theta energy: -107.528 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -1268.170553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.170553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.780164 (E_RNA) where: Base-Base interactions energy: -891.910 where: short stacking energy: -368.957 Base-Backbone interact. energy: 0.250 local terms energy: -382.120081 where: bonds (distance) C4'-P energy: -71.665 bonds (distance) P-C4' energy: -67.988 flat angles C4'-P-C4' energy: -84.045 flat angles P-C4'-P energy: -54.144 tors. eta vs tors. theta energy: -104.278 Dist. restrs. and SS energy: 5.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -1240.481982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.481982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.460976 (E_RNA) where: Base-Base interactions energy: -892.274 where: short stacking energy: -361.928 Base-Backbone interact. energy: -2.326 local terms energy: -348.860125 where: bonds (distance) C4'-P energy: -72.516 bonds (distance) P-C4' energy: -58.387 flat angles C4'-P-C4' energy: -76.809 flat angles P-C4'-P energy: -43.224 tors. eta vs tors. theta energy: -97.925 Dist. restrs. and SS energy: 2.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -1167.387952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.387952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.298837 (E_RNA) where: Base-Base interactions energy: -800.478 where: short stacking energy: -342.542 Base-Backbone interact. energy: -1.713 local terms energy: -369.107751 where: bonds (distance) C4'-P energy: -67.656 bonds (distance) P-C4' energy: -79.219 flat angles C4'-P-C4' energy: -80.770 flat angles P-C4'-P energy: -54.469 tors. eta vs tors. theta energy: -86.994 Dist. restrs. and SS energy: 3.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -1211.645221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.645221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.358898 (E_RNA) where: Base-Base interactions energy: -866.125 where: short stacking energy: -330.585 Base-Backbone interact. energy: 1.195 local terms energy: -348.428480 where: bonds (distance) C4'-P energy: -71.755 bonds (distance) P-C4' energy: -65.587 flat angles C4'-P-C4' energy: -69.438 flat angles P-C4'-P energy: -48.393 tors. eta vs tors. theta energy: -93.256 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -1075.405362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.405362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.147513 (E_RNA) where: Base-Base interactions energy: -761.543 where: short stacking energy: -299.158 Base-Backbone interact. energy: -1.516 local terms energy: -315.088191 where: bonds (distance) C4'-P energy: -52.751 bonds (distance) P-C4' energy: -54.176 flat angles C4'-P-C4' energy: -77.607 flat angles P-C4'-P energy: -49.035 tors. eta vs tors. theta energy: -81.519 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -1045.166063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.166063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.974267 (E_RNA) where: Base-Base interactions energy: -746.602 where: short stacking energy: -294.084 Base-Backbone interact. energy: -0.135 local terms energy: -299.236942 where: bonds (distance) C4'-P energy: -40.148 bonds (distance) P-C4' energy: -68.804 flat angles C4'-P-C4' energy: -66.125 flat angles P-C4'-P energy: -42.521 tors. eta vs tors. theta energy: -81.639 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -1046.263740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.263740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.897598 (E_RNA) where: Base-Base interactions energy: -746.821 where: short stacking energy: -292.690 Base-Backbone interact. energy: -1.332 local terms energy: -303.743787 where: bonds (distance) C4'-P energy: -53.441 bonds (distance) P-C4' energy: -58.725 flat angles C4'-P-C4' energy: -68.562 flat angles P-C4'-P energy: -46.957 tors. eta vs tors. theta energy: -76.059 Dist. restrs. and SS energy: 5.634 (S_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: 113 Temperature: 1.350000 Total energy: -950.077728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.077728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.984985 (E_RNA) where: Base-Base interactions energy: -682.618 where: short stacking energy: -282.560 Base-Backbone interact. energy: -1.612 local terms energy: -268.754648 where: bonds (distance) C4'-P energy: -45.924 bonds (distance) P-C4' energy: -56.518 flat angles C4'-P-C4' energy: -63.170 flat angles P-C4'-P energy: -29.111 tors. eta vs tors. theta energy: -74.032 Dist. restrs. and SS energy: 2.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1363.857519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.857519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.683681 (E_RNA) where: Base-Base interactions energy: -968.907 where: short stacking energy: -390.194 Base-Backbone interact. energy: 2.015 local terms energy: -397.792219 where: bonds (distance) C4'-P energy: -73.914 bonds (distance) P-C4' energy: -81.515 flat angles C4'-P-C4' energy: -82.655 flat angles P-C4'-P energy: -51.234 tors. eta vs tors. theta energy: -108.475 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -1327.272131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.272131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.687258 (E_RNA) where: Base-Base interactions energy: -935.260 where: short stacking energy: -396.893 Base-Backbone interact. energy: -0.499 local terms energy: -392.928690 where: bonds (distance) C4'-P energy: -79.150 bonds (distance) P-C4' energy: -68.175 flat angles C4'-P-C4' energy: -87.353 flat angles P-C4'-P energy: -53.621 tors. eta vs tors. theta energy: -104.630 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -1273.146155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.146155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.169049 (E_RNA) where: Base-Base interactions energy: -891.886 where: short stacking energy: -359.890 Base-Backbone interact. energy: -1.194 local terms energy: -386.089109 where: bonds (distance) C4'-P energy: -79.306 bonds (distance) P-C4' energy: -78.872 flat angles C4'-P-C4' energy: -84.057 flat angles P-C4'-P energy: -40.362 tors. eta vs tors. theta energy: -103.492 Dist. restrs. and SS energy: 6.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -1255.950655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.950655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.444587 (E_RNA) where: Base-Base interactions energy: -889.380 where: short stacking energy: -370.735 Base-Backbone interact. energy: -1.273 local terms energy: -368.791485 where: bonds (distance) C4'-P energy: -56.829 bonds (distance) P-C4' energy: -71.694 flat angles C4'-P-C4' energy: -77.141 flat angles P-C4'-P energy: -57.409 tors. eta vs tors. theta energy: -105.719 Dist. restrs. and SS energy: 3.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -1214.390983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.390983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.276088 (E_RNA) where: Base-Base interactions energy: -857.755 where: short stacking energy: -348.347 Base-Backbone interact. energy: 1.159 local terms energy: -359.680116 where: bonds (distance) C4'-P energy: -74.242 bonds (distance) P-C4' energy: -65.584 flat angles C4'-P-C4' energy: -79.362 flat angles P-C4'-P energy: -54.594 tors. eta vs tors. theta energy: -85.897 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -1103.619269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.619269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.064302 (E_RNA) where: Base-Base interactions energy: -764.821 where: short stacking energy: -333.971 Base-Backbone interact. energy: -1.850 local terms energy: -338.392947 where: bonds (distance) C4'-P energy: -58.719 bonds (distance) P-C4' energy: -68.113 flat angles C4'-P-C4' energy: -73.855 flat angles P-C4'-P energy: -51.466 tors. eta vs tors. theta energy: -86.241 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -1082.434719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.434719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.489791 (E_RNA) where: Base-Base interactions energy: -766.955 where: short stacking energy: -304.747 Base-Backbone interact. energy: -0.939 local terms energy: -320.595981 where: bonds (distance) C4'-P energy: -74.852 bonds (distance) P-C4' energy: -53.168 flat angles C4'-P-C4' energy: -74.253 flat angles P-C4'-P energy: -42.040 tors. eta vs tors. theta energy: -76.282 Dist. restrs. and SS energy: 6.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -1050.743723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.743723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.670969 (E_RNA) where: Base-Base interactions energy: -751.252 where: short stacking energy: -290.822 Base-Backbone interact. energy: -1.296 local terms energy: -301.123903 where: bonds (distance) C4'-P energy: -53.521 bonds (distance) P-C4' energy: -47.859 flat angles C4'-P-C4' energy: -71.957 flat angles P-C4'-P energy: -47.678 tors. eta vs tors. theta energy: -80.109 Dist. restrs. and SS energy: 2.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -1020.360412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.360412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.793608 (E_RNA) where: Base-Base interactions energy: -719.428 where: short stacking energy: -281.408 Base-Backbone interact. energy: -2.596 local terms energy: -303.769515 where: bonds (distance) C4'-P energy: -60.012 bonds (distance) P-C4' energy: -65.383 flat angles C4'-P-C4' energy: -62.443 flat angles P-C4'-P energy: -40.712 tors. eta vs tors. theta energy: -75.220 Dist. restrs. and SS energy: 5.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -1013.916034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.916034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.608316 (E_RNA) where: Base-Base interactions energy: -734.993 where: short stacking energy: -294.183 Base-Backbone interact. energy: -0.537 local terms energy: -281.077494 where: bonds (distance) C4'-P energy: -50.830 bonds (distance) P-C4' energy: -58.497 flat angles C4'-P-C4' energy: -68.492 flat angles P-C4'-P energy: -33.048 tors. eta vs tors. theta energy: -70.210 Dist. restrs. and SS energy: 2.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1365.785458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.785458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.144952 (E_RNA) where: Base-Base interactions energy: -957.877 where: short stacking energy: -386.961 Base-Backbone interact. energy: -0.936 local terms energy: -408.331737 where: bonds (distance) C4'-P energy: -85.169 bonds (distance) P-C4' energy: -80.645 flat angles C4'-P-C4' energy: -85.589 flat angles P-C4'-P energy: -54.418 tors. eta vs tors. theta energy: -102.510 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1322.037852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.037852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.080416 (E_RNA) where: Base-Base interactions energy: -925.614 where: short stacking energy: -382.755 Base-Backbone interact. energy: -1.434 local terms energy: -397.032306 where: bonds (distance) C4'-P energy: -81.256 bonds (distance) P-C4' energy: -80.313 flat angles C4'-P-C4' energy: -83.544 flat angles P-C4'-P energy: -49.689 tors. eta vs tors. theta energy: -102.231 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -1289.357962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.357962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.230330 (E_RNA) where: Base-Base interactions energy: -915.816 where: short stacking energy: -399.925 Base-Backbone interact. energy: -0.075 local terms energy: -380.339856 where: bonds (distance) C4'-P energy: -66.988 bonds (distance) P-C4' energy: -70.511 flat angles C4'-P-C4' energy: -84.461 flat angles P-C4'-P energy: -52.050 tors. eta vs tors. theta energy: -106.330 Dist. restrs. and SS energy: 6.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -1223.549524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.549524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.185573 (E_RNA) where: Base-Base interactions energy: -857.754 where: short stacking energy: -350.402 Base-Backbone interact. energy: -1.235 local terms energy: -365.196934 where: bonds (distance) C4'-P energy: -84.898 bonds (distance) P-C4' energy: -57.993 flat angles C4'-P-C4' energy: -71.838 flat angles P-C4'-P energy: -51.441 tors. eta vs tors. theta energy: -99.027 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -1194.864554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.864554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.763655 (E_RNA) where: Base-Base interactions energy: -852.868 where: short stacking energy: -354.892 Base-Backbone interact. energy: 2.222 local terms energy: -347.117649 where: bonds (distance) C4'-P energy: -64.987 bonds (distance) P-C4' energy: -62.889 flat angles C4'-P-C4' energy: -66.209 flat angles P-C4'-P energy: -50.875 tors. eta vs tors. theta energy: -102.157 Dist. restrs. and SS energy: 2.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -1098.046349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.046349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.793221 (E_RNA) where: Base-Base interactions energy: -769.650 where: short stacking energy: -328.215 Base-Backbone interact. energy: -1.900 local terms energy: -329.243281 where: bonds (distance) C4'-P energy: -65.609 bonds (distance) P-C4' energy: -68.897 flat angles C4'-P-C4' energy: -59.086 flat angles P-C4'-P energy: -53.515 tors. eta vs tors. theta energy: -82.136 Dist. restrs. and SS energy: 2.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -1066.524941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.524941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.906827 (E_RNA) where: Base-Base interactions energy: -758.878 where: short stacking energy: -318.343 Base-Backbone interact. energy: 8.537 local terms energy: -319.565830 where: bonds (distance) C4'-P energy: -59.084 bonds (distance) P-C4' energy: -59.028 flat angles C4'-P-C4' energy: -71.522 flat angles P-C4'-P energy: -53.122 tors. eta vs tors. theta energy: -76.810 Dist. restrs. and SS energy: 3.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -1049.896173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.896173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.856051 (E_RNA) where: Base-Base interactions energy: -749.039 where: short stacking energy: -309.346 Base-Backbone interact. energy: -1.300 local terms energy: -303.517234 where: bonds (distance) C4'-P energy: -71.029 bonds (distance) P-C4' energy: -59.079 flat angles C4'-P-C4' energy: -58.022 flat angles P-C4'-P energy: -47.331 tors. eta vs tors. theta energy: -68.056 Dist. restrs. and SS energy: 3.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -993.298869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.298869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.152416 (E_RNA) where: Base-Base interactions energy: -696.431 where: short stacking energy: -289.938 Base-Backbone interact. energy: -0.938 local terms energy: -300.784064 where: bonds (distance) C4'-P energy: -53.818 bonds (distance) P-C4' energy: -68.228 flat angles C4'-P-C4' energy: -69.560 flat angles P-C4'-P energy: -41.076 tors. eta vs tors. theta energy: -68.102 Dist. restrs. and SS energy: 4.854 (S_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: 115 Temperature: 1.350000 Total energy: -1006.877684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.877684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.031076 (E_RNA) where: Base-Base interactions energy: -693.329 where: short stacking energy: -270.443 Base-Backbone interact. energy: -2.316 local terms energy: -315.386296 where: bonds (distance) C4'-P energy: -66.501 bonds (distance) P-C4' energy: -71.013 flat angles C4'-P-C4' energy: -65.448 flat angles P-C4'-P energy: -46.049 tors. eta vs tors. theta energy: -66.375 Dist. restrs. and SS energy: 4.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1345.245181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.245181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.781328 (E_RNA) where: Base-Base interactions energy: -963.358 where: short stacking energy: -408.558 Base-Backbone interact. energy: 1.934 local terms energy: -384.356765 where: bonds (distance) C4'-P energy: -62.836 bonds (distance) P-C4' energy: -73.683 flat angles C4'-P-C4' energy: -79.312 flat angles P-C4'-P energy: -52.655 tors. eta vs tors. theta energy: -115.872 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1348.369818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.369818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.143648 (E_RNA) where: Base-Base interactions energy: -966.569 where: short stacking energy: -392.884 Base-Backbone interact. energy: -1.001 local terms energy: -381.573550 where: bonds (distance) C4'-P energy: -77.400 bonds (distance) P-C4' energy: -68.779 flat angles C4'-P-C4' energy: -87.997 flat angles P-C4'-P energy: -47.320 tors. eta vs tors. theta energy: -100.078 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -1266.720606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.720606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.440451 (E_RNA) where: Base-Base interactions energy: -891.730 where: short stacking energy: -371.818 Base-Backbone interact. energy: 0.089 local terms energy: -375.798783 where: bonds (distance) C4'-P energy: -69.252 bonds (distance) P-C4' energy: -59.386 flat angles C4'-P-C4' energy: -76.502 flat angles P-C4'-P energy: -63.642 tors. eta vs tors. theta energy: -107.017 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -1256.015038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.015038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.029549 (E_RNA) where: Base-Base interactions energy: -899.290 where: short stacking energy: -366.945 Base-Backbone interact. energy: -2.086 local terms energy: -359.653545 where: bonds (distance) C4'-P energy: -74.266 bonds (distance) P-C4' energy: -61.841 flat angles C4'-P-C4' energy: -75.051 flat angles P-C4'-P energy: -49.734 tors. eta vs tors. theta energy: -98.762 Dist. restrs. and SS energy: 5.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -1210.736847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.736847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.608013 (E_RNA) where: Base-Base interactions energy: -840.204 where: short stacking energy: -357.307 Base-Backbone interact. energy: -1.083 local terms energy: -372.320207 where: bonds (distance) C4'-P energy: -70.492 bonds (distance) P-C4' energy: -70.305 flat angles C4'-P-C4' energy: -78.057 flat angles P-C4'-P energy: -51.024 tors. eta vs tors. theta energy: -102.442 Dist. restrs. and SS energy: 2.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -1118.361467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.361467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.254293 (E_RNA) where: Base-Base interactions energy: -783.742 where: short stacking energy: -329.162 Base-Backbone interact. energy: 0.329 local terms energy: -341.841822 where: bonds (distance) C4'-P energy: -58.869 bonds (distance) P-C4' energy: -69.021 flat angles C4'-P-C4' energy: -73.180 flat angles P-C4'-P energy: -48.103 tors. eta vs tors. theta energy: -92.669 Dist. restrs. and SS energy: 6.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -1048.868510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.868510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.001532 (E_RNA) where: Base-Base interactions energy: -735.908 where: short stacking energy: -286.990 Base-Backbone interact. energy: -0.905 local terms energy: -318.188040 where: bonds (distance) C4'-P energy: -57.838 bonds (distance) P-C4' energy: -62.577 flat angles C4'-P-C4' energy: -74.359 flat angles P-C4'-P energy: -41.228 tors. eta vs tors. theta energy: -82.187 Dist. restrs. and SS energy: 6.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -1033.980733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.980733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.558852 (E_RNA) where: Base-Base interactions energy: -718.556 where: short stacking energy: -290.086 Base-Backbone interact. energy: 2.722 local terms energy: -323.724903 where: bonds (distance) C4'-P energy: -61.390 bonds (distance) P-C4' energy: -69.678 flat angles C4'-P-C4' energy: -70.681 flat angles P-C4'-P energy: -46.661 tors. eta vs tors. theta energy: -75.315 Dist. restrs. and SS energy: 5.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -1011.570737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.570737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.452058 (E_RNA) where: Base-Base interactions energy: -712.077 where: short stacking energy: -291.613 Base-Backbone interact. energy: -1.262 local terms energy: -301.113123 where: bonds (distance) C4'-P energy: -58.474 bonds (distance) P-C4' energy: -64.939 flat angles C4'-P-C4' energy: -70.479 flat angles P-C4'-P energy: -34.475 tors. eta vs tors. theta energy: -72.746 Dist. restrs. and SS energy: 2.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -907.919461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.919461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.736927 (E_RNA) where: Base-Base interactions energy: -651.409 where: short stacking energy: -251.886 Base-Backbone interact. energy: -0.573 local terms energy: -260.755004 where: bonds (distance) C4'-P energy: -47.567 bonds (distance) P-C4' energy: -71.104 flat angles C4'-P-C4' energy: -63.550 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -58.226 Dist. restrs. and SS energy: 4.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1347.021271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.021271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.847396 (E_RNA) where: Base-Base interactions energy: -944.134 where: short stacking energy: -390.257 Base-Backbone interact. energy: -3.041 local terms energy: -400.671831 where: bonds (distance) C4'-P energy: -75.021 bonds (distance) P-C4' energy: -68.424 flat angles C4'-P-C4' energy: -88.221 flat angles P-C4'-P energy: -59.339 tors. eta vs tors. theta energy: -109.667 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1309.543184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.543184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.423486 (E_RNA) where: Base-Base interactions energy: -926.055 where: short stacking energy: -387.050 Base-Backbone interact. energy: -1.216 local terms energy: -384.153074 where: bonds (distance) C4'-P energy: -67.403 bonds (distance) P-C4' energy: -74.433 flat angles C4'-P-C4' energy: -85.326 flat angles P-C4'-P energy: -52.754 tors. eta vs tors. theta energy: -104.237 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -1317.986274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.986274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.501794 (E_RNA) where: Base-Base interactions energy: -927.753 where: short stacking energy: -370.720 Base-Backbone interact. energy: 2.049 local terms energy: -393.797177 where: bonds (distance) C4'-P energy: -72.720 bonds (distance) P-C4' energy: -77.789 flat angles C4'-P-C4' energy: -84.611 flat angles P-C4'-P energy: -57.435 tors. eta vs tors. theta energy: -101.242 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -1242.766192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.766192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.353280 (E_RNA) where: Base-Base interactions energy: -890.927 where: short stacking energy: -364.317 Base-Backbone interact. energy: -0.615 local terms energy: -358.811061 where: bonds (distance) C4'-P energy: -69.742 bonds (distance) P-C4' energy: -77.324 flat angles C4'-P-C4' energy: -77.294 flat angles P-C4'-P energy: -42.967 tors. eta vs tors. theta energy: -91.484 Dist. restrs. and SS energy: 7.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -1195.273745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.273745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.768407 (E_RNA) where: Base-Base interactions energy: -870.984 where: short stacking energy: -363.185 Base-Backbone interact. energy: 0.232 local terms energy: -327.016349 where: bonds (distance) C4'-P energy: -61.375 bonds (distance) P-C4' energy: -56.007 flat angles C4'-P-C4' energy: -78.391 flat angles P-C4'-P energy: -39.180 tors. eta vs tors. theta energy: -92.063 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -1132.569186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.569186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.924207 (E_RNA) where: Base-Base interactions energy: -783.342 where: short stacking energy: -332.657 Base-Backbone interact. energy: 2.321 local terms energy: -356.904006 where: bonds (distance) C4'-P energy: -68.921 bonds (distance) P-C4' energy: -71.787 flat angles C4'-P-C4' energy: -78.373 flat angles P-C4'-P energy: -49.705 tors. eta vs tors. theta energy: -88.118 Dist. restrs. and SS energy: 5.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -1062.921335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.921335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.152388 (E_RNA) where: Base-Base interactions energy: -753.495 where: short stacking energy: -322.887 Base-Backbone interact. energy: -1.709 local terms energy: -315.948033 where: bonds (distance) C4'-P energy: -66.613 bonds (distance) P-C4' energy: -70.224 flat angles C4'-P-C4' energy: -55.665 flat angles P-C4'-P energy: -50.344 tors. eta vs tors. theta energy: -73.102 Dist. restrs. and SS energy: 8.231 (S_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: 117 Temperature: 1.250000 Total energy: -1031.522632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.522632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.852690 (E_RNA) where: Base-Base interactions energy: -738.117 where: short stacking energy: -281.435 Base-Backbone interact. energy: -3.646 local terms energy: -292.089190 where: bonds (distance) C4'-P energy: -59.854 bonds (distance) P-C4' energy: -60.657 flat angles C4'-P-C4' energy: -66.862 flat angles P-C4'-P energy: -36.663 tors. eta vs tors. theta energy: -68.054 Dist. restrs. and SS energy: 2.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -1002.899753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.899753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.958456 (E_RNA) where: Base-Base interactions energy: -714.470 where: short stacking energy: -282.793 Base-Backbone interact. energy: 1.188 local terms energy: -291.677294 where: bonds (distance) C4'-P energy: -53.491 bonds (distance) P-C4' energy: -76.249 flat angles C4'-P-C4' energy: -64.700 flat angles P-C4'-P energy: -31.418 tors. eta vs tors. theta energy: -65.819 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -956.103250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.103250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.791215 (E_RNA) where: Base-Base interactions energy: -676.965 where: short stacking energy: -257.013 Base-Backbone interact. energy: -2.248 local terms energy: -280.578124 where: bonds (distance) C4'-P energy: -60.853 bonds (distance) P-C4' energy: -57.101 flat angles C4'-P-C4' energy: -57.092 flat angles P-C4'-P energy: -36.642 tors. eta vs tors. theta energy: -68.890 Dist. restrs. and SS energy: 3.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1350.288723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.288723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.770154 (E_RNA) where: Base-Base interactions energy: -965.185 where: short stacking energy: -400.497 Base-Backbone interact. energy: -0.679 local terms energy: -384.905388 where: bonds (distance) C4'-P energy: -66.679 bonds (distance) P-C4' energy: -74.266 flat angles C4'-P-C4' energy: -80.268 flat angles P-C4'-P energy: -55.029 tors. eta vs tors. theta energy: -108.663 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1312.018069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.018069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.115707 (E_RNA) where: Base-Base interactions energy: -914.089 where: short stacking energy: -378.446 Base-Backbone interact. energy: -2.704 local terms energy: -396.322624 where: bonds (distance) C4'-P energy: -72.247 bonds (distance) P-C4' energy: -76.901 flat angles C4'-P-C4' energy: -81.946 flat angles P-C4'-P energy: -58.545 tors. eta vs tors. theta energy: -106.684 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -1332.265287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.265287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.889876 (E_RNA) where: Base-Base interactions energy: -942.913 where: short stacking energy: -388.350 Base-Backbone interact. energy: 0.858 local terms energy: -391.834563 where: bonds (distance) C4'-P energy: -73.533 bonds (distance) P-C4' energy: -77.470 flat angles C4'-P-C4' energy: -79.654 flat angles P-C4'-P energy: -57.008 tors. eta vs tors. theta energy: -104.168 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -1263.253676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.253676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.018722 (E_RNA) where: Base-Base interactions energy: -894.391 where: short stacking energy: -377.426 Base-Backbone interact. energy: -1.677 local terms energy: -373.949973 where: bonds (distance) C4'-P energy: -74.437 bonds (distance) P-C4' energy: -62.902 flat angles C4'-P-C4' energy: -85.240 flat angles P-C4'-P energy: -51.032 tors. eta vs tors. theta energy: -100.340 Dist. restrs. and SS energy: 6.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -1210.587670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.587670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.256319 (E_RNA) where: Base-Base interactions energy: -859.681 where: short stacking energy: -349.145 Base-Backbone interact. energy: -1.845 local terms energy: -352.729601 where: bonds (distance) C4'-P energy: -68.092 bonds (distance) P-C4' energy: -68.336 flat angles C4'-P-C4' energy: -78.970 flat angles P-C4'-P energy: -41.106 tors. eta vs tors. theta energy: -96.225 Dist. restrs. and SS energy: 3.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -1119.588969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.588969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.625765 (E_RNA) where: Base-Base interactions energy: -786.384 where: short stacking energy: -310.373 Base-Backbone interact. energy: -2.852 local terms energy: -334.389617 where: bonds (distance) C4'-P energy: -62.278 bonds (distance) P-C4' energy: -59.682 flat angles C4'-P-C4' energy: -80.338 flat angles P-C4'-P energy: -48.279 tors. eta vs tors. theta energy: -83.812 Dist. restrs. and SS energy: 4.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -1088.343898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.343898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.614080 (E_RNA) where: Base-Base interactions energy: -764.646 where: short stacking energy: -286.312 Base-Backbone interact. energy: 1.268 local terms energy: -327.236292 where: bonds (distance) C4'-P energy: -64.355 bonds (distance) P-C4' energy: -66.028 flat angles C4'-P-C4' energy: -62.328 flat angles P-C4'-P energy: -53.872 tors. eta vs tors. theta energy: -80.655 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -1041.578069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.578069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.469823 (E_RNA) where: Base-Base interactions energy: -726.828 where: short stacking energy: -300.756 Base-Backbone interact. energy: -3.655 local terms energy: -316.986878 where: bonds (distance) C4'-P energy: -58.365 bonds (distance) P-C4' energy: -69.335 flat angles C4'-P-C4' energy: -71.540 flat angles P-C4'-P energy: -40.889 tors. eta vs tors. theta energy: -76.858 Dist. restrs. and SS energy: 5.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -1011.768930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.768930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.894767 (E_RNA) where: Base-Base interactions energy: -703.591 where: short stacking energy: -288.017 Base-Backbone interact. energy: -1.964 local terms energy: -311.339201 where: bonds (distance) C4'-P energy: -60.998 bonds (distance) P-C4' energy: -64.454 flat angles C4'-P-C4' energy: -68.597 flat angles P-C4'-P energy: -44.775 tors. eta vs tors. theta energy: -72.516 Dist. restrs. and SS energy: 5.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -960.073343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.073343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.191278 (E_RNA) where: Base-Base interactions energy: -684.143 where: short stacking energy: -262.422 Base-Backbone interact. energy: 1.072 local terms energy: -284.120611 where: bonds (distance) C4'-P energy: -51.592 bonds (distance) P-C4' energy: -62.421 flat angles C4'-P-C4' energy: -69.709 flat angles P-C4'-P energy: -35.546 tors. eta vs tors. theta energy: -64.853 Dist. restrs. and SS energy: 7.118 (S_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: 119 Temperature: 0.900000 Total energy: -1352.176774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.176774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.394318 (E_RNA) where: Base-Base interactions energy: -923.633 where: short stacking energy: -387.090 Base-Backbone interact. energy: -1.730 local terms energy: -428.031989 where: bonds (distance) C4'-P energy: -83.779 bonds (distance) P-C4' energy: -78.579 flat angles C4'-P-C4' energy: -88.983 flat angles P-C4'-P energy: -60.726 tors. eta vs tors. theta energy: -115.966 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1332.882964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.882964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.445125 (E_RNA) where: Base-Base interactions energy: -946.968 where: short stacking energy: -379.422 Base-Backbone interact. energy: -0.187 local terms energy: -387.289594 where: bonds (distance) C4'-P energy: -61.636 bonds (distance) P-C4' energy: -75.815 flat angles C4'-P-C4' energy: -80.018 flat angles P-C4'-P energy: -65.115 tors. eta vs tors. theta energy: -104.705 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -1309.997708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.997708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.638740 (E_RNA) where: Base-Base interactions energy: -945.865 where: short stacking energy: -377.001 Base-Backbone interact. energy: -1.089 local terms energy: -364.684860 where: bonds (distance) C4'-P energy: -63.886 bonds (distance) P-C4' energy: -68.916 flat angles C4'-P-C4' energy: -79.558 flat angles P-C4'-P energy: -56.487 tors. eta vs tors. theta energy: -95.838 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -1252.872120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.872120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.106352 (E_RNA) where: Base-Base interactions energy: -889.552 where: short stacking energy: -368.761 Base-Backbone interact. energy: -2.953 local terms energy: -368.601248 where: bonds (distance) C4'-P energy: -66.220 bonds (distance) P-C4' energy: -78.359 flat angles C4'-P-C4' energy: -66.768 flat angles P-C4'-P energy: -53.087 tors. eta vs tors. theta energy: -104.166 Dist. restrs. and SS energy: 8.234 (S_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: -1197.357740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.357740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.255748 (E_RNA) where: Base-Base interactions energy: -854.576 where: short stacking energy: -342.255 Base-Backbone interact. energy: 0.313 local terms energy: -344.992596 where: bonds (distance) C4'-P energy: -59.596 bonds (distance) P-C4' energy: -66.786 flat angles C4'-P-C4' energy: -81.476 flat angles P-C4'-P energy: -47.816 tors. eta vs tors. theta energy: -89.319 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -1117.316479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.316479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.018828 (E_RNA) where: Base-Base interactions energy: -767.338 where: short stacking energy: -329.350 Base-Backbone interact. energy: -0.347 local terms energy: -350.333268 where: bonds (distance) C4'-P energy: -69.001 bonds (distance) P-C4' energy: -65.196 flat angles C4'-P-C4' energy: -76.364 flat angles P-C4'-P energy: -59.881 tors. eta vs tors. theta energy: -79.891 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -1066.697928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.697928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.440434 (E_RNA) where: Base-Base interactions energy: -743.193 where: short stacking energy: -297.783 Base-Backbone interact. energy: -3.265 local terms energy: -323.982127 where: bonds (distance) C4'-P energy: -66.081 bonds (distance) P-C4' energy: -71.420 flat angles C4'-P-C4' energy: -69.787 flat angles P-C4'-P energy: -49.360 tors. eta vs tors. theta energy: -67.333 Dist. restrs. and SS energy: 3.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -1037.057712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.057712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.415349 (E_RNA) where: Base-Base interactions energy: -735.704 where: short stacking energy: -305.053 Base-Backbone interact. energy: -1.614 local terms energy: -302.097669 where: bonds (distance) C4'-P energy: -62.274 bonds (distance) P-C4' energy: -51.835 flat angles C4'-P-C4' energy: -76.508 flat angles P-C4'-P energy: -39.960 tors. eta vs tors. theta energy: -71.521 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -1031.802689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.802689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.774991 (E_RNA) where: Base-Base interactions energy: -739.295 where: short stacking energy: -308.277 Base-Backbone interact. energy: 0.223 local terms energy: -298.703024 where: bonds (distance) C4'-P energy: -64.425 bonds (distance) P-C4' energy: -61.221 flat angles C4'-P-C4' energy: -73.900 flat angles P-C4'-P energy: -28.308 tors. eta vs tors. theta energy: -70.849 Dist. restrs. and SS energy: 5.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -971.900433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.900433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.837489 (E_RNA) where: Base-Base interactions energy: -701.010 where: short stacking energy: -282.213 Base-Backbone interact. energy: -0.488 local terms energy: -280.339323 where: bonds (distance) C4'-P energy: -47.803 bonds (distance) P-C4' energy: -60.410 flat angles C4'-P-C4' energy: -59.417 flat angles P-C4'-P energy: -34.850 tors. eta vs tors. theta energy: -77.859 Dist. restrs. and SS energy: 9.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1328.738442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.738442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.299231 (E_RNA) where: Base-Base interactions energy: -904.604 where: short stacking energy: -398.276 Base-Backbone interact. energy: -1.668 local terms energy: -423.027011 where: bonds (distance) C4'-P energy: -77.186 bonds (distance) P-C4' energy: -85.615 flat angles C4'-P-C4' energy: -78.904 flat angles P-C4'-P energy: -65.599 tors. eta vs tors. theta energy: -115.723 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1310.004844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.004844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.603790 (E_RNA) where: Base-Base interactions energy: -929.460 where: short stacking energy: -384.149 Base-Backbone interact. energy: -2.391 local terms energy: -378.751981 where: bonds (distance) C4'-P energy: -76.866 bonds (distance) P-C4' energy: -67.575 flat angles C4'-P-C4' energy: -86.846 flat angles P-C4'-P energy: -45.604 tors. eta vs tors. theta energy: -101.862 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -1321.567304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.567304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.545508 (E_RNA) where: Base-Base interactions energy: -947.642 where: short stacking energy: -362.605 Base-Backbone interact. energy: -0.886 local terms energy: -374.017544 where: bonds (distance) C4'-P energy: -71.826 bonds (distance) P-C4' energy: -66.881 flat angles C4'-P-C4' energy: -86.115 flat angles P-C4'-P energy: -49.317 tors. eta vs tors. theta energy: -99.878 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -1245.881461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.881461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.324110 (E_RNA) where: Base-Base interactions energy: -890.185 where: short stacking energy: -377.425 Base-Backbone interact. energy: -2.878 local terms energy: -358.261978 where: bonds (distance) C4'-P energy: -60.805 bonds (distance) P-C4' energy: -71.118 flat angles C4'-P-C4' energy: -76.407 flat angles P-C4'-P energy: -52.883 tors. eta vs tors. theta energy: -97.049 Dist. restrs. and SS energy: 5.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -1228.119960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.119960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.234497 (E_RNA) where: Base-Base interactions energy: -876.664 where: short stacking energy: -380.124 Base-Backbone interact. energy: 1.636 local terms energy: -356.206504 where: bonds (distance) C4'-P energy: -65.941 bonds (distance) P-C4' energy: -67.078 flat angles C4'-P-C4' energy: -77.181 flat angles P-C4'-P energy: -43.493 tors. eta vs tors. theta energy: -102.513 Dist. restrs. and SS energy: 3.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -1130.848105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.848105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.324563 (E_RNA) where: Base-Base interactions energy: -785.873 where: short stacking energy: -329.765 Base-Backbone interact. energy: -0.260 local terms energy: -346.191243 where: bonds (distance) C4'-P energy: -60.951 bonds (distance) P-C4' energy: -73.110 flat angles C4'-P-C4' energy: -78.351 flat angles P-C4'-P energy: -47.148 tors. eta vs tors. theta energy: -86.632 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -1098.589741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.589741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.212721 (E_RNA) where: Base-Base interactions energy: -774.613 where: short stacking energy: -332.377 Base-Backbone interact. energy: 0.904 local terms energy: -326.503724 where: bonds (distance) C4'-P energy: -58.241 bonds (distance) P-C4' energy: -60.754 flat angles C4'-P-C4' energy: -67.686 flat angles P-C4'-P energy: -49.309 tors. eta vs tors. theta energy: -90.514 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -1070.378418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.378418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.809770 (E_RNA) where: Base-Base interactions energy: -772.448 where: short stacking energy: -305.861 Base-Backbone interact. energy: -0.803 local terms energy: -298.559530 where: bonds (distance) C4'-P energy: -53.978 bonds (distance) P-C4' energy: -57.979 flat angles C4'-P-C4' energy: -77.836 flat angles P-C4'-P energy: -34.830 tors. eta vs tors. theta energy: -73.937 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -983.144946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.144946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.109930 (E_RNA) where: Base-Base interactions energy: -722.347 where: short stacking energy: -270.381 Base-Backbone interact. energy: 4.427 local terms energy: -275.190479 where: bonds (distance) C4'-P energy: -43.312 bonds (distance) P-C4' energy: -68.075 flat angles C4'-P-C4' energy: -56.101 flat angles P-C4'-P energy: -44.466 tors. eta vs tors. theta energy: -63.237 Dist. restrs. and SS energy: 9.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -932.372519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.372519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.224826 (E_RNA) where: Base-Base interactions energy: -673.038 where: short stacking energy: -264.972 Base-Backbone interact. energy: -1.229 local terms energy: -270.957810 where: bonds (distance) C4'-P energy: -49.237 bonds (distance) P-C4' energy: -60.327 flat angles C4'-P-C4' energy: -71.712 flat angles P-C4'-P energy: -32.806 tors. eta vs tors. theta energy: -56.875 Dist. restrs. and SS energy: 12.852 (S_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: 121 Temperature: 0.900000 Total energy: -1322.667745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.667745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.921021 (E_RNA) where: Base-Base interactions energy: -908.803 where: short stacking energy: -389.915 Base-Backbone interact. energy: -1.785 local terms energy: -413.333337 where: bonds (distance) C4'-P energy: -78.088 bonds (distance) P-C4' energy: -80.497 flat angles C4'-P-C4' energy: -85.609 flat angles P-C4'-P energy: -57.926 tors. eta vs tors. theta energy: -111.213 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1342.768107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.768107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.654573 (E_RNA) where: Base-Base interactions energy: -948.090 where: short stacking energy: -402.611 Base-Backbone interact. energy: -0.905 local terms energy: -394.660097 where: bonds (distance) C4'-P energy: -77.660 bonds (distance) P-C4' energy: -76.441 flat angles C4'-P-C4' energy: -86.786 flat angles P-C4'-P energy: -47.889 tors. eta vs tors. theta energy: -105.885 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -1291.258529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.258529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.649658 (E_RNA) where: Base-Base interactions energy: -912.571 where: short stacking energy: -375.793 Base-Backbone interact. energy: -1.327 local terms energy: -378.751272 where: bonds (distance) C4'-P energy: -73.593 bonds (distance) P-C4' energy: -79.484 flat angles C4'-P-C4' energy: -76.696 flat angles P-C4'-P energy: -50.112 tors. eta vs tors. theta energy: -98.866 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -1258.779300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.779300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.924022 (E_RNA) where: Base-Base interactions energy: -869.989 where: short stacking energy: -366.902 Base-Backbone interact. energy: -2.323 local terms energy: -392.612676 where: bonds (distance) C4'-P energy: -82.077 bonds (distance) P-C4' energy: -61.007 flat angles C4'-P-C4' energy: -85.537 flat angles P-C4'-P energy: -57.112 tors. eta vs tors. theta energy: -106.880 Dist. restrs. and SS energy: 6.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -1219.758702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.758702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.934441 (E_RNA) where: Base-Base interactions energy: -867.945 where: short stacking energy: -377.480 Base-Backbone interact. energy: -2.115 local terms energy: -355.874319 where: bonds (distance) C4'-P energy: -67.622 bonds (distance) P-C4' energy: -68.377 flat angles C4'-P-C4' energy: -68.773 flat angles P-C4'-P energy: -48.521 tors. eta vs tors. theta energy: -102.581 Dist. restrs. and SS energy: 6.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -1138.384671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.384671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.288678 (E_RNA) where: Base-Base interactions energy: -818.544 where: short stacking energy: -337.877 Base-Backbone interact. energy: 0.018 local terms energy: -321.762771 where: bonds (distance) C4'-P energy: -46.261 bonds (distance) P-C4' energy: -73.580 flat angles C4'-P-C4' energy: -72.064 flat angles P-C4'-P energy: -45.741 tors. eta vs tors. theta energy: -84.117 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -1114.866290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.866290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.649029 (E_RNA) where: Base-Base interactions energy: -764.821 where: short stacking energy: -306.829 Base-Backbone interact. energy: -0.465 local terms energy: -352.362824 where: bonds (distance) C4'-P energy: -69.878 bonds (distance) P-C4' energy: -70.502 flat angles C4'-P-C4' energy: -76.578 flat angles P-C4'-P energy: -49.292 tors. eta vs tors. theta energy: -86.113 Dist. restrs. and SS energy: 2.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -1059.242039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.242039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.583447 (E_RNA) where: Base-Base interactions energy: -756.189 where: short stacking energy: -291.479 Base-Backbone interact. energy: -0.960 local terms energy: -304.433568 where: bonds (distance) C4'-P energy: -62.097 bonds (distance) P-C4' energy: -55.226 flat angles C4'-P-C4' energy: -61.894 flat angles P-C4'-P energy: -49.435 tors. eta vs tors. theta energy: -75.782 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -985.563083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.563083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.746940 (E_RNA) where: Base-Base interactions energy: -691.438 where: short stacking energy: -287.415 Base-Backbone interact. energy: 2.202 local terms energy: -302.511158 where: bonds (distance) C4'-P energy: -62.174 bonds (distance) P-C4' energy: -77.052 flat angles C4'-P-C4' energy: -64.771 flat angles P-C4'-P energy: -37.687 tors. eta vs tors. theta energy: -60.828 Dist. restrs. and SS energy: 6.184 (S_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: 121 Temperature: 1.350000 Total energy: -945.101243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.101243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.390023 (E_RNA) where: Base-Base interactions energy: -673.987 where: short stacking energy: -262.535 Base-Backbone interact. energy: -0.571 local terms energy: -273.831859 where: bonds (distance) C4'-P energy: -59.558 bonds (distance) P-C4' energy: -64.333 flat angles C4'-P-C4' energy: -49.620 flat angles P-C4'-P energy: -34.029 tors. eta vs tors. theta energy: -66.292 Dist. restrs. and SS energy: 3.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1348.595662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.595662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.242331 (E_RNA) where: Base-Base interactions energy: -952.481 where: short stacking energy: -406.229 Base-Backbone interact. energy: -1.412 local terms energy: -396.349545 where: bonds (distance) C4'-P energy: -73.845 bonds (distance) P-C4' energy: -80.602 flat angles C4'-P-C4' energy: -74.818 flat angles P-C4'-P energy: -57.909 tors. eta vs tors. theta energy: -109.175 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1279.202764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.202764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.205602 (E_RNA) where: Base-Base interactions energy: -889.135 where: short stacking energy: -401.310 Base-Backbone interact. energy: -0.726 local terms energy: -396.344405 where: bonds (distance) C4'-P energy: -69.309 bonds (distance) P-C4' energy: -77.696 flat angles C4'-P-C4' energy: -84.173 flat angles P-C4'-P energy: -55.172 tors. eta vs tors. theta energy: -109.995 Dist. restrs. and SS energy: 7.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -1309.283568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.283568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.907133 (E_RNA) where: Base-Base interactions energy: -912.569 where: short stacking energy: -388.441 Base-Backbone interact. energy: 0.530 local terms energy: -397.867466 where: bonds (distance) C4'-P energy: -78.826 bonds (distance) P-C4' energy: -76.329 flat angles C4'-P-C4' energy: -79.929 flat angles P-C4'-P energy: -57.932 tors. eta vs tors. theta energy: -104.851 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -1236.103579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.103579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.872112 (E_RNA) where: Base-Base interactions energy: -883.936 where: short stacking energy: -349.957 Base-Backbone interact. energy: -1.744 local terms energy: -352.191450 where: bonds (distance) C4'-P energy: -58.801 bonds (distance) P-C4' energy: -73.060 flat angles C4'-P-C4' energy: -75.828 flat angles P-C4'-P energy: -50.533 tors. eta vs tors. theta energy: -93.969 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -1206.293148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.293148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.842091 (E_RNA) where: Base-Base interactions energy: -845.628 where: short stacking energy: -349.128 Base-Backbone interact. energy: 3.608 local terms energy: -370.821951 where: bonds (distance) C4'-P energy: -60.942 bonds (distance) P-C4' energy: -71.844 flat angles C4'-P-C4' energy: -80.641 flat angles P-C4'-P energy: -53.140 tors. eta vs tors. theta energy: -104.255 Dist. restrs. and SS energy: 6.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -1153.745075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.745075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.788627 (E_RNA) where: Base-Base interactions energy: -809.805 where: short stacking energy: -327.612 Base-Backbone interact. energy: 1.112 local terms energy: -346.095250 where: bonds (distance) C4'-P energy: -65.923 bonds (distance) P-C4' energy: -75.529 flat angles C4'-P-C4' energy: -71.465 flat angles P-C4'-P energy: -47.544 tors. eta vs tors. theta energy: -85.634 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -1083.723619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.723619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.673681 (E_RNA) where: Base-Base interactions energy: -757.920 where: short stacking energy: -307.436 Base-Backbone interact. energy: -1.027 local terms energy: -326.726341 where: bonds (distance) C4'-P energy: -58.473 bonds (distance) P-C4' energy: -65.114 flat angles C4'-P-C4' energy: -78.737 flat angles P-C4'-P energy: -48.892 tors. eta vs tors. theta energy: -75.510 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -1041.251941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.251941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.995281 (E_RNA) where: Base-Base interactions energy: -729.477 where: short stacking energy: -280.995 Base-Backbone interact. energy: 0.263 local terms energy: -314.781678 where: bonds (distance) C4'-P energy: -58.998 bonds (distance) P-C4' energy: -72.722 flat angles C4'-P-C4' energy: -62.164 flat angles P-C4'-P energy: -41.008 tors. eta vs tors. theta energy: -79.890 Dist. restrs. and SS energy: 2.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -988.721115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.721115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.538141 (E_RNA) where: Base-Base interactions energy: -717.032 where: short stacking energy: -292.038 Base-Backbone interact. energy: 3.537 local terms energy: -277.043262 where: bonds (distance) C4'-P energy: -60.073 bonds (distance) P-C4' energy: -51.241 flat angles C4'-P-C4' energy: -59.088 flat angles P-C4'-P energy: -41.352 tors. eta vs tors. theta energy: -65.289 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -929.870529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.870529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.563744 (E_RNA) where: Base-Base interactions energy: -670.778 where: short stacking energy: -277.483 Base-Backbone interact. energy: -0.722 local terms energy: -262.063365 where: bonds (distance) C4'-P energy: -64.025 bonds (distance) P-C4' energy: -51.957 flat angles C4'-P-C4' energy: -66.374 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -59.381 Dist. restrs. and SS energy: 3.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1348.013542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.013542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.845910 (E_RNA) where: Base-Base interactions energy: -943.036 where: short stacking energy: -419.668 Base-Backbone interact. energy: -2.220 local terms energy: -403.589975 where: bonds (distance) C4'-P energy: -68.176 bonds (distance) P-C4' energy: -82.842 flat angles C4'-P-C4' energy: -83.917 flat angles P-C4'-P energy: -56.088 tors. eta vs tors. theta energy: -112.567 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1349.666043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.666043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.524054 (E_RNA) where: Base-Base interactions energy: -977.507 where: short stacking energy: -403.622 Base-Backbone interact. energy: 0.530 local terms energy: -373.547718 where: bonds (distance) C4'-P energy: -60.537 bonds (distance) P-C4' energy: -72.164 flat angles C4'-P-C4' energy: -74.915 flat angles P-C4'-P energy: -63.267 tors. eta vs tors. theta energy: -102.665 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -1277.135849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.135849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.045341 (E_RNA) where: Base-Base interactions energy: -875.695 where: short stacking energy: -394.597 Base-Backbone interact. energy: 0.583 local terms energy: -402.933063 where: bonds (distance) C4'-P energy: -67.543 bonds (distance) P-C4' energy: -72.690 flat angles C4'-P-C4' energy: -92.978 flat angles P-C4'-P energy: -55.284 tors. eta vs tors. theta energy: -114.439 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -1224.756669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.756669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.754605 (E_RNA) where: Base-Base interactions energy: -857.467 where: short stacking energy: -364.826 Base-Backbone interact. energy: 3.495 local terms energy: -377.782885 where: bonds (distance) C4'-P energy: -63.142 bonds (distance) P-C4' energy: -71.457 flat angles C4'-P-C4' energy: -81.584 flat angles P-C4'-P energy: -55.959 tors. eta vs tors. theta energy: -105.640 Dist. restrs. and SS energy: 6.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -1224.285388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.285388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.248055 (E_RNA) where: Base-Base interactions energy: -866.818 where: short stacking energy: -371.919 Base-Backbone interact. energy: -1.868 local terms energy: -358.562028 where: bonds (distance) C4'-P energy: -74.002 bonds (distance) P-C4' energy: -61.117 flat angles C4'-P-C4' energy: -77.413 flat angles P-C4'-P energy: -46.397 tors. eta vs tors. theta energy: -99.633 Dist. restrs. and SS energy: 2.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -1200.830232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.830232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.665001 (E_RNA) where: Base-Base interactions energy: -867.944 where: short stacking energy: -355.142 Base-Backbone interact. energy: 0.049 local terms energy: -334.769986 where: bonds (distance) C4'-P energy: -48.779 bonds (distance) P-C4' energy: -69.690 flat angles C4'-P-C4' energy: -76.870 flat angles P-C4'-P energy: -50.261 tors. eta vs tors. theta energy: -89.170 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -1108.450501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.450501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.296054 (E_RNA) where: Base-Base interactions energy: -785.701 where: short stacking energy: -324.060 Base-Backbone interact. energy: -1.653 local terms energy: -325.942018 where: bonds (distance) C4'-P energy: -67.542 bonds (distance) P-C4' energy: -62.227 flat angles C4'-P-C4' energy: -76.421 flat angles P-C4'-P energy: -47.114 tors. eta vs tors. theta energy: -72.637 Dist. restrs. and SS energy: 4.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -1012.471359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.471359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.407550 (E_RNA) where: Base-Base interactions energy: -723.232 where: short stacking energy: -301.426 Base-Backbone interact. energy: -1.858 local terms energy: -291.317599 where: bonds (distance) C4'-P energy: -60.371 bonds (distance) P-C4' energy: -46.368 flat angles C4'-P-C4' energy: -67.512 flat angles P-C4'-P energy: -38.194 tors. eta vs tors. theta energy: -78.872 Dist. restrs. and SS energy: 3.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -941.235501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.235501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.509762 (E_RNA) where: Base-Base interactions energy: -680.231 where: short stacking energy: -277.162 Base-Backbone interact. energy: 3.786 local terms energy: -270.064714 where: bonds (distance) C4'-P energy: -47.215 bonds (distance) P-C4' energy: -75.390 flat angles C4'-P-C4' energy: -56.395 flat angles P-C4'-P energy: -31.291 tors. eta vs tors. theta energy: -59.774 Dist. restrs. and SS energy: 5.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -959.927625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.927625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.216336 (E_RNA) where: Base-Base interactions energy: -694.446 where: short stacking energy: -281.359 Base-Backbone interact. energy: 2.567 local terms energy: -274.337362 where: bonds (distance) C4'-P energy: -56.472 bonds (distance) P-C4' energy: -64.710 flat angles C4'-P-C4' energy: -55.457 flat angles P-C4'-P energy: -34.648 tors. eta vs tors. theta energy: -63.051 Dist. restrs. and SS energy: 6.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1349.556634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.556634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.667194 (E_RNA) where: Base-Base interactions energy: -977.775 where: short stacking energy: -401.703 Base-Backbone interact. energy: -3.048 local terms energy: -369.844137 where: bonds (distance) C4'-P energy: -61.226 bonds (distance) P-C4' energy: -64.821 flat angles C4'-P-C4' energy: -86.739 flat angles P-C4'-P energy: -62.613 tors. eta vs tors. theta energy: -94.445 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1327.200505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.200505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.775527 (E_RNA) where: Base-Base interactions energy: -926.665 where: short stacking energy: -379.544 Base-Backbone interact. energy: -1.132 local terms energy: -400.978944 where: bonds (distance) C4'-P energy: -76.025 bonds (distance) P-C4' energy: -73.228 flat angles C4'-P-C4' energy: -78.030 flat angles P-C4'-P energy: -64.313 tors. eta vs tors. theta energy: -109.382 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -1266.851955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.851955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.449476 (E_RNA) where: Base-Base interactions energy: -876.969 where: short stacking energy: -362.399 Base-Backbone interact. energy: -1.602 local terms energy: -388.878781 where: bonds (distance) C4'-P energy: -77.162 bonds (distance) P-C4' energy: -75.711 flat angles C4'-P-C4' energy: -84.098 flat angles P-C4'-P energy: -54.201 tors. eta vs tors. theta energy: -97.708 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -1224.644840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.644840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.596649 (E_RNA) where: Base-Base interactions energy: -879.837 where: short stacking energy: -383.999 Base-Backbone interact. energy: -0.075 local terms energy: -352.684949 where: bonds (distance) C4'-P energy: -59.322 bonds (distance) P-C4' energy: -64.025 flat angles C4'-P-C4' energy: -77.384 flat angles P-C4'-P energy: -50.910 tors. eta vs tors. theta energy: -101.044 Dist. restrs. and SS energy: 7.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -1227.894308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.894308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.420583 (E_RNA) where: Base-Base interactions energy: -856.777 where: short stacking energy: -348.891 Base-Backbone interact. energy: 1.117 local terms energy: -374.760382 where: bonds (distance) C4'-P energy: -70.721 bonds (distance) P-C4' energy: -79.915 flat angles C4'-P-C4' energy: -77.551 flat angles P-C4'-P energy: -46.325 tors. eta vs tors. theta energy: -100.249 Dist. restrs. and SS energy: 2.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -1138.451669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.451669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.208188 (E_RNA) where: Base-Base interactions energy: -809.091 where: short stacking energy: -333.865 Base-Backbone interact. energy: 0.648 local terms energy: -336.764915 where: bonds (distance) C4'-P energy: -69.148 bonds (distance) P-C4' energy: -59.305 flat angles C4'-P-C4' energy: -71.185 flat angles P-C4'-P energy: -52.967 tors. eta vs tors. theta energy: -84.159 Dist. restrs. and SS energy: 6.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -1099.412806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.412806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.325069 (E_RNA) where: Base-Base interactions energy: -772.265 where: short stacking energy: -331.458 Base-Backbone interact. energy: -0.979 local terms energy: -328.081938 where: bonds (distance) C4'-P energy: -65.443 bonds (distance) P-C4' energy: -56.303 flat angles C4'-P-C4' energy: -78.432 flat angles P-C4'-P energy: -45.199 tors. eta vs tors. theta energy: -82.705 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -1070.974410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.974410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.738953 (E_RNA) where: Base-Base interactions energy: -756.843 where: short stacking energy: -304.569 Base-Backbone interact. energy: 3.590 local terms energy: -320.486243 where: bonds (distance) C4'-P energy: -63.752 bonds (distance) P-C4' energy: -71.620 flat angles C4'-P-C4' energy: -71.543 flat angles P-C4'-P energy: -40.581 tors. eta vs tors. theta energy: -72.991 Dist. restrs. and SS energy: 2.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -1017.816375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.816375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.184710 (E_RNA) where: Base-Base interactions energy: -727.313 where: short stacking energy: -291.283 Base-Backbone interact. energy: 0.610 local terms energy: -301.482054 where: bonds (distance) C4'-P energy: -51.099 bonds (distance) P-C4' energy: -59.209 flat angles C4'-P-C4' energy: -71.748 flat angles P-C4'-P energy: -39.957 tors. eta vs tors. theta energy: -79.470 Dist. restrs. and SS energy: 10.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -949.703696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.703696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.722564 (E_RNA) where: Base-Base interactions energy: -679.873 where: short stacking energy: -268.113 Base-Backbone interact. energy: -1.679 local terms energy: -272.170531 where: bonds (distance) C4'-P energy: -56.271 bonds (distance) P-C4' energy: -54.583 flat angles C4'-P-C4' energy: -67.955 flat angles P-C4'-P energy: -36.583 tors. eta vs tors. theta energy: -56.779 Dist. restrs. and SS energy: 4.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1352.273053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.273053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.946993 (E_RNA) where: Base-Base interactions energy: -941.855 where: short stacking energy: -389.470 Base-Backbone interact. energy: -2.023 local terms energy: -409.069240 where: bonds (distance) C4'-P energy: -82.515 bonds (distance) P-C4' energy: -82.534 flat angles C4'-P-C4' energy: -82.476 flat angles P-C4'-P energy: -55.563 tors. eta vs tors. theta energy: -105.982 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1297.422106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.422106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.218034 (E_RNA) where: Base-Base interactions energy: -917.386 where: short stacking energy: -381.459 Base-Backbone interact. energy: 1.036 local terms energy: -382.867446 where: bonds (distance) C4'-P energy: -73.522 bonds (distance) P-C4' energy: -82.031 flat angles C4'-P-C4' energy: -74.978 flat angles P-C4'-P energy: -50.129 tors. eta vs tors. theta energy: -102.207 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -1260.692605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.692605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.523932 (E_RNA) where: Base-Base interactions energy: -893.631 where: short stacking energy: -367.229 Base-Backbone interact. energy: -0.614 local terms energy: -367.278079 where: bonds (distance) C4'-P energy: -71.012 bonds (distance) P-C4' energy: -64.558 flat angles C4'-P-C4' energy: -77.293 flat angles P-C4'-P energy: -56.555 tors. eta vs tors. theta energy: -97.860 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -1212.021070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.021070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.611674 (E_RNA) where: Base-Base interactions energy: -841.167 where: short stacking energy: -356.649 Base-Backbone interact. energy: 1.916 local terms energy: -381.360438 where: bonds (distance) C4'-P energy: -67.080 bonds (distance) P-C4' energy: -78.406 flat angles C4'-P-C4' energy: -78.475 flat angles P-C4'-P energy: -54.971 tors. eta vs tors. theta energy: -102.429 Dist. restrs. and SS energy: 8.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -1209.317947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.317947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.764689 (E_RNA) where: Base-Base interactions energy: -858.953 where: short stacking energy: -353.069 Base-Backbone interact. energy: -1.921 local terms energy: -352.890551 where: bonds (distance) C4'-P energy: -65.171 bonds (distance) P-C4' energy: -72.653 flat angles C4'-P-C4' energy: -75.348 flat angles P-C4'-P energy: -38.582 tors. eta vs tors. theta energy: -101.137 Dist. restrs. and SS energy: 4.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -1128.869082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.869082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.195326 (E_RNA) where: Base-Base interactions energy: -802.809 where: short stacking energy: -335.901 Base-Backbone interact. energy: -0.350 local terms energy: -327.036248 where: bonds (distance) C4'-P energy: -60.300 bonds (distance) P-C4' energy: -57.645 flat angles C4'-P-C4' energy: -76.311 flat angles P-C4'-P energy: -44.291 tors. eta vs tors. theta energy: -88.490 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -1090.815208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.815208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.652737 (E_RNA) where: Base-Base interactions energy: -766.611 where: short stacking energy: -307.913 Base-Backbone interact. energy: 1.557 local terms energy: -327.598330 where: bonds (distance) C4'-P energy: -68.763 bonds (distance) P-C4' energy: -64.218 flat angles C4'-P-C4' energy: -69.368 flat angles P-C4'-P energy: -45.996 tors. eta vs tors. theta energy: -79.254 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -1076.748873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.748873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.020846 (E_RNA) where: Base-Base interactions energy: -748.315 where: short stacking energy: -303.961 Base-Backbone interact. energy: -2.218 local terms energy: -330.487642 where: bonds (distance) C4'-P energy: -73.637 bonds (distance) P-C4' energy: -63.467 flat angles C4'-P-C4' energy: -73.363 flat angles P-C4'-P energy: -47.290 tors. eta vs tors. theta energy: -72.731 Dist. restrs. and SS energy: 4.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -991.492801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.492801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.935275 (E_RNA) where: Base-Base interactions energy: -696.446 where: short stacking energy: -278.774 Base-Backbone interact. energy: -2.010 local terms energy: -296.479657 where: bonds (distance) C4'-P energy: -51.590 bonds (distance) P-C4' energy: -76.859 flat angles C4'-P-C4' energy: -59.275 flat angles P-C4'-P energy: -37.262 tors. eta vs tors. theta energy: -71.494 Dist. restrs. and SS energy: 3.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -948.003850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.003850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.466709 (E_RNA) where: Base-Base interactions energy: -685.080 where: short stacking energy: -284.539 Base-Backbone interact. energy: -1.190 local terms energy: -264.196185 where: bonds (distance) C4'-P energy: -54.364 bonds (distance) P-C4' energy: -50.246 flat angles C4'-P-C4' energy: -60.762 flat angles P-C4'-P energy: -38.870 tors. eta vs tors. theta energy: -59.955 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1343.707272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.707272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.580407 (E_RNA) where: Base-Base interactions energy: -955.553 where: short stacking energy: -380.704 Base-Backbone interact. energy: 2.527 local terms energy: -391.555059 where: bonds (distance) C4'-P energy: -64.747 bonds (distance) P-C4' energy: -79.504 flat angles C4'-P-C4' energy: -92.302 flat angles P-C4'-P energy: -56.442 tors. eta vs tors. theta energy: -98.560 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1300.414672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.414672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.690913 (E_RNA) where: Base-Base interactions energy: -933.497 where: short stacking energy: -370.691 Base-Backbone interact. energy: -1.128 local terms energy: -367.065896 where: bonds (distance) C4'-P energy: -74.768 bonds (distance) P-C4' energy: -66.233 flat angles C4'-P-C4' energy: -79.578 flat angles P-C4'-P energy: -54.258 tors. eta vs tors. theta energy: -92.228 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -1302.301656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.301656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.286074 (E_RNA) where: Base-Base interactions energy: -918.353 where: short stacking energy: -360.272 Base-Backbone interact. energy: -1.668 local terms energy: -384.265447 where: bonds (distance) C4'-P energy: -78.219 bonds (distance) P-C4' energy: -69.807 flat angles C4'-P-C4' energy: -78.499 flat angles P-C4'-P energy: -58.575 tors. eta vs tors. theta energy: -99.165 Dist. restrs. and SS energy: 1.984 (S_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: -1236.947663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.947663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.606965 (E_RNA) where: Base-Base interactions energy: -867.427 where: short stacking energy: -367.281 Base-Backbone interact. energy: 0.925 local terms energy: -376.104884 where: bonds (distance) C4'-P energy: -64.176 bonds (distance) P-C4' energy: -77.649 flat angles C4'-P-C4' energy: -78.379 flat angles P-C4'-P energy: -51.894 tors. eta vs tors. theta energy: -104.007 Dist. restrs. and SS energy: 5.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -1237.942994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.942994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.601189 (E_RNA) where: Base-Base interactions energy: -863.262 where: short stacking energy: -367.835 Base-Backbone interact. energy: -1.455 local terms energy: -374.884268 where: bonds (distance) C4'-P energy: -63.587 bonds (distance) P-C4' energy: -68.413 flat angles C4'-P-C4' energy: -83.784 flat angles P-C4'-P energy: -59.508 tors. eta vs tors. theta energy: -99.591 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -1126.856859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.856859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.743731 (E_RNA) where: Base-Base interactions energy: -795.489 where: short stacking energy: -328.354 Base-Backbone interact. energy: -1.535 local terms energy: -332.719945 where: bonds (distance) C4'-P energy: -58.287 bonds (distance) P-C4' energy: -68.089 flat angles C4'-P-C4' energy: -72.261 flat angles P-C4'-P energy: -37.879 tors. eta vs tors. theta energy: -96.203 Dist. restrs. and SS energy: 2.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -1104.592621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.592621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.492723 (E_RNA) where: Base-Base interactions energy: -782.140 where: short stacking energy: -317.403 Base-Backbone interact. energy: -0.126 local terms energy: -324.227060 where: bonds (distance) C4'-P energy: -56.346 bonds (distance) P-C4' energy: -63.631 flat angles C4'-P-C4' energy: -80.526 flat angles P-C4'-P energy: -39.843 tors. eta vs tors. theta energy: -83.881 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -1038.871648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.871648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.898663 (E_RNA) where: Base-Base interactions energy: -748.553 where: short stacking energy: -289.300 Base-Backbone interact. energy: 1.606 local terms energy: -295.951467 where: bonds (distance) C4'-P energy: -50.257 bonds (distance) P-C4' energy: -60.843 flat angles C4'-P-C4' energy: -75.177 flat angles P-C4'-P energy: -38.985 tors. eta vs tors. theta energy: -70.689 Dist. restrs. and SS energy: 4.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -963.815650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.815650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.288652 (E_RNA) where: Base-Base interactions energy: -676.614 where: short stacking energy: -286.523 Base-Backbone interact. energy: -2.125 local terms energy: -290.548825 where: bonds (distance) C4'-P energy: -69.240 bonds (distance) P-C4' energy: -56.100 flat angles C4'-P-C4' energy: -64.227 flat angles P-C4'-P energy: -28.127 tors. eta vs tors. theta energy: -72.855 Dist. restrs. and SS energy: 5.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -944.945246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.945246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.867054 (E_RNA) where: Base-Base interactions energy: -670.941 where: short stacking energy: -274.083 Base-Backbone interact. energy: -0.003 local terms energy: -276.922700 where: bonds (distance) C4'-P energy: -49.816 bonds (distance) P-C4' energy: -55.505 flat angles C4'-P-C4' energy: -61.651 flat angles P-C4'-P energy: -40.931 tors. eta vs tors. theta energy: -69.021 Dist. restrs. and SS energy: 2.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1370.116970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.116970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.960713 (E_RNA) where: Base-Base interactions energy: -974.498 where: short stacking energy: -416.223 Base-Backbone interact. energy: -0.078 local terms energy: -396.384690 where: bonds (distance) C4'-P energy: -67.023 bonds (distance) P-C4' energy: -72.338 flat angles C4'-P-C4' energy: -91.008 flat angles P-C4'-P energy: -56.486 tors. eta vs tors. theta energy: -109.529 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -1324.051274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.051274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.092303 (E_RNA) where: Base-Base interactions energy: -932.791 where: short stacking energy: -386.718 Base-Backbone interact. energy: -2.923 local terms energy: -389.377836 where: bonds (distance) C4'-P energy: -76.448 bonds (distance) P-C4' energy: -73.268 flat angles C4'-P-C4' energy: -90.339 flat angles P-C4'-P energy: -51.662 tors. eta vs tors. theta energy: -97.661 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -1302.599867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.599867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.585645 (E_RNA) where: Base-Base interactions energy: -913.543 where: short stacking energy: -370.452 Base-Backbone interact. energy: -0.144 local terms energy: -389.898653 where: bonds (distance) C4'-P energy: -74.758 bonds (distance) P-C4' energy: -80.668 flat angles C4'-P-C4' energy: -81.070 flat angles P-C4'-P energy: -49.811 tors. eta vs tors. theta energy: -103.592 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -1233.550926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.550926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.999430 (E_RNA) where: Base-Base interactions energy: -866.089 where: short stacking energy: -369.318 Base-Backbone interact. energy: 0.338 local terms energy: -370.248082 where: bonds (distance) C4'-P energy: -72.203 bonds (distance) P-C4' energy: -75.190 flat angles C4'-P-C4' energy: -75.668 flat angles P-C4'-P energy: -54.412 tors. eta vs tors. theta energy: -92.775 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -1188.261815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.261815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.200194 (E_RNA) where: Base-Base interactions energy: -838.895 where: short stacking energy: -352.131 Base-Backbone interact. energy: -0.525 local terms energy: -353.780173 where: bonds (distance) C4'-P energy: -69.645 bonds (distance) P-C4' energy: -75.795 flat angles C4'-P-C4' energy: -73.707 flat angles P-C4'-P energy: -47.511 tors. eta vs tors. theta energy: -87.122 Dist. restrs. and SS energy: 4.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -1113.932989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.932989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.977214 (E_RNA) where: Base-Base interactions energy: -787.171 where: short stacking energy: -333.835 Base-Backbone interact. energy: 0.810 local terms energy: -331.615790 where: bonds (distance) C4'-P energy: -67.542 bonds (distance) P-C4' energy: -59.776 flat angles C4'-P-C4' energy: -75.996 flat angles P-C4'-P energy: -31.457 tors. eta vs tors. theta energy: -96.845 Dist. restrs. and SS energy: 4.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -1077.674699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.674699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.832879 (E_RNA) where: Base-Base interactions energy: -751.313 where: short stacking energy: -293.766 Base-Backbone interact. energy: -1.559 local terms energy: -329.960701 where: bonds (distance) C4'-P energy: -59.741 bonds (distance) P-C4' energy: -79.865 flat angles C4'-P-C4' energy: -72.260 flat angles P-C4'-P energy: -43.963 tors. eta vs tors. theta energy: -74.131 Dist. restrs. and SS energy: 5.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -1041.875157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.875157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.255707 (E_RNA) where: Base-Base interactions energy: -709.014 where: short stacking energy: -295.020 Base-Backbone interact. energy: -3.166 local terms energy: -336.076330 where: bonds (distance) C4'-P energy: -68.776 bonds (distance) P-C4' energy: -69.546 flat angles C4'-P-C4' energy: -65.545 flat angles P-C4'-P energy: -50.053 tors. eta vs tors. theta energy: -82.157 Dist. restrs. and SS energy: 6.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -1012.798603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.798603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.617029 (E_RNA) where: Base-Base interactions energy: -720.372 where: short stacking energy: -291.340 Base-Backbone interact. energy: 0.344 local terms energy: -302.589997 where: bonds (distance) C4'-P energy: -76.841 bonds (distance) P-C4' energy: -48.671 flat angles C4'-P-C4' energy: -67.741 flat angles P-C4'-P energy: -36.347 tors. eta vs tors. theta energy: -72.990 Dist. restrs. and SS energy: 9.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -956.206570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.206570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.151680 (E_RNA) where: Base-Base interactions energy: -680.297 where: short stacking energy: -259.409 Base-Backbone interact. energy: -0.967 local terms energy: -275.887162 where: bonds (distance) C4'-P energy: -56.256 bonds (distance) P-C4' energy: -66.124 flat angles C4'-P-C4' energy: -64.224 flat angles P-C4'-P energy: -34.644 tors. eta vs tors. theta energy: -54.639 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1364.116511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.116511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.885980 (E_RNA) where: Base-Base interactions energy: -960.383 where: short stacking energy: -386.185 Base-Backbone interact. energy: -2.844 local terms energy: -401.658489 where: bonds (distance) C4'-P energy: -84.630 bonds (distance) P-C4' energy: -70.780 flat angles C4'-P-C4' energy: -89.082 flat angles P-C4'-P energy: -58.124 tors. eta vs tors. theta energy: -99.043 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1317.741474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.741474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.431594 (E_RNA) where: Base-Base interactions energy: -935.153 where: short stacking energy: -395.770 Base-Backbone interact. energy: -0.217 local terms energy: -384.061069 where: bonds (distance) C4'-P energy: -79.428 bonds (distance) P-C4' energy: -65.014 flat angles C4'-P-C4' energy: -82.403 flat angles P-C4'-P energy: -51.679 tors. eta vs tors. theta energy: -105.537 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -1301.967012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.967012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.949218 (E_RNA) where: Base-Base interactions energy: -934.277 where: short stacking energy: -365.661 Base-Backbone interact. energy: -2.110 local terms energy: -366.561650 where: bonds (distance) C4'-P energy: -66.246 bonds (distance) P-C4' energy: -66.241 flat angles C4'-P-C4' energy: -83.768 flat angles P-C4'-P energy: -50.691 tors. eta vs tors. theta energy: -99.616 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -1256.882800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.882800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.926587 (E_RNA) where: Base-Base interactions energy: -900.109 where: short stacking energy: -378.240 Base-Backbone interact. energy: 0.559 local terms energy: -360.375998 where: bonds (distance) C4'-P energy: -66.440 bonds (distance) P-C4' energy: -67.376 flat angles C4'-P-C4' energy: -70.459 flat angles P-C4'-P energy: -48.979 tors. eta vs tors. theta energy: -107.121 Dist. restrs. and SS energy: 3.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -1193.883352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.883352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.974176 (E_RNA) where: Base-Base interactions energy: -827.820 where: short stacking energy: -352.986 Base-Backbone interact. energy: -1.292 local terms energy: -372.862297 where: bonds (distance) C4'-P energy: -76.411 bonds (distance) P-C4' energy: -58.326 flat angles C4'-P-C4' energy: -86.951 flat angles P-C4'-P energy: -52.041 tors. eta vs tors. theta energy: -99.133 Dist. restrs. and SS energy: 8.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -1110.506814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.506814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.605074 (E_RNA) where: Base-Base interactions energy: -770.545 where: short stacking energy: -346.795 Base-Backbone interact. energy: 0.721 local terms energy: -342.780814 where: bonds (distance) C4'-P energy: -58.293 bonds (distance) P-C4' energy: -66.785 flat angles C4'-P-C4' energy: -80.415 flat angles P-C4'-P energy: -48.095 tors. eta vs tors. theta energy: -89.192 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -1053.474972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.474972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.731572 (E_RNA) where: Base-Base interactions energy: -736.651 where: short stacking energy: -302.059 Base-Backbone interact. energy: 4.223 local terms energy: -326.302906 where: bonds (distance) C4'-P energy: -63.323 bonds (distance) P-C4' energy: -61.866 flat angles C4'-P-C4' energy: -71.246 flat angles P-C4'-P energy: -50.687 tors. eta vs tors. theta energy: -79.181 Dist. restrs. and SS energy: 5.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -1036.205029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.205029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.271599 (E_RNA) where: Base-Base interactions energy: -739.602 where: short stacking energy: -289.619 Base-Backbone interact. energy: -1.104 local terms energy: -298.566262 where: bonds (distance) C4'-P energy: -60.637 bonds (distance) P-C4' energy: -60.524 flat angles C4'-P-C4' energy: -67.190 flat angles P-C4'-P energy: -39.051 tors. eta vs tors. theta energy: -71.164 Dist. restrs. and SS energy: 3.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -976.639832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.639832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.784980 (E_RNA) where: Base-Base interactions energy: -693.025 where: short stacking energy: -285.868 Base-Backbone interact. energy: -1.714 local terms energy: -285.045679 where: bonds (distance) C4'-P energy: -47.378 bonds (distance) P-C4' energy: -55.912 flat angles C4'-P-C4' energy: -73.035 flat angles P-C4'-P energy: -37.302 tors. eta vs tors. theta energy: -71.418 Dist. restrs. and SS energy: 3.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -948.520389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.520389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.227397 (E_RNA) where: Base-Base interactions energy: -667.402 where: short stacking energy: -268.169 Base-Backbone interact. energy: 0.724 local terms energy: -285.550250 where: bonds (distance) C4'-P energy: -58.664 bonds (distance) P-C4' energy: -54.674 flat angles C4'-P-C4' energy: -68.414 flat angles P-C4'-P energy: -36.313 tors. eta vs tors. theta energy: -67.485 Dist. restrs. and SS energy: 3.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1361.043934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.043934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.947503 (E_RNA) where: Base-Base interactions energy: -954.626 where: short stacking energy: -403.438 Base-Backbone interact. energy: -1.311 local terms energy: -406.009986 where: bonds (distance) C4'-P energy: -78.356 bonds (distance) P-C4' energy: -70.662 flat angles C4'-P-C4' energy: -85.870 flat angles P-C4'-P energy: -64.522 tors. eta vs tors. theta energy: -106.600 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1306.108983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.108983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.984000 (E_RNA) where: Base-Base interactions energy: -922.942 where: short stacking energy: -376.674 Base-Backbone interact. energy: 0.130 local terms energy: -386.172878 where: bonds (distance) C4'-P energy: -71.846 bonds (distance) P-C4' energy: -75.055 flat angles C4'-P-C4' energy: -82.902 flat angles P-C4'-P energy: -48.417 tors. eta vs tors. theta energy: -107.953 Dist. restrs. and SS energy: 2.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -1306.210532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.210532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.281412 (E_RNA) where: Base-Base interactions energy: -896.736 where: short stacking energy: -378.471 Base-Backbone interact. energy: 1.107 local terms energy: -413.651813 where: bonds (distance) C4'-P energy: -84.432 bonds (distance) P-C4' energy: -76.895 flat angles C4'-P-C4' energy: -94.206 flat angles P-C4'-P energy: -56.782 tors. eta vs tors. theta energy: -101.336 Dist. restrs. and SS energy: 3.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -1260.392852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.392852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.875277 (E_RNA) where: Base-Base interactions energy: -881.617 where: short stacking energy: -349.063 Base-Backbone interact. energy: -2.206 local terms energy: -379.051901 where: bonds (distance) C4'-P energy: -76.697 bonds (distance) P-C4' energy: -79.855 flat angles C4'-P-C4' energy: -78.182 flat angles P-C4'-P energy: -42.169 tors. eta vs tors. theta energy: -102.149 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -1206.803291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.803291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.693610 (E_RNA) where: Base-Base interactions energy: -857.586 where: short stacking energy: -352.881 Base-Backbone interact. energy: -1.346 local terms energy: -354.760766 where: bonds (distance) C4'-P energy: -56.666 bonds (distance) P-C4' energy: -71.314 flat angles C4'-P-C4' energy: -76.350 flat angles P-C4'-P energy: -51.332 tors. eta vs tors. theta energy: -99.099 Dist. restrs. and SS energy: 6.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -1075.232823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.232823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.163360 (E_RNA) where: Base-Base interactions energy: -743.177 where: short stacking energy: -298.604 Base-Backbone interact. energy: -0.547 local terms energy: -334.438748 where: bonds (distance) C4'-P energy: -65.158 bonds (distance) P-C4' energy: -81.424 flat angles C4'-P-C4' energy: -62.117 flat angles P-C4'-P energy: -49.231 tors. eta vs tors. theta energy: -76.509 Dist. restrs. and SS energy: 2.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -1085.456321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.456321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.445995 (E_RNA) where: Base-Base interactions energy: -763.810 where: short stacking energy: -311.878 Base-Backbone interact. energy: 0.257 local terms energy: -325.892753 where: bonds (distance) C4'-P energy: -66.131 bonds (distance) P-C4' energy: -69.145 flat angles C4'-P-C4' energy: -59.712 flat angles P-C4'-P energy: -42.821 tors. eta vs tors. theta energy: -88.084 Dist. restrs. and SS energy: 3.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -1004.870669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.870669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.087498 (E_RNA) where: Base-Base interactions energy: -692.771 where: short stacking energy: -272.285 Base-Backbone interact. energy: -1.180 local terms energy: -314.136236 where: bonds (distance) C4'-P energy: -60.986 bonds (distance) P-C4' energy: -73.615 flat angles C4'-P-C4' energy: -69.444 flat angles P-C4'-P energy: -42.340 tors. eta vs tors. theta energy: -67.751 Dist. restrs. and SS energy: 3.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -1001.287949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.287949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.493563 (E_RNA) where: Base-Base interactions energy: -722.636 where: short stacking energy: -280.247 Base-Backbone interact. energy: 1.574 local terms energy: -290.430973 where: bonds (distance) C4'-P energy: -48.889 bonds (distance) P-C4' energy: -47.311 flat angles C4'-P-C4' energy: -79.400 flat angles P-C4'-P energy: -42.892 tors. eta vs tors. theta energy: -71.939 Dist. restrs. and SS energy: 10.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -926.077756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.077756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.518774 (E_RNA) where: Base-Base interactions energy: -672.739 where: short stacking energy: -252.763 Base-Backbone interact. energy: 1.091 local terms energy: -256.869792 where: bonds (distance) C4'-P energy: -41.195 bonds (distance) P-C4' energy: -61.324 flat angles C4'-P-C4' energy: -60.364 flat angles P-C4'-P energy: -39.464 tors. eta vs tors. theta energy: -54.521 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1357.258144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.258144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.109460 (E_RNA) where: Base-Base interactions energy: -961.135 where: short stacking energy: -394.944 Base-Backbone interact. energy: -0.556 local terms energy: -396.418540 where: bonds (distance) C4'-P energy: -75.630 bonds (distance) P-C4' energy: -75.170 flat angles C4'-P-C4' energy: -83.050 flat angles P-C4'-P energy: -52.471 tors. eta vs tors. theta energy: -110.097 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1333.899452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.899452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.771352 (E_RNA) where: Base-Base interactions energy: -938.077 where: short stacking energy: -379.111 Base-Backbone interact. energy: -2.038 local terms energy: -394.656185 where: bonds (distance) C4'-P energy: -77.218 bonds (distance) P-C4' energy: -71.644 flat angles C4'-P-C4' energy: -90.976 flat angles P-C4'-P energy: -46.154 tors. eta vs tors. theta energy: -108.666 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -1280.290756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.290756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.987955 (E_RNA) where: Base-Base interactions energy: -896.970 where: short stacking energy: -359.134 Base-Backbone interact. energy: 0.724 local terms energy: -385.741862 where: bonds (distance) C4'-P energy: -71.810 bonds (distance) P-C4' energy: -85.721 flat angles C4'-P-C4' energy: -82.796 flat angles P-C4'-P energy: -48.403 tors. eta vs tors. theta energy: -97.013 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -1252.292225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.292225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.247148 (E_RNA) where: Base-Base interactions energy: -909.392 where: short stacking energy: -367.820 Base-Backbone interact. energy: -0.657 local terms energy: -343.197653 where: bonds (distance) C4'-P energy: -54.099 bonds (distance) P-C4' energy: -64.043 flat angles C4'-P-C4' energy: -70.568 flat angles P-C4'-P energy: -62.226 tors. eta vs tors. theta energy: -92.261 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -1192.756657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.756657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.748729 (E_RNA) where: Base-Base interactions energy: -875.231 where: short stacking energy: -361.479 Base-Backbone interact. energy: -1.989 local terms energy: -323.529508 where: bonds (distance) C4'-P energy: -62.050 bonds (distance) P-C4' energy: -64.764 flat angles C4'-P-C4' energy: -64.163 flat angles P-C4'-P energy: -39.605 tors. eta vs tors. theta energy: -92.948 Dist. restrs. and SS energy: 7.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -1143.615705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.615705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.168287 (E_RNA) where: Base-Base interactions energy: -796.180 where: short stacking energy: -314.514 Base-Backbone interact. energy: -0.695 local terms energy: -348.293280 where: bonds (distance) C4'-P energy: -69.657 bonds (distance) P-C4' energy: -73.053 flat angles C4'-P-C4' energy: -78.229 flat angles P-C4'-P energy: -45.419 tors. eta vs tors. theta energy: -81.935 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -1102.615232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.615232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.656184 (E_RNA) where: Base-Base interactions energy: -770.149 where: short stacking energy: -323.684 Base-Backbone interact. energy: -0.766 local terms energy: -340.740303 where: bonds (distance) C4'-P energy: -66.190 bonds (distance) P-C4' energy: -68.357 flat angles C4'-P-C4' energy: -73.014 flat angles P-C4'-P energy: -51.661 tors. eta vs tors. theta energy: -81.517 Dist. restrs. and SS energy: 9.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -1026.647351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.647351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.059392 (E_RNA) where: Base-Base interactions energy: -719.656 where: short stacking energy: -292.570 Base-Backbone interact. energy: -1.995 local terms energy: -306.407577 where: bonds (distance) C4'-P energy: -57.035 bonds (distance) P-C4' energy: -62.641 flat angles C4'-P-C4' energy: -67.378 flat angles P-C4'-P energy: -51.025 tors. eta vs tors. theta energy: -68.329 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -967.783055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.783055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.665460 (E_RNA) where: Base-Base interactions energy: -679.885 where: short stacking energy: -269.622 Base-Backbone interact. energy: 2.854 local terms energy: -293.634824 where: bonds (distance) C4'-P energy: -61.178 bonds (distance) P-C4' energy: -50.052 flat angles C4'-P-C4' energy: -63.626 flat angles P-C4'-P energy: -47.025 tors. eta vs tors. theta energy: -71.754 Dist. restrs. and SS energy: 2.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -972.596315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.596315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.776258 (E_RNA) where: Base-Base interactions energy: -684.307 where: short stacking energy: -288.608 Base-Backbone interact. energy: -0.950 local terms energy: -289.519307 where: bonds (distance) C4'-P energy: -63.576 bonds (distance) P-C4' energy: -49.996 flat angles C4'-P-C4' energy: -72.218 flat angles P-C4'-P energy: -45.431 tors. eta vs tors. theta energy: -58.298 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1360.755638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.755638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.727785 (E_RNA) where: Base-Base interactions energy: -964.845 where: short stacking energy: -384.190 Base-Backbone interact. energy: 0.434 local terms energy: -400.316339 where: bonds (distance) C4'-P energy: -74.789 bonds (distance) P-C4' energy: -86.133 flat angles C4'-P-C4' energy: -76.519 flat angles P-C4'-P energy: -59.997 tors. eta vs tors. theta energy: -102.878 Dist. restrs. and SS energy: 3.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1322.596158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.596158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.700763 (E_RNA) where: Base-Base interactions energy: -937.941 where: short stacking energy: -381.032 Base-Backbone interact. energy: 0.077 local terms energy: -385.836991 where: bonds (distance) C4'-P energy: -71.021 bonds (distance) P-C4' energy: -73.119 flat angles C4'-P-C4' energy: -80.879 flat angles P-C4'-P energy: -58.055 tors. eta vs tors. theta energy: -102.763 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -1284.307394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.307394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.612265 (E_RNA) where: Base-Base interactions energy: -909.195 where: short stacking energy: -375.258 Base-Backbone interact. energy: 1.189 local terms energy: -378.606100 where: bonds (distance) C4'-P energy: -68.499 bonds (distance) P-C4' energy: -63.432 flat angles C4'-P-C4' energy: -77.676 flat angles P-C4'-P energy: -60.383 tors. eta vs tors. theta energy: -108.617 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -1248.743387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.743387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.456253 (E_RNA) where: Base-Base interactions energy: -903.693 where: short stacking energy: -354.583 Base-Backbone interact. energy: -1.029 local terms energy: -344.733825 where: bonds (distance) C4'-P energy: -64.084 bonds (distance) P-C4' energy: -64.466 flat angles C4'-P-C4' energy: -74.064 flat angles P-C4'-P energy: -52.165 tors. eta vs tors. theta energy: -89.955 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -1189.183101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.183101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.306296 (E_RNA) where: Base-Base interactions energy: -833.782 where: short stacking energy: -332.059 Base-Backbone interact. energy: -0.919 local terms energy: -360.605006 where: bonds (distance) C4'-P energy: -64.707 bonds (distance) P-C4' energy: -77.679 flat angles C4'-P-C4' energy: -75.315 flat angles P-C4'-P energy: -50.863 tors. eta vs tors. theta energy: -92.040 Dist. restrs. and SS energy: 6.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -1169.568614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.568614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.749030 (E_RNA) where: Base-Base interactions energy: -793.836 where: short stacking energy: -338.042 Base-Backbone interact. energy: 2.529 local terms energy: -381.442311 where: bonds (distance) C4'-P energy: -78.100 bonds (distance) P-C4' energy: -75.439 flat angles C4'-P-C4' energy: -82.696 flat angles P-C4'-P energy: -50.788 tors. eta vs tors. theta energy: -94.420 Dist. restrs. and SS energy: 3.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -1094.512395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.512395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.900288 (E_RNA) where: Base-Base interactions energy: -779.605 where: short stacking energy: -313.571 Base-Backbone interact. energy: 5.411 local terms energy: -322.706540 where: bonds (distance) C4'-P energy: -50.626 bonds (distance) P-C4' energy: -61.462 flat angles C4'-P-C4' energy: -70.699 flat angles P-C4'-P energy: -59.960 tors. eta vs tors. theta energy: -79.958 Dist. restrs. and SS energy: 2.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -1053.756199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.756199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.097245 (E_RNA) where: Base-Base interactions energy: -744.862 where: short stacking energy: -292.864 Base-Backbone interact. energy: -0.354 local terms energy: -309.881491 where: bonds (distance) C4'-P energy: -51.014 bonds (distance) P-C4' energy: -54.987 flat angles C4'-P-C4' energy: -74.458 flat angles P-C4'-P energy: -51.690 tors. eta vs tors. theta energy: -77.733 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -974.434982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.434982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.750801 (E_RNA) where: Base-Base interactions energy: -666.738 where: short stacking energy: -255.558 Base-Backbone interact. energy: -0.066 local terms energy: -310.946272 where: bonds (distance) C4'-P energy: -50.218 bonds (distance) P-C4' energy: -67.113 flat angles C4'-P-C4' energy: -68.119 flat angles P-C4'-P energy: -64.462 tors. eta vs tors. theta energy: -61.034 Dist. restrs. and SS energy: 3.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -955.511838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.511838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.561086 (E_RNA) where: Base-Base interactions energy: -679.652 where: short stacking energy: -273.969 Base-Backbone interact. energy: -1.560 local terms energy: -286.349262 where: bonds (distance) C4'-P energy: -47.166 bonds (distance) P-C4' energy: -55.558 flat angles C4'-P-C4' energy: -77.898 flat angles P-C4'-P energy: -44.359 tors. eta vs tors. theta energy: -61.368 Dist. restrs. and SS energy: 12.049 (S_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: 132 Temperature: 0.900000 Total energy: -1349.876090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.876090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.697910 (E_RNA) where: Base-Base interactions energy: -958.295 where: short stacking energy: -373.820 Base-Backbone interact. energy: -1.621 local terms energy: -390.782159 where: bonds (distance) C4'-P energy: -74.267 bonds (distance) P-C4' energy: -69.962 flat angles C4'-P-C4' energy: -82.541 flat angles P-C4'-P energy: -52.776 tors. eta vs tors. theta energy: -111.236 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1340.456372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.456372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.242118 (E_RNA) where: Base-Base interactions energy: -953.242 where: short stacking energy: -377.730 Base-Backbone interact. energy: -3.597 local terms energy: -384.402599 where: bonds (distance) C4'-P energy: -76.522 bonds (distance) P-C4' energy: -72.273 flat angles C4'-P-C4' energy: -80.173 flat angles P-C4'-P energy: -53.738 tors. eta vs tors. theta energy: -101.696 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -1287.465358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.465358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.457659 (E_RNA) where: Base-Base interactions energy: -910.792 where: short stacking energy: -363.267 Base-Backbone interact. energy: 0.582 local terms energy: -378.246931 where: bonds (distance) C4'-P energy: -80.455 bonds (distance) P-C4' energy: -74.333 flat angles C4'-P-C4' energy: -83.001 flat angles P-C4'-P energy: -48.548 tors. eta vs tors. theta energy: -91.910 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -1270.511272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.511272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.245118 (E_RNA) where: Base-Base interactions energy: -881.536 where: short stacking energy: -358.856 Base-Backbone interact. energy: -1.582 local terms energy: -388.126641 where: bonds (distance) C4'-P energy: -73.103 bonds (distance) P-C4' energy: -78.011 flat angles C4'-P-C4' energy: -80.445 flat angles P-C4'-P energy: -48.582 tors. eta vs tors. theta energy: -107.985 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -1199.034155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.034155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.784098 (E_RNA) where: Base-Base interactions energy: -828.797 where: short stacking energy: -345.945 Base-Backbone interact. energy: 0.807 local terms energy: -381.794028 where: bonds (distance) C4'-P energy: -67.825 bonds (distance) P-C4' energy: -77.779 flat angles C4'-P-C4' energy: -80.086 flat angles P-C4'-P energy: -49.185 tors. eta vs tors. theta energy: -106.920 Dist. restrs. and SS energy: 10.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -1149.353972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.353972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.753659 (E_RNA) where: Base-Base interactions energy: -827.909 where: short stacking energy: -335.096 Base-Backbone interact. energy: -0.853 local terms energy: -321.991057 where: bonds (distance) C4'-P energy: -60.070 bonds (distance) P-C4' energy: -60.675 flat angles C4'-P-C4' energy: -70.207 flat angles P-C4'-P energy: -41.723 tors. eta vs tors. theta energy: -89.315 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -1079.314468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.314468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.813010 (E_RNA) where: Base-Base interactions energy: -754.813 where: short stacking energy: -319.456 Base-Backbone interact. energy: -1.263 local terms energy: -326.736545 where: bonds (distance) C4'-P energy: -66.769 bonds (distance) P-C4' energy: -58.609 flat angles C4'-P-C4' energy: -73.961 flat angles P-C4'-P energy: -53.837 tors. eta vs tors. theta energy: -73.560 Dist. restrs. and SS energy: 3.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -1004.283054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.283054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.937160 (E_RNA) where: Base-Base interactions energy: -714.367 where: short stacking energy: -289.665 Base-Backbone interact. energy: -1.143 local terms energy: -296.427419 where: bonds (distance) C4'-P energy: -53.092 bonds (distance) P-C4' energy: -53.840 flat angles C4'-P-C4' energy: -78.159 flat angles P-C4'-P energy: -39.183 tors. eta vs tors. theta energy: -72.153 Dist. restrs. and SS energy: 7.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -981.772416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.772416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.690630 (E_RNA) where: Base-Base interactions energy: -686.737 where: short stacking energy: -300.784 Base-Backbone interact. energy: 1.293 local terms energy: -299.246465 where: bonds (distance) C4'-P energy: -49.746 bonds (distance) P-C4' energy: -69.342 flat angles C4'-P-C4' energy: -59.618 flat angles P-C4'-P energy: -42.282 tors. eta vs tors. theta energy: -78.258 Dist. restrs. and SS energy: 2.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -976.080760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.080760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.730760 (E_RNA) where: Base-Base interactions energy: -716.751 where: short stacking energy: -283.484 Base-Backbone interact. energy: -0.276 local terms energy: -262.703013 where: bonds (distance) C4'-P energy: -48.281 bonds (distance) P-C4' energy: -42.729 flat angles C4'-P-C4' energy: -70.312 flat angles P-C4'-P energy: -31.693 tors. eta vs tors. theta energy: -69.688 Dist. restrs. and SS energy: 3.650 (S_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: 133 Temperature: 0.900000 Total energy: -1368.877322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.877322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.084707 (E_RNA) where: Base-Base interactions energy: -968.669 where: short stacking energy: -387.679 Base-Backbone interact. energy: -2.408 local terms energy: -399.008530 where: bonds (distance) C4'-P energy: -67.927 bonds (distance) P-C4' energy: -81.922 flat angles C4'-P-C4' energy: -85.549 flat angles P-C4'-P energy: -56.277 tors. eta vs tors. theta energy: -107.333 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1343.142352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.142352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.206710 (E_RNA) where: Base-Base interactions energy: -951.436 where: short stacking energy: -387.724 Base-Backbone interact. energy: -1.034 local terms energy: -391.737177 where: bonds (distance) C4'-P energy: -65.495 bonds (distance) P-C4' energy: -74.196 flat angles C4'-P-C4' energy: -87.912 flat angles P-C4'-P energy: -56.530 tors. eta vs tors. theta energy: -107.604 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -1288.096002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.096002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.890970 (E_RNA) where: Base-Base interactions energy: -932.275 where: short stacking energy: -369.188 Base-Backbone interact. energy: 2.320 local terms energy: -359.936160 where: bonds (distance) C4'-P energy: -69.053 bonds (distance) P-C4' energy: -69.339 flat angles C4'-P-C4' energy: -81.165 flat angles P-C4'-P energy: -45.791 tors. eta vs tors. theta energy: -94.588 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -1211.969468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.969468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.176228 (E_RNA) where: Base-Base interactions energy: -882.010 where: short stacking energy: -358.864 Base-Backbone interact. energy: 7.011 local terms energy: -344.177053 where: bonds (distance) C4'-P energy: -67.680 bonds (distance) P-C4' energy: -73.586 flat angles C4'-P-C4' energy: -65.912 flat angles P-C4'-P energy: -52.807 tors. eta vs tors. theta energy: -84.192 Dist. restrs. and SS energy: 7.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -1229.370808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.370808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.922672 (E_RNA) where: Base-Base interactions energy: -871.626 where: short stacking energy: -360.042 Base-Backbone interact. energy: -2.788 local terms energy: -357.508047 where: bonds (distance) C4'-P energy: -74.367 bonds (distance) P-C4' energy: -53.618 flat angles C4'-P-C4' energy: -78.386 flat angles P-C4'-P energy: -49.759 tors. eta vs tors. theta energy: -101.378 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -1155.868704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.868704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.397816 (E_RNA) where: Base-Base interactions energy: -800.804 where: short stacking energy: -343.826 Base-Backbone interact. energy: 3.418 local terms energy: -360.011886 where: bonds (distance) C4'-P energy: -63.250 bonds (distance) P-C4' energy: -63.820 flat angles C4'-P-C4' energy: -82.657 flat angles P-C4'-P energy: -62.299 tors. eta vs tors. theta energy: -87.985 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -1093.871872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.871872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.400283 (E_RNA) where: Base-Base interactions energy: -770.639 where: short stacking energy: -301.234 Base-Backbone interact. energy: -0.295 local terms energy: -324.466265 where: bonds (distance) C4'-P energy: -49.323 bonds (distance) P-C4' energy: -81.387 flat angles C4'-P-C4' energy: -75.433 flat angles P-C4'-P energy: -40.265 tors. eta vs tors. theta energy: -78.059 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -1040.120008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.120008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.473231 (E_RNA) where: Base-Base interactions energy: -734.041 where: short stacking energy: -298.081 Base-Backbone interact. energy: 3.400 local terms energy: -315.832021 where: bonds (distance) C4'-P energy: -63.889 bonds (distance) P-C4' energy: -74.697 flat angles C4'-P-C4' energy: -62.448 flat angles P-C4'-P energy: -40.029 tors. eta vs tors. theta energy: -74.769 Dist. restrs. and SS energy: 6.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -1022.716847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.716847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.572299 (E_RNA) where: Base-Base interactions energy: -697.151 where: short stacking energy: -277.874 Base-Backbone interact. energy: -1.822 local terms energy: -324.599076 where: bonds (distance) C4'-P energy: -57.041 bonds (distance) P-C4' energy: -73.754 flat angles C4'-P-C4' energy: -71.774 flat angles P-C4'-P energy: -37.888 tors. eta vs tors. theta energy: -84.141 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -961.902702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.902702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.694558 (E_RNA) where: Base-Base interactions energy: -687.313 where: short stacking energy: -285.885 Base-Backbone interact. energy: -0.494 local terms energy: -275.887985 where: bonds (distance) C4'-P energy: -56.600 bonds (distance) P-C4' energy: -61.527 flat angles C4'-P-C4' energy: -62.299 flat angles P-C4'-P energy: -32.471 tors. eta vs tors. theta energy: -62.992 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1369.969953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.969953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.253445 (E_RNA) where: Base-Base interactions energy: -954.936 where: short stacking energy: -409.524 Base-Backbone interact. energy: 0.157 local terms energy: -417.475000 where: bonds (distance) C4'-P energy: -83.967 bonds (distance) P-C4' energy: -74.275 flat angles C4'-P-C4' energy: -86.533 flat angles P-C4'-P energy: -62.419 tors. eta vs tors. theta energy: -110.281 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1309.520381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.520381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.318867 (E_RNA) where: Base-Base interactions energy: -930.095 where: short stacking energy: -388.754 Base-Backbone interact. energy: -1.012 local terms energy: -380.211600 where: bonds (distance) C4'-P energy: -73.273 bonds (distance) P-C4' energy: -74.070 flat angles C4'-P-C4' energy: -86.094 flat angles P-C4'-P energy: -45.879 tors. eta vs tors. theta energy: -100.895 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -1290.391134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.391134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.751298 (E_RNA) where: Base-Base interactions energy: -902.992 where: short stacking energy: -370.471 Base-Backbone interact. energy: -1.511 local terms energy: -387.248894 where: bonds (distance) C4'-P energy: -75.744 bonds (distance) P-C4' energy: -75.585 flat angles C4'-P-C4' energy: -78.220 flat angles P-C4'-P energy: -55.918 tors. eta vs tors. theta energy: -101.782 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -1215.529861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.529861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.601390 (E_RNA) where: Base-Base interactions energy: -873.269 where: short stacking energy: -363.654 Base-Backbone interact. energy: -0.579 local terms energy: -350.754102 where: bonds (distance) C4'-P energy: -61.560 bonds (distance) P-C4' energy: -65.064 flat angles C4'-P-C4' energy: -85.143 flat angles P-C4'-P energy: -40.493 tors. eta vs tors. theta energy: -98.494 Dist. restrs. and SS energy: 9.072 (S_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: 134 Temperature: 1.100000 Total energy: -1203.649998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.649998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.777720 (E_RNA) where: Base-Base interactions energy: -837.909 where: short stacking energy: -353.435 Base-Backbone interact. energy: -1.118 local terms energy: -366.750243 where: bonds (distance) C4'-P energy: -71.905 bonds (distance) P-C4' energy: -58.159 flat angles C4'-P-C4' energy: -79.598 flat angles P-C4'-P energy: -52.426 tors. eta vs tors. theta energy: -104.663 Dist. restrs. and SS energy: 2.128 (S_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: 134 Temperature: 1.150000 Total energy: -1159.875303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.875303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.462793 (E_RNA) where: Base-Base interactions energy: -803.580 where: short stacking energy: -351.193 Base-Backbone interact. energy: -2.109 local terms energy: -356.773908 where: bonds (distance) C4'-P energy: -66.551 bonds (distance) P-C4' energy: -64.685 flat angles C4'-P-C4' energy: -77.577 flat angles P-C4'-P energy: -49.446 tors. eta vs tors. theta energy: -98.515 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -1083.199986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.199986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.379715 (E_RNA) where: Base-Base interactions energy: -771.732 where: short stacking energy: -311.267 Base-Backbone interact. energy: -0.527 local terms energy: -312.120676 where: bonds (distance) C4'-P energy: -65.308 bonds (distance) P-C4' energy: -70.349 flat angles C4'-P-C4' energy: -63.268 flat angles P-C4'-P energy: -39.188 tors. eta vs tors. theta energy: -74.008 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -1061.679771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.679771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.807637 (E_RNA) where: Base-Base interactions energy: -766.499 where: short stacking energy: -325.059 Base-Backbone interact. energy: 0.848 local terms energy: -298.156761 where: bonds (distance) C4'-P energy: -63.441 bonds (distance) P-C4' energy: -63.729 flat angles C4'-P-C4' energy: -52.523 flat angles P-C4'-P energy: -37.630 tors. eta vs tors. theta energy: -80.834 Dist. restrs. and SS energy: 2.128 (S_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: 134 Temperature: 1.300000 Total energy: -1019.493147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.493147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.839227 (E_RNA) where: Base-Base interactions energy: -710.662 where: short stacking energy: -287.602 Base-Backbone interact. energy: 5.084 local terms energy: -319.261256 where: bonds (distance) C4'-P energy: -54.804 bonds (distance) P-C4' energy: -71.402 flat angles C4'-P-C4' energy: -81.086 flat angles P-C4'-P energy: -41.299 tors. eta vs tors. theta energy: -70.670 Dist. restrs. and SS energy: 5.346 (S_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: 134 Temperature: 1.350000 Total energy: -921.337053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.337053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.669720 (E_RNA) where: Base-Base interactions energy: -648.257 where: short stacking energy: -262.600 Base-Backbone interact. energy: -0.897 local terms energy: -275.515401 where: bonds (distance) C4'-P energy: -47.459 bonds (distance) P-C4' energy: -59.957 flat angles C4'-P-C4' energy: -70.647 flat angles P-C4'-P energy: -37.392 tors. eta vs tors. theta energy: -60.061 Dist. restrs. and SS energy: 3.333 (S_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: 135 Temperature: 0.900000 Total energy: -1363.699831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.699831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.157517 (E_RNA) where: Base-Base interactions energy: -963.084 where: short stacking energy: -411.699 Base-Backbone interact. energy: -0.805 local terms energy: -401.268785 where: bonds (distance) C4'-P energy: -73.112 bonds (distance) P-C4' energy: -64.257 flat angles C4'-P-C4' energy: -92.518 flat angles P-C4'-P energy: -56.882 tors. eta vs tors. theta energy: -114.501 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1318.019477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.019477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.890991 (E_RNA) where: Base-Base interactions energy: -937.434 where: short stacking energy: -391.941 Base-Backbone interact. energy: -1.122 local terms energy: -381.334825 where: bonds (distance) C4'-P energy: -72.469 bonds (distance) P-C4' energy: -75.294 flat angles C4'-P-C4' energy: -77.959 flat angles P-C4'-P energy: -53.066 tors. eta vs tors. theta energy: -102.546 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -1295.234475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.234475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.382782 (E_RNA) where: Base-Base interactions energy: -932.743 where: short stacking energy: -391.966 Base-Backbone interact. energy: 4.645 local terms energy: -368.283942 where: bonds (distance) C4'-P energy: -65.667 bonds (distance) P-C4' energy: -69.544 flat angles C4'-P-C4' energy: -82.458 flat angles P-C4'-P energy: -53.884 tors. eta vs tors. theta energy: -96.730 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -1278.491903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.491903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.039953 (E_RNA) where: Base-Base interactions energy: -885.731 where: short stacking energy: -375.216 Base-Backbone interact. energy: -1.043 local terms energy: -395.266337 where: bonds (distance) C4'-P energy: -69.856 bonds (distance) P-C4' energy: -76.813 flat angles C4'-P-C4' energy: -79.185 flat angles P-C4'-P energy: -58.689 tors. eta vs tors. theta energy: -110.724 Dist. restrs. and SS energy: 3.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -1198.403825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.403825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.704350 (E_RNA) where: Base-Base interactions energy: -860.331 where: short stacking energy: -348.013 Base-Backbone interact. energy: 2.462 local terms energy: -347.835065 where: bonds (distance) C4'-P energy: -60.217 bonds (distance) P-C4' energy: -67.449 flat angles C4'-P-C4' energy: -82.757 flat angles P-C4'-P energy: -43.927 tors. eta vs tors. theta energy: -93.485 Dist. restrs. and SS energy: 7.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -1133.105584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.105584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.242973 (E_RNA) where: Base-Base interactions energy: -787.536 where: short stacking energy: -327.978 Base-Backbone interact. energy: 0.707 local terms energy: -347.413903 where: bonds (distance) C4'-P energy: -71.887 bonds (distance) P-C4' energy: -62.816 flat angles C4'-P-C4' energy: -78.169 flat angles P-C4'-P energy: -46.741 tors. eta vs tors. theta energy: -87.802 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -1108.288331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.288331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.132990 (E_RNA) where: Base-Base interactions energy: -786.952 where: short stacking energy: -313.393 Base-Backbone interact. energy: -1.084 local terms energy: -323.097137 where: bonds (distance) C4'-P energy: -62.744 bonds (distance) P-C4' energy: -65.890 flat angles C4'-P-C4' energy: -72.017 flat angles P-C4'-P energy: -40.824 tors. eta vs tors. theta energy: -81.623 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -1033.515686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.515686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.556228 (E_RNA) where: Base-Base interactions energy: -734.127 where: short stacking energy: -296.679 Base-Backbone interact. energy: -0.644 local terms energy: -305.784996 where: bonds (distance) C4'-P energy: -62.939 bonds (distance) P-C4' energy: -55.970 flat angles C4'-P-C4' energy: -75.206 flat angles P-C4'-P energy: -39.932 tors. eta vs tors. theta energy: -71.738 Dist. restrs. and SS energy: 7.041 (S_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: 135 Temperature: 1.300000 Total energy: -997.968960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.968960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.791872 (E_RNA) where: Base-Base interactions energy: -711.350 where: short stacking energy: -287.325 Base-Backbone interact. energy: 4.510 local terms energy: -293.952389 where: bonds (distance) C4'-P energy: -45.376 bonds (distance) P-C4' energy: -63.193 flat angles C4'-P-C4' energy: -72.903 flat angles P-C4'-P energy: -42.062 tors. eta vs tors. theta energy: -70.420 Dist. restrs. and SS energy: 2.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -915.865630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.865630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.418311 (E_RNA) where: Base-Base interactions energy: -642.547 where: short stacking energy: -260.421 Base-Backbone interact. energy: 1.105 local terms energy: -284.976839 where: bonds (distance) C4'-P energy: -61.821 bonds (distance) P-C4' energy: -71.597 flat angles C4'-P-C4' energy: -66.393 flat angles P-C4'-P energy: -38.329 tors. eta vs tors. theta energy: -46.836 Dist. restrs. and SS energy: 10.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1358.535661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.535661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.050567 (E_RNA) where: Base-Base interactions energy: -948.784 where: short stacking energy: -400.109 Base-Backbone interact. energy: 0.184 local terms energy: -411.450422 where: bonds (distance) C4'-P energy: -73.278 bonds (distance) P-C4' energy: -75.111 flat angles C4'-P-C4' energy: -87.483 flat angles P-C4'-P energy: -57.527 tors. eta vs tors. theta energy: -118.051 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -1319.876540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.876540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.041576 (E_RNA) where: Base-Base interactions energy: -932.619 where: short stacking energy: -385.984 Base-Backbone interact. energy: 0.677 local terms energy: -389.099341 where: bonds (distance) C4'-P energy: -72.260 bonds (distance) P-C4' energy: -73.978 flat angles C4'-P-C4' energy: -86.190 flat angles P-C4'-P energy: -54.726 tors. eta vs tors. theta energy: -101.945 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -1278.209755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.209755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.505498 (E_RNA) where: Base-Base interactions energy: -905.817 where: short stacking energy: -396.833 Base-Backbone interact. energy: 2.033 local terms energy: -377.721495 where: bonds (distance) C4'-P energy: -61.506 bonds (distance) P-C4' energy: -76.246 flat angles C4'-P-C4' energy: -79.813 flat angles P-C4'-P energy: -50.136 tors. eta vs tors. theta energy: -110.020 Dist. restrs. and SS energy: 3.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -1257.065085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.065085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.068379 (E_RNA) where: Base-Base interactions energy: -882.308 where: short stacking energy: -368.096 Base-Backbone interact. energy: 0.785 local terms energy: -376.545908 where: bonds (distance) C4'-P energy: -69.083 bonds (distance) P-C4' energy: -75.896 flat angles C4'-P-C4' energy: -85.180 flat angles P-C4'-P energy: -47.689 tors. eta vs tors. theta energy: -98.697 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -1207.999781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.999781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.167989 (E_RNA) where: Base-Base interactions energy: -851.497 where: short stacking energy: -341.165 Base-Backbone interact. energy: -0.327 local terms energy: -363.344102 where: bonds (distance) C4'-P energy: -63.066 bonds (distance) P-C4' energy: -62.699 flat angles C4'-P-C4' energy: -82.303 flat angles P-C4'-P energy: -55.133 tors. eta vs tors. theta energy: -100.143 Dist. restrs. and SS energy: 7.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -1136.800936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.800936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.520531 (E_RNA) where: Base-Base interactions energy: -796.926 where: short stacking energy: -331.871 Base-Backbone interact. energy: -0.513 local terms energy: -341.081819 where: bonds (distance) C4'-P energy: -70.708 bonds (distance) P-C4' energy: -68.753 flat angles C4'-P-C4' energy: -74.602 flat angles P-C4'-P energy: -38.657 tors. eta vs tors. theta energy: -88.361 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -1089.346819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.346819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.334641 (E_RNA) where: Base-Base interactions energy: -771.126 where: short stacking energy: -307.529 Base-Backbone interact. energy: -1.340 local terms energy: -317.868527 where: bonds (distance) C4'-P energy: -69.018 bonds (distance) P-C4' energy: -63.842 flat angles C4'-P-C4' energy: -61.448 flat angles P-C4'-P energy: -41.332 tors. eta vs tors. theta energy: -82.229 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -1060.465807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.465807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.861637 (E_RNA) where: Base-Base interactions energy: -732.155 where: short stacking energy: -290.845 Base-Backbone interact. energy: -1.973 local terms energy: -335.734410 where: bonds (distance) C4'-P energy: -72.569 bonds (distance) P-C4' energy: -70.320 flat angles C4'-P-C4' energy: -65.286 flat angles P-C4'-P energy: -46.590 tors. eta vs tors. theta energy: -80.969 Dist. restrs. and SS energy: 9.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -996.937308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.937308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.273225 (E_RNA) where: Base-Base interactions energy: -693.583 where: short stacking energy: -279.362 Base-Backbone interact. energy: 1.740 local terms energy: -312.430889 where: bonds (distance) C4'-P energy: -63.539 bonds (distance) P-C4' energy: -67.265 flat angles C4'-P-C4' energy: -73.731 flat angles P-C4'-P energy: -44.365 tors. eta vs tors. theta energy: -63.530 Dist. restrs. and SS energy: 7.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -918.299398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.299398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.057028 (E_RNA) where: Base-Base interactions energy: -645.288 where: short stacking energy: -254.118 Base-Backbone interact. energy: 0.239 local terms energy: -279.007536 where: bonds (distance) C4'-P energy: -61.411 bonds (distance) P-C4' energy: -62.660 flat angles C4'-P-C4' energy: -58.714 flat angles P-C4'-P energy: -36.773 tors. eta vs tors. theta energy: -59.450 Dist. restrs. and SS energy: 5.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1365.920644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.920644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.791937 (E_RNA) where: Base-Base interactions energy: -965.950 where: short stacking energy: -412.541 Base-Backbone interact. energy: -3.024 local terms energy: -397.817657 where: bonds (distance) C4'-P energy: -79.622 bonds (distance) P-C4' energy: -69.355 flat angles C4'-P-C4' energy: -82.596 flat angles P-C4'-P energy: -53.207 tors. eta vs tors. theta energy: -113.038 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -1330.252654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.252654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.020001 (E_RNA) where: Base-Base interactions energy: -944.613 where: short stacking energy: -384.363 Base-Backbone interact. energy: -0.178 local terms energy: -386.229785 where: bonds (distance) C4'-P energy: -72.931 bonds (distance) P-C4' energy: -78.670 flat angles C4'-P-C4' energy: -75.227 flat angles P-C4'-P energy: -48.002 tors. eta vs tors. theta energy: -111.400 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -1276.397691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.397691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.593240 (E_RNA) where: Base-Base interactions energy: -894.926 where: short stacking energy: -383.475 Base-Backbone interact. energy: -1.440 local terms energy: -387.227254 where: bonds (distance) C4'-P energy: -78.273 bonds (distance) P-C4' energy: -71.474 flat angles C4'-P-C4' energy: -84.550 flat angles P-C4'-P energy: -51.668 tors. eta vs tors. theta energy: -101.262 Dist. restrs. and SS energy: 7.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -1268.837807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.837807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.134886 (E_RNA) where: Base-Base interactions energy: -885.469 where: short stacking energy: -357.673 Base-Backbone interact. energy: -3.084 local terms energy: -384.581601 where: bonds (distance) C4'-P energy: -75.448 bonds (distance) P-C4' energy: -75.638 flat angles C4'-P-C4' energy: -78.732 flat angles P-C4'-P energy: -58.058 tors. eta vs tors. theta energy: -96.706 Dist. restrs. and SS energy: 4.297 (S_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: -1182.636637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.636637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.740842 (E_RNA) where: Base-Base interactions energy: -858.382 where: short stacking energy: -367.268 Base-Backbone interact. energy: -0.647 local terms energy: -330.711710 where: bonds (distance) C4'-P energy: -53.053 bonds (distance) P-C4' energy: -60.414 flat angles C4'-P-C4' energy: -75.349 flat angles P-C4'-P energy: -47.766 tors. eta vs tors. theta energy: -94.130 Dist. restrs. and SS energy: 7.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -1116.537660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.537660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.919298 (E_RNA) where: Base-Base interactions energy: -795.258 where: short stacking energy: -336.792 Base-Backbone interact. energy: 0.856 local terms energy: -326.517008 where: bonds (distance) C4'-P energy: -58.300 bonds (distance) P-C4' energy: -59.775 flat angles C4'-P-C4' energy: -73.040 flat angles P-C4'-P energy: -48.098 tors. eta vs tors. theta energy: -87.304 Dist. restrs. and SS energy: 4.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -1090.680378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.680378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.047327 (E_RNA) where: Base-Base interactions energy: -782.116 where: short stacking energy: -308.892 Base-Backbone interact. energy: -2.030 local terms energy: -307.900655 where: bonds (distance) C4'-P energy: -58.406 bonds (distance) P-C4' energy: -73.762 flat angles C4'-P-C4' energy: -61.131 flat angles P-C4'-P energy: -37.822 tors. eta vs tors. theta energy: -76.779 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -1034.108692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.108692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.091354 (E_RNA) where: Base-Base interactions energy: -733.705 where: short stacking energy: -289.893 Base-Backbone interact. energy: -1.450 local terms energy: -300.936495 where: bonds (distance) C4'-P energy: -55.261 bonds (distance) P-C4' energy: -63.982 flat angles C4'-P-C4' energy: -69.744 flat angles P-C4'-P energy: -38.033 tors. eta vs tors. theta energy: -73.917 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -966.352692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.352692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.040603 (E_RNA) where: Base-Base interactions energy: -695.413 where: short stacking energy: -291.217 Base-Backbone interact. energy: -1.204 local terms energy: -276.423429 where: bonds (distance) C4'-P energy: -53.510 bonds (distance) P-C4' energy: -55.516 flat angles C4'-P-C4' energy: -57.028 flat angles P-C4'-P energy: -44.327 tors. eta vs tors. theta energy: -66.041 Dist. restrs. and SS energy: 6.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -944.007552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.007552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.941729 (E_RNA) where: Base-Base interactions energy: -676.366 where: short stacking energy: -268.138 Base-Backbone interact. energy: -1.480 local terms energy: -270.095671 where: bonds (distance) C4'-P energy: -69.302 bonds (distance) P-C4' energy: -55.396 flat angles C4'-P-C4' energy: -64.123 flat angles P-C4'-P energy: -28.551 tors. eta vs tors. theta energy: -52.724 Dist. restrs. and SS energy: 3.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1380.373320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.373320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.338291 (E_RNA) where: Base-Base interactions energy: -966.822 where: short stacking energy: -395.359 Base-Backbone interact. energy: -2.391 local terms energy: -412.124902 where: bonds (distance) C4'-P energy: -74.311 bonds (distance) P-C4' energy: -76.990 flat angles C4'-P-C4' energy: -89.896 flat angles P-C4'-P energy: -59.737 tors. eta vs tors. theta energy: -111.191 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1322.733379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.733379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.062603 (E_RNA) where: Base-Base interactions energy: -941.597 where: short stacking energy: -400.647 Base-Backbone interact. energy: -1.289 local terms energy: -381.175836 where: bonds (distance) C4'-P energy: -67.674 bonds (distance) P-C4' energy: -75.294 flat angles C4'-P-C4' energy: -90.052 flat angles P-C4'-P energy: -47.167 tors. eta vs tors. theta energy: -100.990 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -1302.883254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.883254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.242123 (E_RNA) where: Base-Base interactions energy: -917.673 where: short stacking energy: -387.820 Base-Backbone interact. energy: -3.510 local terms energy: -383.058762 where: bonds (distance) C4'-P energy: -72.554 bonds (distance) P-C4' energy: -81.353 flat angles C4'-P-C4' energy: -77.616 flat angles P-C4'-P energy: -39.348 tors. eta vs tors. theta energy: -112.189 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -1218.612656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.612656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.419714 (E_RNA) where: Base-Base interactions energy: -859.077 where: short stacking energy: -364.344 Base-Backbone interact. energy: -1.786 local terms energy: -365.556335 where: bonds (distance) C4'-P energy: -63.443 bonds (distance) P-C4' energy: -69.461 flat angles C4'-P-C4' energy: -79.890 flat angles P-C4'-P energy: -57.118 tors. eta vs tors. theta energy: -95.644 Dist. restrs. and SS energy: 7.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -1180.089331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.089331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.503606 (E_RNA) where: Base-Base interactions energy: -847.167 where: short stacking energy: -376.802 Base-Backbone interact. energy: 0.400 local terms energy: -347.736521 where: bonds (distance) C4'-P energy: -65.580 bonds (distance) P-C4' energy: -71.436 flat angles C4'-P-C4' energy: -74.923 flat angles P-C4'-P energy: -38.057 tors. eta vs tors. theta energy: -97.740 Dist. restrs. and SS energy: 14.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -1123.757359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.757359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.886047 (E_RNA) where: Base-Base interactions energy: -788.916 where: short stacking energy: -323.615 Base-Backbone interact. energy: -1.699 local terms energy: -334.270722 where: bonds (distance) C4'-P energy: -69.135 bonds (distance) P-C4' energy: -62.591 flat angles C4'-P-C4' energy: -71.464 flat angles P-C4'-P energy: -50.680 tors. eta vs tors. theta energy: -80.400 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -1078.670108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.670108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.359528 (E_RNA) where: Base-Base interactions energy: -758.747 where: short stacking energy: -341.267 Base-Backbone interact. energy: -1.417 local terms energy: -327.195028 where: bonds (distance) C4'-P energy: -51.003 bonds (distance) P-C4' energy: -65.772 flat angles C4'-P-C4' energy: -72.398 flat angles P-C4'-P energy: -49.618 tors. eta vs tors. theta energy: -88.404 Dist. restrs. and SS energy: 8.689 (S_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: 138 Temperature: 1.250000 Total energy: -1046.849777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.849777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.208460 (E_RNA) where: Base-Base interactions energy: -741.750 where: short stacking energy: -303.959 Base-Backbone interact. energy: -0.562 local terms energy: -305.896906 where: bonds (distance) C4'-P energy: -57.332 bonds (distance) P-C4' energy: -56.136 flat angles C4'-P-C4' energy: -76.589 flat angles P-C4'-P energy: -44.786 tors. eta vs tors. theta energy: -71.055 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -966.422338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.422338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.304660 (E_RNA) where: Base-Base interactions energy: -686.490 where: short stacking energy: -267.415 Base-Backbone interact. energy: 0.753 local terms energy: -283.567294 where: bonds (distance) C4'-P energy: -55.928 bonds (distance) P-C4' energy: -56.276 flat angles C4'-P-C4' energy: -58.008 flat angles P-C4'-P energy: -46.413 tors. eta vs tors. theta energy: -66.941 Dist. restrs. and SS energy: 2.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -992.722636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.722636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.829314 (E_RNA) where: Base-Base interactions energy: -718.938 where: short stacking energy: -278.052 Base-Backbone interact. energy: 0.504 local terms energy: -275.394864 where: bonds (distance) C4'-P energy: -61.777 bonds (distance) P-C4' energy: -57.046 flat angles C4'-P-C4' energy: -62.120 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -73.284 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1351.888956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.888956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.741806 (E_RNA) where: Base-Base interactions energy: -941.419 where: short stacking energy: -386.748 Base-Backbone interact. energy: -1.534 local terms energy: -409.789228 where: bonds (distance) C4'-P energy: -69.096 bonds (distance) P-C4' energy: -76.089 flat angles C4'-P-C4' energy: -89.739 flat angles P-C4'-P energy: -63.244 tors. eta vs tors. theta energy: -111.621 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1322.945428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.945428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.051220 (E_RNA) where: Base-Base interactions energy: -933.581 where: short stacking energy: -391.198 Base-Backbone interact. energy: 1.481 local terms energy: -391.951345 where: bonds (distance) C4'-P energy: -66.936 bonds (distance) P-C4' energy: -68.331 flat angles C4'-P-C4' energy: -83.935 flat angles P-C4'-P energy: -62.673 tors. eta vs tors. theta energy: -110.077 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -1301.435063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.435063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.944561 (E_RNA) where: Base-Base interactions energy: -923.005 where: short stacking energy: -384.132 Base-Backbone interact. energy: -1.812 local terms energy: -378.127643 where: bonds (distance) C4'-P energy: -76.662 bonds (distance) P-C4' energy: -71.980 flat angles C4'-P-C4' energy: -78.571 flat angles P-C4'-P energy: -49.895 tors. eta vs tors. theta energy: -101.020 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -1223.840194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.840194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.772496 (E_RNA) where: Base-Base interactions energy: -874.912 where: short stacking energy: -372.358 Base-Backbone interact. energy: -1.057 local terms energy: -361.803174 where: bonds (distance) C4'-P energy: -63.653 bonds (distance) P-C4' energy: -72.596 flat angles C4'-P-C4' energy: -76.728 flat angles P-C4'-P energy: -50.283 tors. eta vs tors. theta energy: -98.543 Dist. restrs. and SS energy: 13.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -1200.254329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.254329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.360288 (E_RNA) where: Base-Base interactions energy: -853.312 where: short stacking energy: -334.345 Base-Backbone interact. energy: -1.061 local terms energy: -355.987871 where: bonds (distance) C4'-P energy: -60.376 bonds (distance) P-C4' energy: -60.662 flat angles C4'-P-C4' energy: -86.308 flat angles P-C4'-P energy: -54.711 tors. eta vs tors. theta energy: -93.931 Dist. restrs. and SS energy: 10.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -1124.639161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.639161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.216955 (E_RNA) where: Base-Base interactions energy: -771.935 where: short stacking energy: -319.624 Base-Backbone interact. energy: -1.158 local terms energy: -357.124773 where: bonds (distance) C4'-P energy: -79.383 bonds (distance) P-C4' energy: -59.711 flat angles C4'-P-C4' energy: -76.308 flat angles P-C4'-P energy: -49.216 tors. eta vs tors. theta energy: -92.507 Dist. restrs. and SS energy: 5.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -1118.280645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.280645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.759492 (E_RNA) where: Base-Base interactions energy: -801.678 where: short stacking energy: -317.145 Base-Backbone interact. energy: -0.921 local terms energy: -317.160470 where: bonds (distance) C4'-P energy: -56.968 bonds (distance) P-C4' energy: -46.775 flat angles C4'-P-C4' energy: -84.340 flat angles P-C4'-P energy: -51.893 tors. eta vs tors. theta energy: -77.184 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -1029.825329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.825329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.277669 (E_RNA) where: Base-Base interactions energy: -727.110 where: short stacking energy: -292.209 Base-Backbone interact. energy: 5.055 local terms energy: -319.222484 where: bonds (distance) C4'-P energy: -62.820 bonds (distance) P-C4' energy: -64.362 flat angles C4'-P-C4' energy: -76.123 flat angles P-C4'-P energy: -47.394 tors. eta vs tors. theta energy: -68.523 Dist. restrs. and SS energy: 11.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -990.180885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.180885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.023235 (E_RNA) where: Base-Base interactions energy: -703.563 where: short stacking energy: -274.091 Base-Backbone interact. energy: -1.168 local terms energy: -287.292705 where: bonds (distance) C4'-P energy: -50.364 bonds (distance) P-C4' energy: -66.133 flat angles C4'-P-C4' energy: -58.747 flat angles P-C4'-P energy: -50.061 tors. eta vs tors. theta energy: -61.988 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -972.199720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.199720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.102774 (E_RNA) where: Base-Base interactions energy: -706.790 where: short stacking energy: -272.669 Base-Backbone interact. energy: 0.267 local terms energy: -267.579535 where: bonds (distance) C4'-P energy: -47.929 bonds (distance) P-C4' energy: -54.355 flat angles C4'-P-C4' energy: -71.423 flat angles P-C4'-P energy: -35.384 tors. eta vs tors. theta energy: -58.489 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1341.869207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.869207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.337070 (E_RNA) where: Base-Base interactions energy: -947.759 where: short stacking energy: -402.865 Base-Backbone interact. energy: -3.773 local terms energy: -391.804714 where: bonds (distance) C4'-P energy: -73.244 bonds (distance) P-C4' energy: -69.269 flat angles C4'-P-C4' energy: -83.997 flat angles P-C4'-P energy: -55.894 tors. eta vs tors. theta energy: -109.401 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1344.795105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.795105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.454840 (E_RNA) where: Base-Base interactions energy: -952.875 where: short stacking energy: -406.511 Base-Backbone interact. energy: -1.690 local terms energy: -391.889538 where: bonds (distance) C4'-P energy: -61.189 bonds (distance) P-C4' energy: -75.863 flat angles C4'-P-C4' energy: -86.939 flat angles P-C4'-P energy: -55.303 tors. eta vs tors. theta energy: -112.596 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -1268.664902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.664902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.626141 (E_RNA) where: Base-Base interactions energy: -902.714 where: short stacking energy: -358.823 Base-Backbone interact. energy: -0.996 local terms energy: -371.916004 where: bonds (distance) C4'-P energy: -76.928 bonds (distance) P-C4' energy: -77.490 flat angles C4'-P-C4' energy: -79.525 flat angles P-C4'-P energy: -42.706 tors. eta vs tors. theta energy: -95.266 Dist. restrs. and SS energy: 6.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -1270.840209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.840209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.889141 (E_RNA) where: Base-Base interactions energy: -895.323 where: short stacking energy: -373.728 Base-Backbone interact. energy: 0.322 local terms energy: -379.887462 where: bonds (distance) C4'-P energy: -82.450 bonds (distance) P-C4' energy: -75.531 flat angles C4'-P-C4' energy: -68.790 flat angles P-C4'-P energy: -46.899 tors. eta vs tors. theta energy: -106.217 Dist. restrs. and SS energy: 4.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -1188.692461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.692461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.466895 (E_RNA) where: Base-Base interactions energy: -833.172 where: short stacking energy: -338.031 Base-Backbone interact. energy: -1.468 local terms energy: -361.826343 where: bonds (distance) C4'-P energy: -57.868 bonds (distance) P-C4' energy: -71.245 flat angles C4'-P-C4' energy: -83.222 flat angles P-C4'-P energy: -56.534 tors. eta vs tors. theta energy: -92.958 Dist. restrs. and SS energy: 7.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -1146.545909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.545909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.140290 (E_RNA) where: Base-Base interactions energy: -796.019 where: short stacking energy: -325.175 Base-Backbone interact. energy: 1.026 local terms energy: -354.147019 where: bonds (distance) C4'-P energy: -68.086 bonds (distance) P-C4' energy: -72.158 flat angles C4'-P-C4' energy: -77.673 flat angles P-C4'-P energy: -48.385 tors. eta vs tors. theta energy: -87.845 Dist. restrs. and SS energy: 2.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -1084.034932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.034932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.308721 (E_RNA) where: Base-Base interactions energy: -774.440 where: short stacking energy: -320.377 Base-Backbone interact. energy: -1.233 local terms energy: -309.635299 where: bonds (distance) C4'-P energy: -54.634 bonds (distance) P-C4' energy: -56.341 flat angles C4'-P-C4' energy: -66.048 flat angles P-C4'-P energy: -53.525 tors. eta vs tors. theta energy: -79.088 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -1036.934464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.934464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.575140 (E_RNA) where: Base-Base interactions energy: -739.479 where: short stacking energy: -294.573 Base-Backbone interact. energy: -2.118 local terms energy: -297.977496 where: bonds (distance) C4'-P energy: -54.838 bonds (distance) P-C4' energy: -66.242 flat angles C4'-P-C4' energy: -70.994 flat angles P-C4'-P energy: -31.111 tors. eta vs tors. theta energy: -74.792 Dist. restrs. and SS energy: 2.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -985.850757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.850757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.871488 (E_RNA) where: Base-Base interactions energy: -709.648 where: short stacking energy: -281.095 Base-Backbone interact. energy: -1.323 local terms energy: -276.899586 where: bonds (distance) C4'-P energy: -42.133 bonds (distance) P-C4' energy: -62.612 flat angles C4'-P-C4' energy: -61.159 flat angles P-C4'-P energy: -49.450 tors. eta vs tors. theta energy: -61.546 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -995.729655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.729655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.599511 (E_RNA) where: Base-Base interactions energy: -697.475 where: short stacking energy: -272.356 Base-Backbone interact. energy: -0.186 local terms energy: -301.938638 where: bonds (distance) C4'-P energy: -62.262 bonds (distance) P-C4' energy: -57.817 flat angles C4'-P-C4' energy: -74.956 flat angles P-C4'-P energy: -39.635 tors. eta vs tors. theta energy: -67.269 Dist. restrs. and SS energy: 3.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1342.535546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.535546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.497534 (E_RNA) where: Base-Base interactions energy: -955.501 where: short stacking energy: -396.446 Base-Backbone interact. energy: 2.213 local terms energy: -390.209218 where: bonds (distance) C4'-P energy: -71.732 bonds (distance) P-C4' energy: -77.685 flat angles C4'-P-C4' energy: -83.836 flat angles P-C4'-P energy: -52.428 tors. eta vs tors. theta energy: -104.528 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1335.623289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.623289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.866080 (E_RNA) where: Base-Base interactions energy: -939.202 where: short stacking energy: -398.402 Base-Backbone interact. energy: -0.523 local terms energy: -396.141290 where: bonds (distance) C4'-P energy: -75.179 bonds (distance) P-C4' energy: -66.894 flat angles C4'-P-C4' energy: -83.705 flat angles P-C4'-P energy: -54.619 tors. eta vs tors. theta energy: -115.745 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -1254.619470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.619470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.976660 (E_RNA) where: Base-Base interactions energy: -874.502 where: short stacking energy: -369.197 Base-Backbone interact. energy: -2.644 local terms energy: -382.830552 where: bonds (distance) C4'-P energy: -70.584 bonds (distance) P-C4' energy: -78.862 flat angles C4'-P-C4' energy: -86.884 flat angles P-C4'-P energy: -49.495 tors. eta vs tors. theta energy: -97.005 Dist. restrs. and SS energy: 5.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -1257.786027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.786027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.204156 (E_RNA) where: Base-Base interactions energy: -899.418 where: short stacking energy: -363.312 Base-Backbone interact. energy: -2.676 local terms energy: -359.110285 where: bonds (distance) C4'-P energy: -54.183 bonds (distance) P-C4' energy: -75.624 flat angles C4'-P-C4' energy: -75.870 flat angles P-C4'-P energy: -51.372 tors. eta vs tors. theta energy: -102.062 Dist. restrs. and SS energy: 3.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -1205.956318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.956318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.266291 (E_RNA) where: Base-Base interactions energy: -857.763 where: short stacking energy: -353.285 Base-Backbone interact. energy: -1.344 local terms energy: -352.159286 where: bonds (distance) C4'-P energy: -69.519 bonds (distance) P-C4' energy: -60.478 flat angles C4'-P-C4' energy: -79.262 flat angles P-C4'-P energy: -55.736 tors. eta vs tors. theta energy: -87.164 Dist. restrs. and SS energy: 5.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -1212.801276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.801276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.313197 (E_RNA) where: Base-Base interactions energy: -870.515 where: short stacking energy: -339.896 Base-Backbone interact. energy: 0.377 local terms energy: -345.175182 where: bonds (distance) C4'-P energy: -60.665 bonds (distance) P-C4' energy: -72.848 flat angles C4'-P-C4' energy: -78.543 flat angles P-C4'-P energy: -41.359 tors. eta vs tors. theta energy: -91.760 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -1043.646887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.646887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.462440 (E_RNA) where: Base-Base interactions energy: -741.845 where: short stacking energy: -299.721 Base-Backbone interact. energy: -0.653 local terms energy: -309.963795 where: bonds (distance) C4'-P energy: -58.764 bonds (distance) P-C4' energy: -53.527 flat angles C4'-P-C4' energy: -76.576 flat angles P-C4'-P energy: -47.635 tors. eta vs tors. theta energy: -73.462 Dist. restrs. and SS energy: 8.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -981.578187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.578187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.845066 (E_RNA) where: Base-Base interactions energy: -688.180 where: short stacking energy: -279.088 Base-Backbone interact. energy: 1.926 local terms energy: -298.590392 where: bonds (distance) C4'-P energy: -66.889 bonds (distance) P-C4' energy: -52.465 flat angles C4'-P-C4' energy: -78.920 flat angles P-C4'-P energy: -39.287 tors. eta vs tors. theta energy: -61.029 Dist. restrs. and SS energy: 3.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -992.084436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.084436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.556021 (E_RNA) where: Base-Base interactions energy: -700.483 where: short stacking energy: -283.834 Base-Backbone interact. energy: 1.576 local terms energy: -295.648473 where: bonds (distance) C4'-P energy: -62.136 bonds (distance) P-C4' energy: -68.702 flat angles C4'-P-C4' energy: -62.314 flat angles P-C4'-P energy: -38.928 tors. eta vs tors. theta energy: -63.567 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -970.675124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.675124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.923078 (E_RNA) where: Base-Base interactions energy: -715.367 where: short stacking energy: -279.191 Base-Backbone interact. energy: -0.430 local terms energy: -262.125780 where: bonds (distance) C4'-P energy: -54.252 bonds (distance) P-C4' energy: -51.046 flat angles C4'-P-C4' energy: -56.830 flat angles P-C4'-P energy: -40.675 tors. eta vs tors. theta energy: -59.323 Dist. restrs. and SS energy: 7.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1352.217975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.217975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.485710 (E_RNA) where: Base-Base interactions energy: -947.610 where: short stacking energy: -406.514 Base-Backbone interact. energy: -2.157 local terms energy: -403.718818 where: bonds (distance) C4'-P energy: -85.704 bonds (distance) P-C4' energy: -75.303 flat angles C4'-P-C4' energy: -85.985 flat angles P-C4'-P energy: -52.139 tors. eta vs tors. theta energy: -104.589 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1346.608087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.608087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.678528 (E_RNA) where: Base-Base interactions energy: -950.912 where: short stacking energy: -398.529 Base-Backbone interact. energy: -1.420 local terms energy: -395.346576 where: bonds (distance) C4'-P energy: -76.139 bonds (distance) P-C4' energy: -61.299 flat angles C4'-P-C4' energy: -83.961 flat angles P-C4'-P energy: -57.279 tors. eta vs tors. theta energy: -116.669 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -1251.734702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.734702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.501237 (E_RNA) where: Base-Base interactions energy: -881.209 where: short stacking energy: -390.196 Base-Backbone interact. energy: -2.231 local terms energy: -380.061238 where: bonds (distance) C4'-P energy: -78.357 bonds (distance) P-C4' energy: -68.103 flat angles C4'-P-C4' energy: -75.113 flat angles P-C4'-P energy: -50.500 tors. eta vs tors. theta energy: -107.988 Dist. restrs. and SS energy: 11.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -1275.117985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.117985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.001457 (E_RNA) where: Base-Base interactions energy: -906.672 where: short stacking energy: -382.118 Base-Backbone interact. energy: 0.889 local terms energy: -371.218270 where: bonds (distance) C4'-P energy: -66.880 bonds (distance) P-C4' energy: -74.834 flat angles C4'-P-C4' energy: -73.163 flat angles P-C4'-P energy: -46.808 tors. eta vs tors. theta energy: -109.534 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -1248.718556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.718556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.076842 (E_RNA) where: Base-Base interactions energy: -901.039 where: short stacking energy: -365.185 Base-Backbone interact. energy: -3.225 local terms energy: -347.812607 where: bonds (distance) C4'-P energy: -49.628 bonds (distance) P-C4' energy: -72.166 flat angles C4'-P-C4' energy: -79.553 flat angles P-C4'-P energy: -39.505 tors. eta vs tors. theta energy: -106.961 Dist. restrs. and SS energy: 3.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -1209.181777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.181777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.556781 (E_RNA) where: Base-Base interactions energy: -864.834 where: short stacking energy: -355.565 Base-Backbone interact. energy: 0.433 local terms energy: -347.155728 where: bonds (distance) C4'-P energy: -54.172 bonds (distance) P-C4' energy: -58.841 flat angles C4'-P-C4' energy: -75.986 flat angles P-C4'-P energy: -62.482 tors. eta vs tors. theta energy: -95.675 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -1070.182627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.182627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.567329 (E_RNA) where: Base-Base interactions energy: -744.269 where: short stacking energy: -308.437 Base-Backbone interact. energy: -1.362 local terms energy: -326.935830 where: bonds (distance) C4'-P energy: -65.228 bonds (distance) P-C4' energy: -67.941 flat angles C4'-P-C4' energy: -71.140 flat angles P-C4'-P energy: -41.060 tors. eta vs tors. theta energy: -81.567 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -1051.358611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.358611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.285953 (E_RNA) where: Base-Base interactions energy: -736.358 where: short stacking energy: -303.220 Base-Backbone interact. energy: -2.430 local terms energy: -315.497617 where: bonds (distance) C4'-P energy: -63.169 bonds (distance) P-C4' energy: -72.070 flat angles C4'-P-C4' energy: -71.888 flat angles P-C4'-P energy: -36.504 tors. eta vs tors. theta energy: -71.867 Dist. restrs. and SS energy: 2.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -1036.456358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.456358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.755044 (E_RNA) where: Base-Base interactions energy: -728.041 where: short stacking energy: -296.636 Base-Backbone interact. energy: 3.195 local terms energy: -314.908630 where: bonds (distance) C4'-P energy: -63.584 bonds (distance) P-C4' energy: -66.025 flat angles C4'-P-C4' energy: -68.668 flat angles P-C4'-P energy: -43.399 tors. eta vs tors. theta energy: -73.233 Dist. restrs. and SS energy: 3.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -967.488652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.488652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.131619 (E_RNA) where: Base-Base interactions energy: -691.434 where: short stacking energy: -284.219 Base-Backbone interact. energy: -1.256 local terms energy: -276.440711 where: bonds (distance) C4'-P energy: -61.222 bonds (distance) P-C4' energy: -56.779 flat angles C4'-P-C4' energy: -61.525 flat angles P-C4'-P energy: -30.524 tors. eta vs tors. theta energy: -66.390 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1345.649418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.649418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.325774 (E_RNA) where: Base-Base interactions energy: -935.017 where: short stacking energy: -402.623 Base-Backbone interact. energy: -0.507 local terms energy: -410.801505 where: bonds (distance) C4'-P energy: -75.559 bonds (distance) P-C4' energy: -73.841 flat angles C4'-P-C4' energy: -89.175 flat angles P-C4'-P energy: -59.716 tors. eta vs tors. theta energy: -112.511 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1327.656893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.656893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.010137 (E_RNA) where: Base-Base interactions energy: -937.755 where: short stacking energy: -402.091 Base-Backbone interact. energy: -0.726 local terms energy: -394.529407 where: bonds (distance) C4'-P energy: -57.703 bonds (distance) P-C4' energy: -78.498 flat angles C4'-P-C4' energy: -87.418 flat angles P-C4'-P energy: -53.348 tors. eta vs tors. theta energy: -117.562 Dist. restrs. and SS energy: 5.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -1211.811341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.811341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.962064 (E_RNA) where: Base-Base interactions energy: -862.403 where: short stacking energy: -350.884 Base-Backbone interact. energy: -3.469 local terms energy: -358.089829 where: bonds (distance) C4'-P energy: -65.735 bonds (distance) P-C4' energy: -70.693 flat angles C4'-P-C4' energy: -76.562 flat angles P-C4'-P energy: -51.788 tors. eta vs tors. theta energy: -93.312 Dist. restrs. and SS energy: 12.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -1256.853975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.853975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.402578 (E_RNA) where: Base-Base interactions energy: -893.754 where: short stacking energy: -361.439 Base-Backbone interact. energy: -2.040 local terms energy: -362.608872 where: bonds (distance) C4'-P energy: -67.259 bonds (distance) P-C4' energy: -76.440 flat angles C4'-P-C4' energy: -72.145 flat angles P-C4'-P energy: -58.590 tors. eta vs tors. theta energy: -88.175 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -1245.942070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.942070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.973414 (E_RNA) where: Base-Base interactions energy: -885.749 where: short stacking energy: -368.584 Base-Backbone interact. energy: -1.989 local terms energy: -361.235261 where: bonds (distance) C4'-P energy: -73.673 bonds (distance) P-C4' energy: -65.910 flat angles C4'-P-C4' energy: -73.148 flat angles P-C4'-P energy: -40.029 tors. eta vs tors. theta energy: -108.475 Dist. restrs. and SS energy: 3.031 (S_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: 143 Temperature: 1.150000 Total energy: -1160.646022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.646022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.307546 (E_RNA) where: Base-Base interactions energy: -828.772 where: short stacking energy: -346.014 Base-Backbone interact. energy: -3.678 local terms energy: -335.857778 where: bonds (distance) C4'-P energy: -63.210 bonds (distance) P-C4' energy: -78.327 flat angles C4'-P-C4' energy: -80.614 flat angles P-C4'-P energy: -33.695 tors. eta vs tors. theta energy: -80.011 Dist. restrs. and SS energy: 7.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -1012.560792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.560792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.743118 (E_RNA) where: Base-Base interactions energy: -702.797 where: short stacking energy: -303.718 Base-Backbone interact. energy: -1.154 local terms energy: -312.792739 where: bonds (distance) C4'-P energy: -56.079 bonds (distance) P-C4' energy: -65.841 flat angles C4'-P-C4' energy: -68.662 flat angles P-C4'-P energy: -50.322 tors. eta vs tors. theta energy: -71.889 Dist. restrs. and SS energy: 4.182 (S_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: 143 Temperature: 1.250000 Total energy: -1040.562457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.562457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.723481 (E_RNA) where: Base-Base interactions energy: -749.415 where: short stacking energy: -305.571 Base-Backbone interact. energy: -0.989 local terms energy: -292.319434 where: bonds (distance) C4'-P energy: -50.465 bonds (distance) P-C4' energy: -61.284 flat angles C4'-P-C4' energy: -71.798 flat angles P-C4'-P energy: -46.228 tors. eta vs tors. theta energy: -62.546 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -993.165050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.165050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.779923 (E_RNA) where: Base-Base interactions energy: -716.723 where: short stacking energy: -298.095 Base-Backbone interact. energy: -0.523 local terms energy: -283.534632 where: bonds (distance) C4'-P energy: -37.758 bonds (distance) P-C4' energy: -62.032 flat angles C4'-P-C4' energy: -58.780 flat angles P-C4'-P energy: -42.747 tors. eta vs tors. theta energy: -82.217 Dist. restrs. and SS energy: 7.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -949.241928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.241928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.769417 (E_RNA) where: Base-Base interactions energy: -660.465 where: short stacking energy: -244.439 Base-Backbone interact. energy: -0.810 local terms energy: -291.495021 where: bonds (distance) C4'-P energy: -69.080 bonds (distance) P-C4' energy: -63.905 flat angles C4'-P-C4' energy: -57.732 flat angles P-C4'-P energy: -45.740 tors. eta vs tors. theta energy: -55.038 Dist. restrs. and SS energy: 3.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1334.733622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.733622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.526760 (E_RNA) where: Base-Base interactions energy: -920.617 where: short stacking energy: -385.314 Base-Backbone interact. energy: -2.034 local terms energy: -412.875571 where: bonds (distance) C4'-P energy: -86.270 bonds (distance) P-C4' energy: -68.583 flat angles C4'-P-C4' energy: -87.144 flat angles P-C4'-P energy: -57.580 tors. eta vs tors. theta energy: -113.299 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1330.927990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.927990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.177728 (E_RNA) where: Base-Base interactions energy: -941.383 where: short stacking energy: -401.234 Base-Backbone interact. energy: 0.359 local terms energy: -390.153650 where: bonds (distance) C4'-P energy: -73.317 bonds (distance) P-C4' energy: -73.999 flat angles C4'-P-C4' energy: -82.387 flat angles P-C4'-P energy: -53.000 tors. eta vs tors. theta energy: -107.450 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1314.093506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.093506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.064442 (E_RNA) where: Base-Base interactions energy: -933.354 where: short stacking energy: -375.486 Base-Backbone interact. energy: -2.213 local terms energy: -380.497833 where: bonds (distance) C4'-P energy: -61.716 bonds (distance) P-C4' energy: -77.028 flat angles C4'-P-C4' energy: -87.969 flat angles P-C4'-P energy: -50.815 tors. eta vs tors. theta energy: -102.970 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -1239.871237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.871237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.403284 (E_RNA) where: Base-Base interactions energy: -882.410 where: short stacking energy: -374.717 Base-Backbone interact. energy: -0.334 local terms energy: -365.659837 where: bonds (distance) C4'-P energy: -60.063 bonds (distance) P-C4' energy: -77.806 flat angles C4'-P-C4' energy: -79.934 flat angles P-C4'-P energy: -50.195 tors. eta vs tors. theta energy: -97.662 Dist. restrs. and SS energy: 8.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -1221.505080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.505080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.562792 (E_RNA) where: Base-Base interactions energy: -866.314 where: short stacking energy: -353.568 Base-Backbone interact. energy: -1.056 local terms energy: -360.192106 where: bonds (distance) C4'-P energy: -56.085 bonds (distance) P-C4' energy: -81.660 flat angles C4'-P-C4' energy: -70.417 flat angles P-C4'-P energy: -57.278 tors. eta vs tors. theta energy: -94.752 Dist. restrs. and SS energy: 6.058 (S_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: 144 Temperature: 1.150000 Total energy: -1165.932007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.932007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.959260 (E_RNA) where: Base-Base interactions energy: -807.341 where: short stacking energy: -326.721 Base-Backbone interact. energy: -2.230 local terms energy: -365.388418 where: bonds (distance) C4'-P energy: -61.895 bonds (distance) P-C4' energy: -83.086 flat angles C4'-P-C4' energy: -85.598 flat angles P-C4'-P energy: -49.577 tors. eta vs tors. theta energy: -85.233 Dist. restrs. and SS energy: 9.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -1002.943361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.943361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.712242 (E_RNA) where: Base-Base interactions energy: -717.975 where: short stacking energy: -283.495 Base-Backbone interact. energy: -0.487 local terms energy: -292.250635 where: bonds (distance) C4'-P energy: -66.774 bonds (distance) P-C4' energy: -55.463 flat angles C4'-P-C4' energy: -56.069 flat angles P-C4'-P energy: -47.142 tors. eta vs tors. theta energy: -66.803 Dist. restrs. and SS energy: 7.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -1065.329489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.329489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.542678 (E_RNA) where: Base-Base interactions energy: -757.597 where: short stacking energy: -290.035 Base-Backbone interact. energy: -1.092 local terms energy: -308.853856 where: bonds (distance) C4'-P energy: -62.327 bonds (distance) P-C4' energy: -56.696 flat angles C4'-P-C4' energy: -66.666 flat angles P-C4'-P energy: -50.362 tors. eta vs tors. theta energy: -72.803 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -979.232740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.232740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.301725 (E_RNA) where: Base-Base interactions energy: -682.619 where: short stacking energy: -277.360 Base-Backbone interact. energy: -1.458 local terms energy: -299.224712 where: bonds (distance) C4'-P energy: -56.909 bonds (distance) P-C4' energy: -63.586 flat angles C4'-P-C4' energy: -72.653 flat angles P-C4'-P energy: -39.559 tors. eta vs tors. theta energy: -66.517 Dist. restrs. and SS energy: 4.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -956.996778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.996778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.400748 (E_RNA) where: Base-Base interactions energy: -672.182 where: short stacking energy: -247.896 Base-Backbone interact. energy: -2.224 local terms energy: -285.994753 where: bonds (distance) C4'-P energy: -59.698 bonds (distance) P-C4' energy: -67.197 flat angles C4'-P-C4' energy: -67.063 flat angles P-C4'-P energy: -35.104 tors. eta vs tors. theta energy: -56.933 Dist. restrs. and SS energy: 3.404 (S_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: 145 Temperature: 0.900000 Total energy: -1358.199249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.199249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.663665 (E_RNA) where: Base-Base interactions energy: -943.995 where: short stacking energy: -390.782 Base-Backbone interact. energy: -1.640 local terms energy: -413.028237 where: bonds (distance) C4'-P energy: -78.973 bonds (distance) P-C4' energy: -88.411 flat angles C4'-P-C4' energy: -84.576 flat angles P-C4'-P energy: -49.600 tors. eta vs tors. theta energy: -111.468 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1324.583846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.583846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.227069 (E_RNA) where: Base-Base interactions energy: -935.655 where: short stacking energy: -384.972 Base-Backbone interact. energy: -1.274 local terms energy: -389.298146 where: bonds (distance) C4'-P energy: -77.948 bonds (distance) P-C4' energy: -77.364 flat angles C4'-P-C4' energy: -82.796 flat angles P-C4'-P energy: -51.296 tors. eta vs tors. theta energy: -99.895 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -1285.986605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.986605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.571325 (E_RNA) where: Base-Base interactions energy: -910.292 where: short stacking energy: -379.925 Base-Backbone interact. energy: 1.959 local terms energy: -378.237679 where: bonds (distance) C4'-P energy: -64.366 bonds (distance) P-C4' energy: -75.860 flat angles C4'-P-C4' energy: -86.882 flat angles P-C4'-P energy: -50.381 tors. eta vs tors. theta energy: -100.748 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -1244.754903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.754903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.745747 (E_RNA) where: Base-Base interactions energy: -889.005 where: short stacking energy: -379.313 Base-Backbone interact. energy: 0.972 local terms energy: -362.713530 where: bonds (distance) C4'-P energy: -71.795 bonds (distance) P-C4' energy: -74.392 flat angles C4'-P-C4' energy: -70.756 flat angles P-C4'-P energy: -42.167 tors. eta vs tors. theta energy: -103.604 Dist. restrs. and SS energy: 5.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -1195.707905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.707905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.058553 (E_RNA) where: Base-Base interactions energy: -836.203 where: short stacking energy: -369.408 Base-Backbone interact. energy: -0.761 local terms energy: -364.094479 where: bonds (distance) C4'-P energy: -66.448 bonds (distance) P-C4' energy: -73.253 flat angles C4'-P-C4' energy: -80.483 flat angles P-C4'-P energy: -48.942 tors. eta vs tors. theta energy: -94.968 Dist. restrs. and SS energy: 5.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -1167.670289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.670289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.157458 (E_RNA) where: Base-Base interactions energy: -811.853 where: short stacking energy: -340.910 Base-Backbone interact. energy: -1.523 local terms energy: -360.781274 where: bonds (distance) C4'-P energy: -64.739 bonds (distance) P-C4' energy: -77.603 flat angles C4'-P-C4' energy: -70.739 flat angles P-C4'-P energy: -57.474 tors. eta vs tors. theta energy: -90.227 Dist. restrs. and SS energy: 6.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -1052.920555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.920555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.195551 (E_RNA) where: Base-Base interactions energy: -743.769 where: short stacking energy: -308.808 Base-Backbone interact. energy: 1.582 local terms energy: -312.008956 where: bonds (distance) C4'-P energy: -46.672 bonds (distance) P-C4' energy: -69.933 flat angles C4'-P-C4' energy: -69.376 flat angles P-C4'-P energy: -50.541 tors. eta vs tors. theta energy: -75.486 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -1078.352755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.352755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.619758 (E_RNA) where: Base-Base interactions energy: -767.642 where: short stacking energy: -311.065 Base-Backbone interact. energy: 0.141 local terms energy: -313.118789 where: bonds (distance) C4'-P energy: -61.247 bonds (distance) P-C4' energy: -49.957 flat angles C4'-P-C4' energy: -71.621 flat angles P-C4'-P energy: -58.971 tors. eta vs tors. theta energy: -71.322 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -964.960289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.960289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.912396 (E_RNA) where: Base-Base interactions energy: -689.413 where: short stacking energy: -285.101 Base-Backbone interact. energy: -2.053 local terms energy: -282.446991 where: bonds (distance) C4'-P energy: -54.150 bonds (distance) P-C4' energy: -58.296 flat angles C4'-P-C4' energy: -59.713 flat angles P-C4'-P energy: -45.189 tors. eta vs tors. theta energy: -65.098 Dist. restrs. and SS energy: 8.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -971.811611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.811611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.208268 (E_RNA) where: Base-Base interactions energy: -716.658 where: short stacking energy: -293.186 Base-Backbone interact. energy: -1.354 local terms energy: -256.196272 where: bonds (distance) C4'-P energy: -44.635 bonds (distance) P-C4' energy: -55.170 flat angles C4'-P-C4' energy: -57.725 flat angles P-C4'-P energy: -35.993 tors. eta vs tors. theta energy: -62.674 Dist. restrs. and SS energy: 2.397 (S_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: 146 Temperature: 0.900000 Total energy: -1339.180261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.180261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.461677 (E_RNA) where: Base-Base interactions energy: -936.214 where: short stacking energy: -400.418 Base-Backbone interact. energy: -0.718 local terms energy: -403.529072 where: bonds (distance) C4'-P energy: -73.964 bonds (distance) P-C4' energy: -80.836 flat angles C4'-P-C4' energy: -83.321 flat angles P-C4'-P energy: -54.416 tors. eta vs tors. theta energy: -110.992 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1306.851495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.851495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.896553 (E_RNA) where: Base-Base interactions energy: -924.561 where: short stacking energy: -389.078 Base-Backbone interact. energy: -0.705 local terms energy: -383.631396 where: bonds (distance) C4'-P energy: -59.219 bonds (distance) P-C4' energy: -76.861 flat angles C4'-P-C4' energy: -85.171 flat angles P-C4'-P energy: -58.520 tors. eta vs tors. theta energy: -103.859 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -1272.971050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.971050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.961178 (E_RNA) where: Base-Base interactions energy: -910.434 where: short stacking energy: -360.370 Base-Backbone interact. energy: -0.822 local terms energy: -362.705265 where: bonds (distance) C4'-P energy: -75.326 bonds (distance) P-C4' energy: -73.853 flat angles C4'-P-C4' energy: -75.709 flat angles P-C4'-P energy: -45.308 tors. eta vs tors. theta energy: -92.509 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -1262.239107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.239107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.212167 (E_RNA) where: Base-Base interactions energy: -878.925 where: short stacking energy: -372.165 Base-Backbone interact. energy: -2.272 local terms energy: -389.014854 where: bonds (distance) C4'-P energy: -71.455 bonds (distance) P-C4' energy: -68.837 flat angles C4'-P-C4' energy: -80.852 flat angles P-C4'-P energy: -61.491 tors. eta vs tors. theta energy: -106.380 Dist. restrs. and SS energy: 7.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -1204.061951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.061951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.058397 (E_RNA) where: Base-Base interactions energy: -853.345 where: short stacking energy: -357.986 Base-Backbone interact. energy: -0.470 local terms energy: -355.243244 where: bonds (distance) C4'-P energy: -68.924 bonds (distance) P-C4' energy: -66.963 flat angles C4'-P-C4' energy: -77.912 flat angles P-C4'-P energy: -46.940 tors. eta vs tors. theta energy: -94.506 Dist. restrs. and SS energy: 4.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -1183.413039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.413039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.866582 (E_RNA) where: Base-Base interactions energy: -859.743 where: short stacking energy: -372.706 Base-Backbone interact. energy: -0.770 local terms energy: -336.353341 where: bonds (distance) C4'-P energy: -52.523 bonds (distance) P-C4' energy: -69.233 flat angles C4'-P-C4' energy: -75.095 flat angles P-C4'-P energy: -43.573 tors. eta vs tors. theta energy: -95.930 Dist. restrs. and SS energy: 13.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -1095.846727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.846727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.200334 (E_RNA) where: Base-Base interactions energy: -762.954 where: short stacking energy: -297.887 Base-Backbone interact. energy: -2.051 local terms energy: -333.195664 where: bonds (distance) C4'-P energy: -74.439 bonds (distance) P-C4' energy: -73.671 flat angles C4'-P-C4' energy: -67.531 flat angles P-C4'-P energy: -42.575 tors. eta vs tors. theta energy: -74.980 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -1065.850099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.850099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.727312 (E_RNA) where: Base-Base interactions energy: -736.860 where: short stacking energy: -293.917 Base-Backbone interact. energy: -0.635 local terms energy: -336.232595 where: bonds (distance) C4'-P energy: -62.863 bonds (distance) P-C4' energy: -73.700 flat angles C4'-P-C4' energy: -69.773 flat angles P-C4'-P energy: -49.588 tors. eta vs tors. theta energy: -80.309 Dist. restrs. and SS energy: 7.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -1010.828381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.828381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.009406 (E_RNA) where: Base-Base interactions energy: -720.911 where: short stacking energy: -294.831 Base-Backbone interact. energy: -1.363 local terms energy: -290.735319 where: bonds (distance) C4'-P energy: -57.467 bonds (distance) P-C4' energy: -67.414 flat angles C4'-P-C4' energy: -47.295 flat angles P-C4'-P energy: -44.565 tors. eta vs tors. theta energy: -73.994 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -962.349266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.349266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.120668 (E_RNA) where: Base-Base interactions energy: -679.435 where: short stacking energy: -271.395 Base-Backbone interact. energy: 2.825 local terms energy: -288.510396 where: bonds (distance) C4'-P energy: -60.878 bonds (distance) P-C4' energy: -61.648 flat angles C4'-P-C4' energy: -58.040 flat angles P-C4'-P energy: -43.167 tors. eta vs tors. theta energy: -64.776 Dist. restrs. and SS energy: 2.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1333.228492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.228492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.914024 (E_RNA) where: Base-Base interactions energy: -933.466 where: short stacking energy: -405.026 Base-Backbone interact. energy: 0.390 local terms energy: -400.837272 where: bonds (distance) C4'-P energy: -76.344 bonds (distance) P-C4' energy: -69.535 flat angles C4'-P-C4' energy: -90.853 flat angles P-C4'-P energy: -57.186 tors. eta vs tors. theta energy: -106.919 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1295.300503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.300503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.620376 (E_RNA) where: Base-Base interactions energy: -937.153 where: short stacking energy: -382.247 Base-Backbone interact. energy: -1.334 local terms energy: -358.133713 where: bonds (distance) C4'-P energy: -70.294 bonds (distance) P-C4' energy: -59.650 flat angles C4'-P-C4' energy: -86.482 flat angles P-C4'-P energy: -47.929 tors. eta vs tors. theta energy: -93.779 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -1331.815273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.815273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.572522 (E_RNA) where: Base-Base interactions energy: -927.369 where: short stacking energy: -374.334 Base-Backbone interact. energy: -1.850 local terms energy: -404.352916 where: bonds (distance) C4'-P energy: -83.727 bonds (distance) P-C4' energy: -86.023 flat angles C4'-P-C4' energy: -78.929 flat angles P-C4'-P energy: -54.879 tors. eta vs tors. theta energy: -100.795 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -1232.647532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.647532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.280094 (E_RNA) where: Base-Base interactions energy: -873.545 where: short stacking energy: -366.575 Base-Backbone interact. energy: -2.293 local terms energy: -360.442797 where: bonds (distance) C4'-P energy: -63.389 bonds (distance) P-C4' energy: -60.318 flat angles C4'-P-C4' energy: -77.342 flat angles P-C4'-P energy: -52.356 tors. eta vs tors. theta energy: -107.037 Dist. restrs. and SS energy: 3.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -1190.822885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.822885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.884426 (E_RNA) where: Base-Base interactions energy: -832.676 where: short stacking energy: -342.118 Base-Backbone interact. energy: 0.919 local terms energy: -367.127447 where: bonds (distance) C4'-P energy: -69.152 bonds (distance) P-C4' energy: -65.104 flat angles C4'-P-C4' energy: -78.629 flat angles P-C4'-P energy: -55.194 tors. eta vs tors. theta energy: -99.049 Dist. restrs. and SS energy: 8.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -1133.963264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.963264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.917414 (E_RNA) where: Base-Base interactions energy: -805.575 where: short stacking energy: -324.718 Base-Backbone interact. energy: 0.922 local terms energy: -331.264678 where: bonds (distance) C4'-P energy: -63.181 bonds (distance) P-C4' energy: -76.858 flat angles C4'-P-C4' energy: -67.495 flat angles P-C4'-P energy: -44.518 tors. eta vs tors. theta energy: -79.212 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -1109.898836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.898836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.733593 (E_RNA) where: Base-Base interactions energy: -796.472 where: short stacking energy: -316.397 Base-Backbone interact. energy: 2.803 local terms energy: -319.064600 where: bonds (distance) C4'-P energy: -65.823 bonds (distance) P-C4' energy: -63.027 flat angles C4'-P-C4' energy: -68.057 flat angles P-C4'-P energy: -43.900 tors. eta vs tors. theta energy: -78.257 Dist. restrs. and SS energy: 2.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -1077.564296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.564296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.666943 (E_RNA) where: Base-Base interactions energy: -767.166 where: short stacking energy: -314.896 Base-Backbone interact. energy: -1.681 local terms energy: -316.820098 where: bonds (distance) C4'-P energy: -60.886 bonds (distance) P-C4' energy: -55.950 flat angles C4'-P-C4' energy: -72.547 flat angles P-C4'-P energy: -41.920 tors. eta vs tors. theta energy: -85.518 Dist. restrs. and SS energy: 8.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -966.540302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.540302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.058993 (E_RNA) where: Base-Base interactions energy: -709.016 where: short stacking energy: -275.340 Base-Backbone interact. energy: 1.816 local terms energy: -261.859168 where: bonds (distance) C4'-P energy: -62.756 bonds (distance) P-C4' energy: -51.164 flat angles C4'-P-C4' energy: -56.422 flat angles P-C4'-P energy: -42.774 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -996.204148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.204148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.387282 (E_RNA) where: Base-Base interactions energy: -701.837 where: short stacking energy: -284.306 Base-Backbone interact. energy: -0.808 local terms energy: -302.742559 where: bonds (distance) C4'-P energy: -49.338 bonds (distance) P-C4' energy: -68.373 flat angles C4'-P-C4' energy: -67.253 flat angles P-C4'-P energy: -49.610 tors. eta vs tors. theta energy: -68.168 Dist. restrs. and SS energy: 9.183 (S_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: 148 Temperature: 0.900000 Total energy: -1339.750298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.750298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.561226 (E_RNA) where: Base-Base interactions energy: -942.580 where: short stacking energy: -398.612 Base-Backbone interact. energy: -0.720 local terms energy: -397.261017 where: bonds (distance) C4'-P energy: -72.295 bonds (distance) P-C4' energy: -71.445 flat angles C4'-P-C4' energy: -89.364 flat angles P-C4'-P energy: -54.983 tors. eta vs tors. theta energy: -109.173 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1328.139519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.139519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.696353 (E_RNA) where: Base-Base interactions energy: -944.736 where: short stacking energy: -385.637 Base-Backbone interact. energy: -1.114 local terms energy: -384.846334 where: bonds (distance) C4'-P energy: -74.044 bonds (distance) P-C4' energy: -72.472 flat angles C4'-P-C4' energy: -85.304 flat angles P-C4'-P energy: -56.141 tors. eta vs tors. theta energy: -96.885 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -1245.158881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.158881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.105299 (E_RNA) where: Base-Base interactions energy: -874.255 where: short stacking energy: -358.612 Base-Backbone interact. energy: -0.764 local terms energy: -374.085741 where: bonds (distance) C4'-P energy: -71.908 bonds (distance) P-C4' energy: -66.732 flat angles C4'-P-C4' energy: -78.474 flat angles P-C4'-P energy: -56.765 tors. eta vs tors. theta energy: -100.207 Dist. restrs. and SS energy: 3.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -1294.619705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.619705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.407250 (E_RNA) where: Base-Base interactions energy: -926.350 where: short stacking energy: -371.379 Base-Backbone interact. energy: -0.474 local terms energy: -369.583253 where: bonds (distance) C4'-P energy: -62.273 bonds (distance) P-C4' energy: -64.343 flat angles C4'-P-C4' energy: -83.483 flat angles P-C4'-P energy: -55.764 tors. eta vs tors. theta energy: -103.720 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -1147.913537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.913537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.435787 (E_RNA) where: Base-Base interactions energy: -819.180 where: short stacking energy: -348.586 Base-Backbone interact. energy: -0.764 local terms energy: -331.491715 where: bonds (distance) C4'-P energy: -55.762 bonds (distance) P-C4' energy: -67.594 flat angles C4'-P-C4' energy: -76.089 flat angles P-C4'-P energy: -52.596 tors. eta vs tors. theta energy: -79.450 Dist. restrs. and SS energy: 3.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -1176.790752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.790752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.626997 (E_RNA) where: Base-Base interactions energy: -841.696 where: short stacking energy: -335.948 Base-Backbone interact. energy: -2.277 local terms energy: -339.654000 where: bonds (distance) C4'-P energy: -63.291 bonds (distance) P-C4' energy: -54.015 flat angles C4'-P-C4' energy: -85.467 flat angles P-C4'-P energy: -50.654 tors. eta vs tors. theta energy: -86.227 Dist. restrs. and SS energy: 6.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -1151.814728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.814728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.119306 (E_RNA) where: Base-Base interactions energy: -820.162 where: short stacking energy: -338.588 Base-Backbone interact. energy: -0.923 local terms energy: -334.034362 where: bonds (distance) C4'-P energy: -61.939 bonds (distance) P-C4' energy: -56.976 flat angles C4'-P-C4' energy: -71.549 flat angles P-C4'-P energy: -50.649 tors. eta vs tors. theta energy: -92.921 Dist. restrs. and SS energy: 3.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -1041.270924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.270924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.701150 (E_RNA) where: Base-Base interactions energy: -728.128 where: short stacking energy: -298.856 Base-Backbone interact. energy: 0.242 local terms energy: -316.814362 where: bonds (distance) C4'-P energy: -55.647 bonds (distance) P-C4' energy: -66.821 flat angles C4'-P-C4' energy: -71.464 flat angles P-C4'-P energy: -47.088 tors. eta vs tors. theta energy: -75.795 Dist. restrs. and SS energy: 3.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -986.535315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.535315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.834054 (E_RNA) where: Base-Base interactions energy: -704.881 where: short stacking energy: -274.804 Base-Backbone interact. energy: -1.116 local terms energy: -281.837277 where: bonds (distance) C4'-P energy: -50.564 bonds (distance) P-C4' energy: -61.738 flat angles C4'-P-C4' energy: -73.807 flat angles P-C4'-P energy: -33.523 tors. eta vs tors. theta energy: -62.205 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -968.282226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.282226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.481706 (E_RNA) where: Base-Base interactions energy: -699.979 where: short stacking energy: -291.738 Base-Backbone interact. energy: -1.076 local terms energy: -268.426966 where: bonds (distance) C4'-P energy: -46.047 bonds (distance) P-C4' energy: -50.574 flat angles C4'-P-C4' energy: -67.016 flat angles P-C4'-P energy: -42.266 tors. eta vs tors. theta energy: -62.524 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1341.862291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.862291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.615739 (E_RNA) where: Base-Base interactions energy: -927.413 where: short stacking energy: -388.200 Base-Backbone interact. energy: -1.429 local terms energy: -413.773329 where: bonds (distance) C4'-P energy: -74.796 bonds (distance) P-C4' energy: -80.619 flat angles C4'-P-C4' energy: -85.656 flat angles P-C4'-P energy: -63.987 tors. eta vs tors. theta energy: -108.715 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1322.816453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.816453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.700258 (E_RNA) where: Base-Base interactions energy: -950.773 where: short stacking energy: -405.040 Base-Backbone interact. energy: 3.979 local terms energy: -376.906510 where: bonds (distance) C4'-P energy: -61.523 bonds (distance) P-C4' energy: -76.943 flat angles C4'-P-C4' energy: -83.559 flat angles P-C4'-P energy: -51.644 tors. eta vs tors. theta energy: -103.238 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -1244.424921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.424921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.685644 (E_RNA) where: Base-Base interactions energy: -882.437 where: short stacking energy: -385.205 Base-Backbone interact. energy: -3.066 local terms energy: -361.181950 where: bonds (distance) C4'-P energy: -57.998 bonds (distance) P-C4' energy: -69.061 flat angles C4'-P-C4' energy: -82.596 flat angles P-C4'-P energy: -54.309 tors. eta vs tors. theta energy: -97.219 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -1284.361376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.361376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.387152 (E_RNA) where: Base-Base interactions energy: -899.033 where: short stacking energy: -368.817 Base-Backbone interact. energy: 0.035 local terms energy: -387.389708 where: bonds (distance) C4'-P energy: -78.994 bonds (distance) P-C4' energy: -67.563 flat angles C4'-P-C4' energy: -83.180 flat angles P-C4'-P energy: -55.363 tors. eta vs tors. theta energy: -102.290 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -1172.824350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.824350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.969878 (E_RNA) where: Base-Base interactions energy: -831.121 where: short stacking energy: -333.655 Base-Backbone interact. energy: -2.007 local terms energy: -345.842091 where: bonds (distance) C4'-P energy: -63.952 bonds (distance) P-C4' energy: -64.816 flat angles C4'-P-C4' energy: -78.109 flat angles P-C4'-P energy: -50.173 tors. eta vs tors. theta energy: -88.792 Dist. restrs. and SS energy: 6.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -1175.128586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.128586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.709149 (E_RNA) where: Base-Base interactions energy: -829.353 where: short stacking energy: -340.695 Base-Backbone interact. energy: 5.725 local terms energy: -358.081226 where: bonds (distance) C4'-P energy: -63.085 bonds (distance) P-C4' energy: -74.535 flat angles C4'-P-C4' energy: -78.761 flat angles P-C4'-P energy: -47.132 tors. eta vs tors. theta energy: -94.569 Dist. restrs. and SS energy: 6.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -1145.548520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.548520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.806233 (E_RNA) where: Base-Base interactions energy: -802.678 where: short stacking energy: -317.927 Base-Backbone interact. energy: -0.657 local terms energy: -345.471473 where: bonds (distance) C4'-P energy: -64.442 bonds (distance) P-C4' energy: -67.346 flat angles C4'-P-C4' energy: -76.073 flat angles P-C4'-P energy: -48.366 tors. eta vs tors. theta energy: -89.244 Dist. restrs. and SS energy: 3.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -1093.982842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.982842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.390475 (E_RNA) where: Base-Base interactions energy: -789.387 where: short stacking energy: -302.892 Base-Backbone interact. energy: -1.364 local terms energy: -304.639601 where: bonds (distance) C4'-P energy: -44.537 bonds (distance) P-C4' energy: -71.072 flat angles C4'-P-C4' energy: -64.452 flat angles P-C4'-P energy: -40.418 tors. eta vs tors. theta energy: -84.161 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -1001.601499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.601499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.796558 (E_RNA) where: Base-Base interactions energy: -695.524 where: short stacking energy: -279.711 Base-Backbone interact. energy: -0.736 local terms energy: -307.535636 where: bonds (distance) C4'-P energy: -58.329 bonds (distance) P-C4' energy: -73.517 flat angles C4'-P-C4' energy: -64.172 flat angles P-C4'-P energy: -42.426 tors. eta vs tors. theta energy: -69.092 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -974.415622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.415622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.756754 (E_RNA) where: Base-Base interactions energy: -702.267 where: short stacking energy: -284.694 Base-Backbone interact. energy: 2.404 local terms energy: -279.894224 where: bonds (distance) C4'-P energy: -60.613 bonds (distance) P-C4' energy: -66.527 flat angles C4'-P-C4' energy: -56.126 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -71.541 Dist. restrs. and SS energy: 5.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1338.193789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.193789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.846840 (E_RNA) where: Base-Base interactions energy: -944.621 where: short stacking energy: -404.178 Base-Backbone interact. energy: -1.944 local terms energy: -392.282106 where: bonds (distance) C4'-P energy: -73.963 bonds (distance) P-C4' energy: -76.419 flat angles C4'-P-C4' energy: -83.966 flat angles P-C4'-P energy: -54.811 tors. eta vs tors. theta energy: -103.123 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1313.297022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.297022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.345939 (E_RNA) where: Base-Base interactions energy: -929.864 where: short stacking energy: -384.949 Base-Backbone interact. energy: -1.348 local terms energy: -383.133667 where: bonds (distance) C4'-P energy: -67.552 bonds (distance) P-C4' energy: -74.404 flat angles C4'-P-C4' energy: -79.468 flat angles P-C4'-P energy: -53.411 tors. eta vs tors. theta energy: -108.300 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -1293.272375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.272375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.122791 (E_RNA) where: Base-Base interactions energy: -915.217 where: short stacking energy: -379.311 Base-Backbone interact. energy: -0.830 local terms energy: -379.075579 where: bonds (distance) C4'-P energy: -64.599 bonds (distance) P-C4' energy: -79.042 flat angles C4'-P-C4' energy: -78.131 flat angles P-C4'-P energy: -46.019 tors. eta vs tors. theta energy: -111.285 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -1231.806386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.806386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.400319 (E_RNA) where: Base-Base interactions energy: -864.968 where: short stacking energy: -359.236 Base-Backbone interact. energy: -3.117 local terms energy: -368.315364 where: bonds (distance) C4'-P energy: -74.384 bonds (distance) P-C4' energy: -75.564 flat angles C4'-P-C4' energy: -73.811 flat angles P-C4'-P energy: -47.625 tors. eta vs tors. theta energy: -96.930 Dist. restrs. and SS energy: 4.594 (S_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: -1192.722563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.722563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.941225 (E_RNA) where: Base-Base interactions energy: -862.826 where: short stacking energy: -351.752 Base-Backbone interact. energy: -1.037 local terms energy: -340.078319 where: bonds (distance) C4'-P energy: -54.491 bonds (distance) P-C4' energy: -64.348 flat angles C4'-P-C4' energy: -81.935 flat angles P-C4'-P energy: -41.341 tors. eta vs tors. theta energy: -97.963 Dist. restrs. and SS energy: 11.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -1122.709946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.709946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.454989 (E_RNA) where: Base-Base interactions energy: -801.968 where: short stacking energy: -332.766 Base-Backbone interact. energy: -1.657 local terms energy: -322.829989 where: bonds (distance) C4'-P energy: -55.973 bonds (distance) P-C4' energy: -53.361 flat angles C4'-P-C4' energy: -78.628 flat angles P-C4'-P energy: -48.059 tors. eta vs tors. theta energy: -86.809 Dist. restrs. and SS energy: 3.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -1097.603411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.603411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.705704 (E_RNA) where: Base-Base interactions energy: -756.500 where: short stacking energy: -322.257 Base-Backbone interact. energy: 0.235 local terms energy: -342.440374 where: bonds (distance) C4'-P energy: -58.074 bonds (distance) P-C4' energy: -74.890 flat angles C4'-P-C4' energy: -71.365 flat angles P-C4'-P energy: -42.728 tors. eta vs tors. theta energy: -95.383 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -1110.643339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.643339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.455753 (E_RNA) where: Base-Base interactions energy: -780.745 where: short stacking energy: -320.451 Base-Backbone interact. energy: -1.062 local terms energy: -332.648735 where: bonds (distance) C4'-P energy: -56.154 bonds (distance) P-C4' energy: -71.267 flat angles C4'-P-C4' energy: -72.652 flat angles P-C4'-P energy: -48.210 tors. eta vs tors. theta energy: -84.365 Dist. restrs. and SS energy: 3.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -1002.772755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.772755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.554510 (E_RNA) where: Base-Base interactions energy: -687.958 where: short stacking energy: -286.829 Base-Backbone interact. energy: -0.856 local terms energy: -315.740102 where: bonds (distance) C4'-P energy: -64.377 bonds (distance) P-C4' energy: -63.310 flat angles C4'-P-C4' energy: -69.299 flat angles P-C4'-P energy: -47.478 tors. eta vs tors. theta energy: -71.276 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -942.533677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.533677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.219505 (E_RNA) where: Base-Base interactions energy: -678.673 where: short stacking energy: -259.281 Base-Backbone interact. energy: -1.356 local terms energy: -273.190447 where: bonds (distance) C4'-P energy: -58.984 bonds (distance) P-C4' energy: -62.061 flat angles C4'-P-C4' energy: -64.387 flat angles P-C4'-P energy: -28.231 tors. eta vs tors. theta energy: -59.527 Dist. restrs. and SS energy: 10.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1337.600707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.600707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.550112 (E_RNA) where: Base-Base interactions energy: -952.188 where: short stacking energy: -401.168 Base-Backbone interact. energy: -1.849 local terms energy: -385.513090 where: bonds (distance) C4'-P energy: -66.339 bonds (distance) P-C4' energy: -71.437 flat angles C4'-P-C4' energy: -80.058 flat angles P-C4'-P energy: -49.177 tors. eta vs tors. theta energy: -118.501 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1347.550592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.550592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.453051 (E_RNA) where: Base-Base interactions energy: -939.266 where: short stacking energy: -396.892 Base-Backbone interact. energy: 0.189 local terms energy: -409.375710 where: bonds (distance) C4'-P energy: -78.699 bonds (distance) P-C4' energy: -79.197 flat angles C4'-P-C4' energy: -85.643 flat angles P-C4'-P energy: -49.079 tors. eta vs tors. theta energy: -116.758 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -1312.621378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.621378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.483587 (E_RNA) where: Base-Base interactions energy: -938.000 where: short stacking energy: -380.426 Base-Backbone interact. energy: -1.153 local terms energy: -375.330780 where: bonds (distance) C4'-P energy: -66.882 bonds (distance) P-C4' energy: -78.555 flat angles C4'-P-C4' energy: -82.439 flat angles P-C4'-P energy: -47.024 tors. eta vs tors. theta energy: -100.430 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -1241.634819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.634819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.468399 (E_RNA) where: Base-Base interactions energy: -879.156 where: short stacking energy: -379.462 Base-Backbone interact. energy: -1.315 local terms energy: -368.996697 where: bonds (distance) C4'-P energy: -63.340 bonds (distance) P-C4' energy: -75.977 flat angles C4'-P-C4' energy: -84.098 flat angles P-C4'-P energy: -44.289 tors. eta vs tors. theta energy: -101.293 Dist. restrs. and SS energy: 7.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -1210.880073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.880073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.738555 (E_RNA) where: Base-Base interactions energy: -860.119 where: short stacking energy: -359.372 Base-Backbone interact. energy: -4.246 local terms energy: -351.373678 where: bonds (distance) C4'-P energy: -62.995 bonds (distance) P-C4' energy: -70.480 flat angles C4'-P-C4' energy: -79.965 flat angles P-C4'-P energy: -48.711 tors. eta vs tors. theta energy: -89.222 Dist. restrs. and SS energy: 4.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -1144.949214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.949214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.424003 (E_RNA) where: Base-Base interactions energy: -813.660 where: short stacking energy: -337.330 Base-Backbone interact. energy: 3.041 local terms energy: -336.804908 where: bonds (distance) C4'-P energy: -57.603 bonds (distance) P-C4' energy: -70.580 flat angles C4'-P-C4' energy: -75.006 flat angles P-C4'-P energy: -48.989 tors. eta vs tors. theta energy: -84.626 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -1079.689315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.689315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.144269 (E_RNA) where: Base-Base interactions energy: -793.990 where: short stacking energy: -309.597 Base-Backbone interact. energy: -1.386 local terms energy: -285.768216 where: bonds (distance) C4'-P energy: -54.863 bonds (distance) P-C4' energy: -60.973 flat angles C4'-P-C4' energy: -60.930 flat angles P-C4'-P energy: -42.084 tors. eta vs tors. theta energy: -66.918 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -1073.314623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.314623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.829855 (E_RNA) where: Base-Base interactions energy: -775.082 where: short stacking energy: -312.183 Base-Backbone interact. energy: 0.127 local terms energy: -302.874819 where: bonds (distance) C4'-P energy: -48.237 bonds (distance) P-C4' energy: -65.562 flat angles C4'-P-C4' energy: -74.160 flat angles P-C4'-P energy: -44.285 tors. eta vs tors. theta energy: -70.631 Dist. restrs. and SS energy: 4.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -1009.333072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.333072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.386937 (E_RNA) where: Base-Base interactions energy: -716.813 where: short stacking energy: -280.566 Base-Backbone interact. energy: -0.901 local terms energy: -297.673744 where: bonds (distance) C4'-P energy: -62.397 bonds (distance) P-C4' energy: -61.045 flat angles C4'-P-C4' energy: -61.223 flat angles P-C4'-P energy: -38.960 tors. eta vs tors. theta energy: -74.049 Dist. restrs. and SS energy: 6.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -979.730332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.730332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.251551 (E_RNA) where: Base-Base interactions energy: -714.052 where: short stacking energy: -281.832 Base-Backbone interact. energy: 3.741 local terms energy: -273.941133 where: bonds (distance) C4'-P energy: -49.560 bonds (distance) P-C4' energy: -62.251 flat angles C4'-P-C4' energy: -67.602 flat angles P-C4'-P energy: -38.449 tors. eta vs tors. theta energy: -56.079 Dist. restrs. and SS energy: 4.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1347.465373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.465373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.453193 (E_RNA) where: Base-Base interactions energy: -960.206 where: short stacking energy: -416.887 Base-Backbone interact. energy: -1.794 local terms energy: -387.453025 where: bonds (distance) C4'-P energy: -64.653 bonds (distance) P-C4' energy: -75.256 flat angles C4'-P-C4' energy: -81.225 flat angles P-C4'-P energy: -55.489 tors. eta vs tors. theta energy: -110.829 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -1333.102854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.102854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.556572 (E_RNA) where: Base-Base interactions energy: -931.031 where: short stacking energy: -392.174 Base-Backbone interact. energy: -1.424 local terms energy: -402.101537 where: bonds (distance) C4'-P energy: -80.203 bonds (distance) P-C4' energy: -72.098 flat angles C4'-P-C4' energy: -83.862 flat angles P-C4'-P energy: -52.262 tors. eta vs tors. theta energy: -113.676 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -1284.126477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.126477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.605010 (E_RNA) where: Base-Base interactions energy: -905.178 where: short stacking energy: -394.544 Base-Backbone interact. energy: -2.877 local terms energy: -382.550291 where: bonds (distance) C4'-P energy: -64.596 bonds (distance) P-C4' energy: -79.266 flat angles C4'-P-C4' energy: -80.634 flat angles P-C4'-P energy: -48.451 tors. eta vs tors. theta energy: -109.603 Dist. restrs. and SS energy: 6.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -1300.851529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.851529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.831218 (E_RNA) where: Base-Base interactions energy: -918.758 where: short stacking energy: -382.297 Base-Backbone interact. energy: 1.427 local terms energy: -385.500165 where: bonds (distance) C4'-P energy: -77.537 bonds (distance) P-C4' energy: -68.252 flat angles C4'-P-C4' energy: -82.949 flat angles P-C4'-P energy: -50.905 tors. eta vs tors. theta energy: -105.857 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -1185.636671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.636671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.461464 (E_RNA) where: Base-Base interactions energy: -843.876 where: short stacking energy: -350.603 Base-Backbone interact. energy: 0.268 local terms energy: -345.854067 where: bonds (distance) C4'-P energy: -68.444 bonds (distance) P-C4' energy: -57.706 flat angles C4'-P-C4' energy: -78.196 flat angles P-C4'-P energy: -51.662 tors. eta vs tors. theta energy: -89.846 Dist. restrs. and SS energy: 3.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -1119.018811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.018811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.270440 (E_RNA) where: Base-Base interactions energy: -809.580 where: short stacking energy: -338.817 Base-Backbone interact. energy: 3.409 local terms energy: -319.099072 where: bonds (distance) C4'-P energy: -47.657 bonds (distance) P-C4' energy: -61.302 flat angles C4'-P-C4' energy: -79.950 flat angles P-C4'-P energy: -48.836 tors. eta vs tors. theta energy: -81.354 Dist. restrs. and SS energy: 6.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -1143.493212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.493212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.785386 (E_RNA) where: Base-Base interactions energy: -806.568 where: short stacking energy: -315.122 Base-Backbone interact. energy: -1.038 local terms energy: -339.180059 where: bonds (distance) C4'-P energy: -64.187 bonds (distance) P-C4' energy: -73.207 flat angles C4'-P-C4' energy: -73.810 flat angles P-C4'-P energy: -51.643 tors. eta vs tors. theta energy: -76.333 Dist. restrs. and SS energy: 3.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -1082.114210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.114210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.838404 (E_RNA) where: Base-Base interactions energy: -766.689 where: short stacking energy: -312.837 Base-Backbone interact. energy: 1.593 local terms energy: -321.742150 where: bonds (distance) C4'-P energy: -54.965 bonds (distance) P-C4' energy: -73.072 flat angles C4'-P-C4' energy: -64.205 flat angles P-C4'-P energy: -52.304 tors. eta vs tors. theta energy: -77.197 Dist. restrs. and SS energy: 4.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -993.834751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.834751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.301045 (E_RNA) where: Base-Base interactions energy: -717.536 where: short stacking energy: -280.332 Base-Backbone interact. energy: 0.073 local terms energy: -281.838926 where: bonds (distance) C4'-P energy: -52.336 bonds (distance) P-C4' energy: -60.885 flat angles C4'-P-C4' energy: -72.160 flat angles P-C4'-P energy: -38.579 tors. eta vs tors. theta energy: -57.879 Dist. restrs. and SS energy: 5.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -952.658552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.658552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.799951 (E_RNA) where: Base-Base interactions energy: -684.193 where: short stacking energy: -255.356 Base-Backbone interact. energy: -2.694 local terms energy: -275.913714 where: bonds (distance) C4'-P energy: -59.931 bonds (distance) P-C4' energy: -64.699 flat angles C4'-P-C4' energy: -48.910 flat angles P-C4'-P energy: -45.962 tors. eta vs tors. theta energy: -56.412 Dist. restrs. and SS energy: 10.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1348.908174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.908174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.417449 (E_RNA) where: Base-Base interactions energy: -936.870 where: short stacking energy: -402.886 Base-Backbone interact. energy: 1.036 local terms energy: -414.583646 where: bonds (distance) C4'-P energy: -86.340 bonds (distance) P-C4' energy: -77.486 flat angles C4'-P-C4' energy: -82.373 flat angles P-C4'-P energy: -60.199 tors. eta vs tors. theta energy: -108.186 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1332.808485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.808485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.067027 (E_RNA) where: Base-Base interactions energy: -937.651 where: short stacking energy: -405.275 Base-Backbone interact. energy: 0.004 local terms energy: -402.420457 where: bonds (distance) C4'-P energy: -70.552 bonds (distance) P-C4' energy: -71.008 flat angles C4'-P-C4' energy: -85.886 flat angles P-C4'-P energy: -67.112 tors. eta vs tors. theta energy: -107.862 Dist. restrs. and SS energy: 7.259 (S_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: 153 Temperature: 1.000000 Total energy: -1288.994931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.994931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.732693 (E_RNA) where: Base-Base interactions energy: -917.705 where: short stacking energy: -376.731 Base-Backbone interact. energy: -1.562 local terms energy: -370.466543 where: bonds (distance) C4'-P energy: -60.004 bonds (distance) P-C4' energy: -67.281 flat angles C4'-P-C4' energy: -79.303 flat angles P-C4'-P energy: -60.451 tors. eta vs tors. theta energy: -103.427 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -1284.320789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.320789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.090303 (E_RNA) where: Base-Base interactions energy: -928.059 where: short stacking energy: -375.553 Base-Backbone interact. energy: -1.988 local terms energy: -355.043279 where: bonds (distance) C4'-P energy: -61.854 bonds (distance) P-C4' energy: -70.083 flat angles C4'-P-C4' energy: -82.883 flat angles P-C4'-P energy: -42.404 tors. eta vs tors. theta energy: -97.819 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -1207.535121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.535121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.453601 (E_RNA) where: Base-Base interactions energy: -851.094 where: short stacking energy: -353.964 Base-Backbone interact. energy: -3.082 local terms energy: -358.278452 where: bonds (distance) C4'-P energy: -60.603 bonds (distance) P-C4' energy: -72.116 flat angles C4'-P-C4' energy: -74.424 flat angles P-C4'-P energy: -53.561 tors. eta vs tors. theta energy: -97.574 Dist. restrs. and SS energy: 4.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -1173.178591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.178591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.101610 (E_RNA) where: Base-Base interactions energy: -819.494 where: short stacking energy: -340.951 Base-Backbone interact. energy: -2.002 local terms energy: -355.606082 where: bonds (distance) C4'-P energy: -70.212 bonds (distance) P-C4' energy: -67.350 flat angles C4'-P-C4' energy: -70.678 flat angles P-C4'-P energy: -59.469 tors. eta vs tors. theta energy: -87.897 Dist. restrs. and SS energy: 3.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -1085.572002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.572002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.856861 (E_RNA) where: Base-Base interactions energy: -755.525 where: short stacking energy: -315.462 Base-Backbone interact. energy: -1.868 local terms energy: -330.463945 where: bonds (distance) C4'-P energy: -63.129 bonds (distance) P-C4' energy: -75.424 flat angles C4'-P-C4' energy: -59.781 flat angles P-C4'-P energy: -51.197 tors. eta vs tors. theta energy: -80.933 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -1052.773277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.773277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.797681 (E_RNA) where: Base-Base interactions energy: -732.517 where: short stacking energy: -309.457 Base-Backbone interact. energy: -0.078 local terms energy: -322.202700 where: bonds (distance) C4'-P energy: -62.543 bonds (distance) P-C4' energy: -68.899 flat angles C4'-P-C4' energy: -77.683 flat angles P-C4'-P energy: -36.087 tors. eta vs tors. theta energy: -76.990 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -1027.174411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.174411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.555559 (E_RNA) where: Base-Base interactions energy: -720.556 where: short stacking energy: -308.047 Base-Backbone interact. energy: -1.938 local terms energy: -307.061304 where: bonds (distance) C4'-P energy: -59.089 bonds (distance) P-C4' energy: -68.972 flat angles C4'-P-C4' energy: -65.206 flat angles P-C4'-P energy: -43.310 tors. eta vs tors. theta energy: -70.485 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -952.914416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.914416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.254436 (E_RNA) where: Base-Base interactions energy: -677.260 where: short stacking energy: -280.971 Base-Backbone interact. energy: -1.086 local terms energy: -279.908191 where: bonds (distance) C4'-P energy: -55.458 bonds (distance) P-C4' energy: -61.991 flat angles C4'-P-C4' energy: -57.855 flat angles P-C4'-P energy: -40.693 tors. eta vs tors. theta energy: -63.911 Dist. restrs. and SS energy: 5.340 (S_DIST_RNA) chem. 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: -1344.092133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.092133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.976713 (E_RNA) where: Base-Base interactions energy: -970.691 where: short stacking energy: -398.284 Base-Backbone interact. energy: -1.564 local terms energy: -373.721359 where: bonds (distance) C4'-P energy: -71.382 bonds (distance) P-C4' energy: -62.737 flat angles C4'-P-C4' energy: -77.962 flat angles P-C4'-P energy: -55.574 tors. eta vs tors. theta energy: -106.067 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1306.224079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.224079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.403725 (E_RNA) where: Base-Base interactions energy: -918.343 where: short stacking energy: -392.025 Base-Backbone interact. energy: 1.712 local terms energy: -396.772760 where: bonds (distance) C4'-P energy: -69.485 bonds (distance) P-C4' energy: -85.345 flat angles C4'-P-C4' energy: -79.769 flat angles P-C4'-P energy: -49.103 tors. eta vs tors. theta energy: -113.071 Dist. restrs. and SS energy: 7.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -1292.800298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.800298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.454819 (E_RNA) where: Base-Base interactions energy: -911.976 where: short stacking energy: -378.574 Base-Backbone interact. energy: -0.897 local terms energy: -381.582045 where: bonds (distance) C4'-P energy: -63.262 bonds (distance) P-C4' energy: -70.457 flat angles C4'-P-C4' energy: -83.162 flat angles P-C4'-P energy: -58.609 tors. eta vs tors. theta energy: -106.092 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -1280.739364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.739364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.662011 (E_RNA) where: Base-Base interactions energy: -903.811 where: short stacking energy: -372.744 Base-Backbone interact. energy: -2.813 local terms energy: -375.037520 where: bonds (distance) C4'-P energy: -71.000 bonds (distance) P-C4' energy: -72.583 flat angles C4'-P-C4' energy: -81.081 flat angles P-C4'-P energy: -47.625 tors. eta vs tors. theta energy: -102.748 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -1172.077129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.077129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.164502 (E_RNA) where: Base-Base interactions energy: -841.408 where: short stacking energy: -345.100 Base-Backbone interact. energy: -2.029 local terms energy: -338.727696 where: bonds (distance) C4'-P energy: -60.733 bonds (distance) P-C4' energy: -66.956 flat angles C4'-P-C4' energy: -70.982 flat angles P-C4'-P energy: -49.582 tors. eta vs tors. theta energy: -90.475 Dist. restrs. and SS energy: 10.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -1160.623492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.623492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.112248 (E_RNA) where: Base-Base interactions energy: -816.179 where: short stacking energy: -331.142 Base-Backbone interact. energy: -0.211 local terms energy: -347.721953 where: bonds (distance) C4'-P energy: -66.356 bonds (distance) P-C4' energy: -68.561 flat angles C4'-P-C4' energy: -72.186 flat angles P-C4'-P energy: -45.608 tors. eta vs tors. theta energy: -95.010 Dist. restrs. and SS energy: 3.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -1080.901394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.901394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.397982 (E_RNA) where: Base-Base interactions energy: -773.576 where: short stacking energy: -308.433 Base-Backbone interact. energy: -3.110 local terms energy: -307.712468 where: bonds (distance) C4'-P energy: -37.435 bonds (distance) P-C4' energy: -63.536 flat angles C4'-P-C4' energy: -67.404 flat angles P-C4'-P energy: -50.395 tors. eta vs tors. theta energy: -88.942 Dist. restrs. and SS energy: 3.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -1054.623919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.623919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.710357 (E_RNA) where: Base-Base interactions energy: -727.012 where: short stacking energy: -304.246 Base-Backbone interact. energy: 0.496 local terms energy: -333.193900 where: bonds (distance) C4'-P energy: -66.876 bonds (distance) P-C4' energy: -68.149 flat angles C4'-P-C4' energy: -74.078 flat angles P-C4'-P energy: -34.302 tors. eta vs tors. theta energy: -89.789 Dist. restrs. and SS energy: 5.086 (S_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: 154 Temperature: 1.300000 Total energy: -1067.314606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.314606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.273873 (E_RNA) where: Base-Base interactions energy: -756.520 where: short stacking energy: -302.734 Base-Backbone interact. energy: 1.557 local terms energy: -315.310059 where: bonds (distance) C4'-P energy: -67.962 bonds (distance) P-C4' energy: -69.890 flat angles C4'-P-C4' energy: -64.042 flat angles P-C4'-P energy: -44.441 tors. eta vs tors. theta energy: -68.975 Dist. restrs. and SS energy: 2.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -936.178501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.178501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.999215 (E_RNA) where: Base-Base interactions energy: -653.320 where: short stacking energy: -269.650 Base-Backbone interact. energy: 3.086 local terms energy: -291.765036 where: bonds (distance) C4'-P energy: -71.615 bonds (distance) P-C4' energy: -60.355 flat angles C4'-P-C4' energy: -64.414 flat angles P-C4'-P energy: -36.004 tors. eta vs tors. theta energy: -59.377 Dist. restrs. and SS energy: 5.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1371.901301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.901301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.975978 (E_RNA) where: Base-Base interactions energy: -971.801 where: short stacking energy: -413.908 Base-Backbone interact. energy: 0.111 local terms energy: -402.286409 where: bonds (distance) C4'-P energy: -82.857 bonds (distance) P-C4' energy: -59.607 flat angles C4'-P-C4' energy: -87.256 flat angles P-C4'-P energy: -60.305 tors. eta vs tors. theta energy: -112.263 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1311.894331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.894331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.062815 (E_RNA) where: Base-Base interactions energy: -935.349 where: short stacking energy: -390.326 Base-Backbone interact. energy: -1.389 local terms energy: -382.325259 where: bonds (distance) C4'-P energy: -69.663 bonds (distance) P-C4' energy: -70.876 flat angles C4'-P-C4' energy: -79.334 flat angles P-C4'-P energy: -51.066 tors. eta vs tors. theta energy: -111.386 Dist. restrs. and SS energy: 7.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -1298.637817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.637817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.021664 (E_RNA) where: Base-Base interactions energy: -919.076 where: short stacking energy: -362.283 Base-Backbone interact. energy: -1.867 local terms energy: -379.079228 where: bonds (distance) C4'-P energy: -71.341 bonds (distance) P-C4' energy: -79.092 flat angles C4'-P-C4' energy: -83.233 flat angles P-C4'-P energy: -40.471 tors. eta vs tors. theta energy: -104.942 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -1263.254426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.254426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.320495 (E_RNA) where: Base-Base interactions energy: -895.442 where: short stacking energy: -384.251 Base-Backbone interact. energy: -0.890 local terms energy: -367.988302 where: bonds (distance) C4'-P energy: -56.675 bonds (distance) P-C4' energy: -71.668 flat angles C4'-P-C4' energy: -81.553 flat angles P-C4'-P energy: -55.803 tors. eta vs tors. theta energy: -102.290 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -1170.662115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.662115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.787434 (E_RNA) where: Base-Base interactions energy: -822.611 where: short stacking energy: -342.121 Base-Backbone interact. energy: 0.453 local terms energy: -352.629057 where: bonds (distance) C4'-P energy: -58.855 bonds (distance) P-C4' energy: -71.068 flat angles C4'-P-C4' energy: -74.075 flat angles P-C4'-P energy: -58.841 tors. eta vs tors. theta energy: -89.790 Dist. restrs. and SS energy: 4.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -1175.009625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.009625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.471549 (E_RNA) where: Base-Base interactions energy: -857.951 where: short stacking energy: -339.485 Base-Backbone interact. energy: -2.755 local terms energy: -317.766251 where: bonds (distance) C4'-P energy: -54.466 bonds (distance) P-C4' energy: -62.856 flat angles C4'-P-C4' energy: -68.599 flat angles P-C4'-P energy: -37.517 tors. eta vs tors. theta energy: -94.329 Dist. restrs. and SS energy: 3.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -1126.132023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.132023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.191542 (E_RNA) where: Base-Base interactions energy: -805.757 where: short stacking energy: -332.385 Base-Backbone interact. energy: -1.059 local terms energy: -322.375424 where: bonds (distance) C4'-P energy: -58.938 bonds (distance) P-C4' energy: -56.821 flat angles C4'-P-C4' energy: -71.782 flat angles P-C4'-P energy: -45.449 tors. eta vs tors. theta energy: -89.386 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -1004.966812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.966812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.142555 (E_RNA) where: Base-Base interactions energy: -711.525 where: short stacking energy: -288.566 Base-Backbone interact. energy: -1.248 local terms energy: -299.369500 where: bonds (distance) C4'-P energy: -48.927 bonds (distance) P-C4' energy: -67.489 flat angles C4'-P-C4' energy: -73.785 flat angles P-C4'-P energy: -42.486 tors. eta vs tors. theta energy: -66.682 Dist. restrs. and SS energy: 7.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -995.652122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.652122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.398565 (E_RNA) where: Base-Base interactions energy: -707.797 where: short stacking energy: -271.349 Base-Backbone interact. energy: 0.456 local terms energy: -291.056912 where: bonds (distance) C4'-P energy: -63.387 bonds (distance) P-C4' energy: -70.863 flat angles C4'-P-C4' energy: -54.918 flat angles P-C4'-P energy: -40.482 tors. eta vs tors. theta energy: -61.407 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -975.845770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.845770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.522340 (E_RNA) where: Base-Base interactions energy: -700.445 where: short stacking energy: -286.010 Base-Backbone interact. energy: 2.990 local terms energy: -284.067486 where: bonds (distance) C4'-P energy: -61.539 bonds (distance) P-C4' energy: -61.837 flat angles C4'-P-C4' energy: -70.076 flat angles P-C4'-P energy: -31.967 tors. eta vs tors. theta energy: -58.648 Dist. restrs. and SS energy: 5.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1370.297667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.297667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.012147 (E_RNA) where: Base-Base interactions energy: -963.802 where: short stacking energy: -400.400 Base-Backbone interact. energy: 0.105 local terms energy: -407.315580 where: bonds (distance) C4'-P energy: -80.023 bonds (distance) P-C4' energy: -74.394 flat angles C4'-P-C4' energy: -83.303 flat angles P-C4'-P energy: -60.993 tors. eta vs tors. theta energy: -108.603 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1297.390406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.390406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.419700 (E_RNA) where: Base-Base interactions energy: -905.301 where: short stacking energy: -381.697 Base-Backbone interact. energy: -1.256 local terms energy: -397.862940 where: bonds (distance) C4'-P energy: -67.721 bonds (distance) P-C4' energy: -71.597 flat angles C4'-P-C4' energy: -82.818 flat angles P-C4'-P energy: -56.486 tors. eta vs tors. theta energy: -119.241 Dist. restrs. and SS energy: 7.029 (S_DIST_RNA) chem. 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: -1295.254628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.254628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.297011 (E_RNA) where: Base-Base interactions energy: -927.230 where: short stacking energy: -378.075 Base-Backbone interact. energy: -0.821 local terms energy: -368.246326 where: bonds (distance) C4'-P energy: -68.166 bonds (distance) P-C4' energy: -70.343 flat angles C4'-P-C4' energy: -78.125 flat angles P-C4'-P energy: -54.743 tors. eta vs tors. theta energy: -96.869 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -1247.963034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.963034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.881619 (E_RNA) where: Base-Base interactions energy: -872.353 where: short stacking energy: -363.909 Base-Backbone interact. energy: -1.121 local terms energy: -375.408303 where: bonds (distance) C4'-P energy: -66.688 bonds (distance) P-C4' energy: -68.784 flat angles C4'-P-C4' energy: -81.177 flat angles P-C4'-P energy: -46.574 tors. eta vs tors. theta energy: -112.185 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -1237.143087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.143087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.065733 (E_RNA) where: Base-Base interactions energy: -897.013 where: short stacking energy: -366.700 Base-Backbone interact. energy: 0.910 local terms energy: -343.962816 where: bonds (distance) C4'-P energy: -59.827 bonds (distance) P-C4' energy: -62.205 flat angles C4'-P-C4' energy: -73.856 flat angles P-C4'-P energy: -53.175 tors. eta vs tors. theta energy: -94.900 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -1195.046270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.046270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.311361 (E_RNA) where: Base-Base interactions energy: -857.152 where: short stacking energy: -360.481 Base-Backbone interact. energy: -1.882 local terms energy: -342.277528 where: bonds (distance) C4'-P energy: -62.217 bonds (distance) P-C4' energy: -64.691 flat angles C4'-P-C4' energy: -71.604 flat angles P-C4'-P energy: -50.182 tors. eta vs tors. theta energy: -93.582 Dist. restrs. and SS energy: 6.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -1106.367647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.367647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.608462 (E_RNA) where: Base-Base interactions energy: -774.538 where: short stacking energy: -305.836 Base-Backbone interact. energy: 0.276 local terms energy: -333.346526 where: bonds (distance) C4'-P energy: -54.414 bonds (distance) P-C4' energy: -75.791 flat angles C4'-P-C4' energy: -69.114 flat angles P-C4'-P energy: -54.955 tors. eta vs tors. theta energy: -79.072 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -1025.151357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.151357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.951445 (E_RNA) where: Base-Base interactions energy: -742.408 where: short stacking energy: -285.957 Base-Backbone interact. energy: -1.315 local terms energy: -284.227646 where: bonds (distance) C4'-P energy: -51.913 bonds (distance) P-C4' energy: -63.973 flat angles C4'-P-C4' energy: -52.511 flat angles P-C4'-P energy: -42.807 tors. eta vs tors. theta energy: -73.023 Dist. restrs. and SS energy: 2.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -980.599912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.599912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.613388 (E_RNA) where: Base-Base interactions energy: -692.650 where: short stacking energy: -270.158 Base-Backbone interact. energy: -1.236 local terms energy: -287.727622 where: bonds (distance) C4'-P energy: -42.685 bonds (distance) P-C4' energy: -53.984 flat angles C4'-P-C4' energy: -72.771 flat angles P-C4'-P energy: -51.829 tors. eta vs tors. theta energy: -66.459 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -970.836166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.836166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.061632 (E_RNA) where: Base-Base interactions energy: -687.430 where: short stacking energy: -277.264 Base-Backbone interact. energy: 0.539 local terms energy: -286.170682 where: bonds (distance) C4'-P energy: -70.245 bonds (distance) P-C4' energy: -64.889 flat angles C4'-P-C4' energy: -52.731 flat angles P-C4'-P energy: -36.749 tors. eta vs tors. theta energy: -61.557 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1358.871079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.871079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.324837 (E_RNA) where: Base-Base interactions energy: -975.338 where: short stacking energy: -418.299 Base-Backbone interact. energy: 0.694 local terms energy: -385.680715 where: bonds (distance) C4'-P energy: -71.767 bonds (distance) P-C4' energy: -73.835 flat angles C4'-P-C4' energy: -83.374 flat angles P-C4'-P energy: -53.902 tors. eta vs tors. theta energy: -102.802 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1340.786325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.786325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.428771 (E_RNA) where: Base-Base interactions energy: -958.955 where: short stacking energy: -402.560 Base-Backbone interact. energy: 0.163 local terms energy: -384.636910 where: bonds (distance) C4'-P energy: -69.488 bonds (distance) P-C4' energy: -64.351 flat angles C4'-P-C4' energy: -84.916 flat angles P-C4'-P energy: -56.391 tors. eta vs tors. theta energy: -109.491 Dist. restrs. and SS energy: 2.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -1271.911981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.911981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.384402 (E_RNA) where: Base-Base interactions energy: -901.466 where: short stacking energy: -373.309 Base-Backbone interact. energy: 0.026 local terms energy: -376.944623 where: bonds (distance) C4'-P energy: -70.477 bonds (distance) P-C4' energy: -72.921 flat angles C4'-P-C4' energy: -80.397 flat angles P-C4'-P energy: -45.496 tors. eta vs tors. theta energy: -107.653 Dist. restrs. and SS energy: 6.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -1236.992157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.992157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.584096 (E_RNA) where: Base-Base interactions energy: -864.360 where: short stacking energy: -369.784 Base-Backbone interact. energy: -0.947 local terms energy: -373.277183 where: bonds (distance) C4'-P energy: -63.560 bonds (distance) P-C4' energy: -72.802 flat angles C4'-P-C4' energy: -82.261 flat angles P-C4'-P energy: -55.701 tors. eta vs tors. theta energy: -98.954 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -1207.917076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.917076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.422984 (E_RNA) where: Base-Base interactions energy: -885.497 where: short stacking energy: -354.000 Base-Backbone interact. energy: -2.155 local terms energy: -323.771187 where: bonds (distance) C4'-P energy: -46.837 bonds (distance) P-C4' energy: -65.005 flat angles C4'-P-C4' energy: -73.750 flat angles P-C4'-P energy: -50.354 tors. eta vs tors. theta energy: -87.824 Dist. restrs. and SS energy: 3.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -1171.435509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.435509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.458414 (E_RNA) where: Base-Base interactions energy: -823.546 where: short stacking energy: -344.993 Base-Backbone interact. energy: -1.330 local terms energy: -352.582761 where: bonds (distance) C4'-P energy: -68.622 bonds (distance) P-C4' energy: -66.577 flat angles C4'-P-C4' energy: -73.621 flat angles P-C4'-P energy: -51.037 tors. eta vs tors. theta energy: -92.726 Dist. restrs. and SS energy: 6.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -1092.463435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.463435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.208818 (E_RNA) where: Base-Base interactions energy: -775.230 where: short stacking energy: -309.069 Base-Backbone interact. energy: -0.285 local terms energy: -320.693980 where: bonds (distance) C4'-P energy: -50.011 bonds (distance) P-C4' energy: -64.120 flat angles C4'-P-C4' energy: -64.234 flat angles P-C4'-P energy: -52.440 tors. eta vs tors. theta energy: -89.889 Dist. restrs. and SS energy: 3.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -1026.670220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.670220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.080633 (E_RNA) where: Base-Base interactions energy: -735.480 where: short stacking energy: -288.272 Base-Backbone interact. energy: 0.104 local terms energy: -295.704242 where: bonds (distance) C4'-P energy: -56.723 bonds (distance) P-C4' energy: -62.675 flat angles C4'-P-C4' energy: -66.071 flat angles P-C4'-P energy: -42.636 tors. eta vs tors. theta energy: -67.598 Dist. restrs. and SS energy: 4.410 (S_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: 157 Temperature: 1.300000 Total energy: -986.212366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.212366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.115384 (E_RNA) where: Base-Base interactions energy: -716.587 where: short stacking energy: -299.549 Base-Backbone interact. energy: -1.373 local terms energy: -277.155194 where: bonds (distance) C4'-P energy: -48.513 bonds (distance) P-C4' energy: -48.174 flat angles C4'-P-C4' energy: -51.644 flat angles P-C4'-P energy: -44.876 tors. eta vs tors. theta energy: -83.948 Dist. restrs. and SS energy: 8.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -974.126526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.126526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.264000 (E_RNA) where: Base-Base interactions energy: -705.737 where: short stacking energy: -275.338 Base-Backbone interact. energy: -1.189 local terms energy: -269.337898 where: bonds (distance) C4'-P energy: -49.476 bonds (distance) P-C4' energy: -55.121 flat angles C4'-P-C4' energy: -62.747 flat angles P-C4'-P energy: -37.928 tors. eta vs tors. theta energy: -64.067 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1371.055945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.055945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.936475 (E_RNA) where: Base-Base interactions energy: -966.030 where: short stacking energy: -400.270 Base-Backbone interact. energy: -1.569 local terms energy: -404.337750 where: bonds (distance) C4'-P energy: -78.099 bonds (distance) P-C4' energy: -68.691 flat angles C4'-P-C4' energy: -89.261 flat angles P-C4'-P energy: -58.294 tors. eta vs tors. theta energy: -109.993 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1327.320126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.320126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.034210 (E_RNA) where: Base-Base interactions energy: -940.906 where: short stacking energy: -389.586 Base-Backbone interact. energy: -2.091 local terms energy: -386.037333 where: bonds (distance) C4'-P energy: -69.155 bonds (distance) P-C4' energy: -76.524 flat angles C4'-P-C4' energy: -84.484 flat angles P-C4'-P energy: -48.098 tors. eta vs tors. theta energy: -107.776 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -1277.046292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.046292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.722539 (E_RNA) where: Base-Base interactions energy: -898.911 where: short stacking energy: -374.379 Base-Backbone interact. energy: -3.119 local terms energy: -380.692567 where: bonds (distance) C4'-P energy: -75.386 bonds (distance) P-C4' energy: -67.161 flat angles C4'-P-C4' energy: -85.890 flat angles P-C4'-P energy: -48.667 tors. eta vs tors. theta energy: -103.589 Dist. restrs. and SS energy: 5.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -1270.307968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.307968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.257865 (E_RNA) where: Base-Base interactions energy: -879.922 where: short stacking energy: -388.334 Base-Backbone interact. energy: -1.940 local terms energy: -393.396168 where: bonds (distance) C4'-P energy: -72.143 bonds (distance) P-C4' energy: -79.946 flat angles C4'-P-C4' energy: -70.557 flat angles P-C4'-P energy: -60.619 tors. eta vs tors. theta energy: -110.131 Dist. restrs. and SS energy: 4.950 (S_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: 158 Temperature: 1.100000 Total energy: -1178.983292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.983292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.002279 (E_RNA) where: Base-Base interactions energy: -839.973 where: short stacking energy: -352.491 Base-Backbone interact. energy: -1.446 local terms energy: -341.582703 where: bonds (distance) C4'-P energy: -67.127 bonds (distance) P-C4' energy: -71.625 flat angles C4'-P-C4' energy: -79.298 flat angles P-C4'-P energy: -38.015 tors. eta vs tors. theta energy: -85.517 Dist. restrs. and SS energy: 4.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -1165.717557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.717557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.408139 (E_RNA) where: Base-Base interactions energy: -813.485 where: short stacking energy: -336.496 Base-Backbone interact. energy: 1.939 local terms energy: -357.861819 where: bonds (distance) C4'-P energy: -59.762 bonds (distance) P-C4' energy: -63.766 flat angles C4'-P-C4' energy: -77.168 flat angles P-C4'-P energy: -54.874 tors. eta vs tors. theta energy: -102.292 Dist. restrs. and SS energy: 3.691 (S_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: -1112.156347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.156347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.873018 (E_RNA) where: Base-Base interactions energy: -789.955 where: short stacking energy: -326.721 Base-Backbone interact. energy: 0.697 local terms energy: -326.615476 where: bonds (distance) C4'-P energy: -57.806 bonds (distance) P-C4' energy: -69.067 flat angles C4'-P-C4' energy: -73.166 flat angles P-C4'-P energy: -51.224 tors. eta vs tors. theta energy: -75.352 Dist. restrs. and SS energy: 3.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -1043.435395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.435395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.967831 (E_RNA) where: Base-Base interactions energy: -731.030 where: short stacking energy: -292.638 Base-Backbone interact. energy: 4.333 local terms energy: -318.270923 where: bonds (distance) C4'-P energy: -70.185 bonds (distance) P-C4' energy: -65.706 flat angles C4'-P-C4' energy: -71.617 flat angles P-C4'-P energy: -40.107 tors. eta vs tors. theta energy: -70.657 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -947.652161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.652161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.528969 (E_RNA) where: Base-Base interactions energy: -672.519 where: short stacking energy: -254.021 Base-Backbone interact. energy: -0.300 local terms energy: -278.710238 where: bonds (distance) C4'-P energy: -55.341 bonds (distance) P-C4' energy: -64.765 flat angles C4'-P-C4' energy: -68.003 flat angles P-C4'-P energy: -31.840 tors. eta vs tors. theta energy: -58.762 Dist. restrs. and SS energy: 3.877 (S_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: 158 Temperature: 1.350000 Total energy: -961.738504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.738504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.521005 (E_RNA) where: Base-Base interactions energy: -718.216 where: short stacking energy: -276.451 Base-Backbone interact. energy: 5.170 local terms energy: -255.475127 where: bonds (distance) C4'-P energy: -63.596 bonds (distance) P-C4' energy: -49.641 flat angles C4'-P-C4' energy: -56.189 flat angles P-C4'-P energy: -28.841 tors. eta vs tors. theta energy: -57.208 Dist. restrs. and SS energy: 6.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1358.531480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.531480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.002747 (E_RNA) where: Base-Base interactions energy: -956.218 where: short stacking energy: -404.276 Base-Backbone interact. energy: -3.632 local terms energy: -400.152064 where: bonds (distance) C4'-P energy: -78.480 bonds (distance) P-C4' energy: -76.973 flat angles C4'-P-C4' energy: -84.647 flat angles P-C4'-P energy: -54.285 tors. eta vs tors. theta energy: -105.767 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1318.283767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.283767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.890280 (E_RNA) where: Base-Base interactions energy: -927.443 where: short stacking energy: -391.976 Base-Backbone interact. energy: 0.160 local terms energy: -392.607009 where: bonds (distance) C4'-P energy: -69.880 bonds (distance) P-C4' energy: -73.485 flat angles C4'-P-C4' energy: -87.353 flat angles P-C4'-P energy: -59.102 tors. eta vs tors. theta energy: -102.788 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -1295.819877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.819877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.728791 (E_RNA) where: Base-Base interactions energy: -905.788 where: short stacking energy: -378.055 Base-Backbone interact. energy: -0.872 local terms energy: -396.068448 where: bonds (distance) C4'-P energy: -72.290 bonds (distance) P-C4' energy: -76.405 flat angles C4'-P-C4' energy: -81.922 flat angles P-C4'-P energy: -60.185 tors. eta vs tors. theta energy: -105.267 Dist. restrs. and SS energy: 6.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -1242.452405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.452405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.869471 (E_RNA) where: Base-Base interactions energy: -878.564 where: short stacking energy: -371.522 Base-Backbone interact. energy: 2.284 local terms energy: -369.589632 where: bonds (distance) C4'-P energy: -64.414 bonds (distance) P-C4' energy: -65.581 flat angles C4'-P-C4' energy: -81.578 flat angles P-C4'-P energy: -53.426 tors. eta vs tors. theta energy: -104.590 Dist. restrs. and SS energy: 3.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -1175.748197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.748197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.996878 (E_RNA) where: Base-Base interactions energy: -842.977 where: short stacking energy: -336.262 Base-Backbone interact. energy: -2.600 local terms energy: -334.419609 where: bonds (distance) C4'-P energy: -74.743 bonds (distance) P-C4' energy: -72.028 flat angles C4'-P-C4' energy: -67.267 flat angles P-C4'-P energy: -41.565 tors. eta vs tors. theta energy: -78.817 Dist. restrs. and SS energy: 4.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -1178.122008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.122008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.665753 (E_RNA) where: Base-Base interactions energy: -842.356 where: short stacking energy: -348.103 Base-Backbone interact. energy: -1.010 local terms energy: -339.299220 where: bonds (distance) C4'-P energy: -57.299 bonds (distance) P-C4' energy: -58.063 flat angles C4'-P-C4' energy: -76.863 flat angles P-C4'-P energy: -50.040 tors. eta vs tors. theta energy: -97.034 Dist. restrs. and SS energy: 4.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -1083.229561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.229561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.671233 (E_RNA) where: Base-Base interactions energy: -792.948 where: short stacking energy: -311.599 Base-Backbone interact. energy: 2.629 local terms energy: -297.351696 where: bonds (distance) C4'-P energy: -48.355 bonds (distance) P-C4' energy: -66.921 flat angles C4'-P-C4' energy: -67.962 flat angles P-C4'-P energy: -32.048 tors. eta vs tors. theta energy: -82.065 Dist. restrs. and SS energy: 4.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -1053.390093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.390093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.640834 (E_RNA) where: Base-Base interactions energy: -767.195 where: short stacking energy: -307.507 Base-Backbone interact. energy: -1.014 local terms energy: -287.431730 where: bonds (distance) C4'-P energy: -56.427 bonds (distance) P-C4' energy: -66.703 flat angles C4'-P-C4' energy: -56.770 flat angles P-C4'-P energy: -39.573 tors. eta vs tors. theta energy: -67.959 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -969.485129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.485129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.274900 (E_RNA) where: Base-Base interactions energy: -689.365 where: short stacking energy: -269.456 Base-Backbone interact. energy: -1.560 local terms energy: -284.349472 where: bonds (distance) C4'-P energy: -60.235 bonds (distance) P-C4' energy: -58.703 flat angles C4'-P-C4' energy: -73.901 flat angles P-C4'-P energy: -34.457 tors. eta vs tors. theta energy: -57.053 Dist. restrs. and SS energy: 5.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -929.540178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.540178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.808130 (E_RNA) where: Base-Base interactions energy: -665.396 where: short stacking energy: -256.065 Base-Backbone interact. energy: -2.652 local terms energy: -267.759931 where: bonds (distance) C4'-P energy: -54.490 bonds (distance) P-C4' energy: -59.055 flat angles C4'-P-C4' energy: -57.190 flat angles P-C4'-P energy: -37.248 tors. eta vs tors. theta energy: -59.777 Dist. restrs. and SS energy: 6.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1361.649348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.649348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.698771 (E_RNA) where: Base-Base interactions energy: -962.245 where: short stacking energy: -398.083 Base-Backbone interact. energy: -0.055 local terms energy: -401.398313 where: bonds (distance) C4'-P energy: -72.463 bonds (distance) P-C4' energy: -79.191 flat angles C4'-P-C4' energy: -81.167 flat angles P-C4'-P energy: -57.588 tors. eta vs tors. theta energy: -110.989 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1345.713253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.713253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.658237 (E_RNA) where: Base-Base interactions energy: -954.978 where: short stacking energy: -397.015 Base-Backbone interact. energy: -2.553 local terms energy: -389.126724 where: bonds (distance) C4'-P energy: -62.293 bonds (distance) P-C4' energy: -80.209 flat angles C4'-P-C4' energy: -82.459 flat angles P-C4'-P energy: -52.995 tors. eta vs tors. theta energy: -111.171 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -1281.814835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.814835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.364610 (E_RNA) where: Base-Base interactions energy: -891.201 where: short stacking energy: -366.153 Base-Backbone interact. energy: -1.868 local terms energy: -396.295070 where: bonds (distance) C4'-P energy: -77.983 bonds (distance) P-C4' energy: -79.149 flat angles C4'-P-C4' energy: -79.381 flat angles P-C4'-P energy: -49.992 tors. eta vs tors. theta energy: -109.789 Dist. restrs. and SS energy: 7.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -1232.651228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.651228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.736449 (E_RNA) where: Base-Base interactions energy: -847.783 where: short stacking energy: -354.095 Base-Backbone interact. energy: -2.591 local terms energy: -385.362326 where: bonds (distance) C4'-P energy: -74.329 bonds (distance) P-C4' energy: -73.786 flat angles C4'-P-C4' energy: -80.181 flat angles P-C4'-P energy: -57.873 tors. eta vs tors. theta energy: -99.194 Dist. restrs. and SS energy: 3.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -1209.067612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.067612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.457111 (E_RNA) where: Base-Base interactions energy: -859.027 where: short stacking energy: -350.306 Base-Backbone interact. energy: -1.893 local terms energy: -356.536751 where: bonds (distance) C4'-P energy: -70.708 bonds (distance) P-C4' energy: -61.775 flat angles C4'-P-C4' energy: -80.878 flat angles P-C4'-P energy: -55.994 tors. eta vs tors. theta energy: -87.182 Dist. restrs. and SS energy: 8.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -1195.869132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.869132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.346845 (E_RNA) where: Base-Base interactions energy: -822.438 where: short stacking energy: -341.471 Base-Backbone interact. energy: -0.436 local terms energy: -377.472314 where: bonds (distance) C4'-P energy: -78.401 bonds (distance) P-C4' energy: -74.275 flat angles C4'-P-C4' energy: -82.837 flat angles P-C4'-P energy: -49.759 tors. eta vs tors. theta energy: -92.201 Dist. restrs. and SS energy: 4.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -1102.992693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.992693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.968075 (E_RNA) where: Base-Base interactions energy: -784.762 where: short stacking energy: -299.447 Base-Backbone interact. energy: -1.470 local terms energy: -320.736140 where: bonds (distance) C4'-P energy: -54.330 bonds (distance) P-C4' energy: -54.943 flat angles C4'-P-C4' energy: -79.697 flat angles P-C4'-P energy: -51.018 tors. eta vs tors. theta energy: -80.748 Dist. restrs. and SS energy: 3.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -1027.119364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.119364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.832692 (E_RNA) where: Base-Base interactions energy: -724.353 where: short stacking energy: -294.289 Base-Backbone interact. energy: -2.468 local terms energy: -302.011538 where: bonds (distance) C4'-P energy: -56.733 bonds (distance) P-C4' energy: -67.556 flat angles C4'-P-C4' energy: -59.977 flat angles P-C4'-P energy: -44.579 tors. eta vs tors. theta energy: -73.167 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -965.860871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.860871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.276923 (E_RNA) where: Base-Base interactions energy: -688.949 where: short stacking energy: -275.093 Base-Backbone interact. energy: -1.210 local terms energy: -282.117310 where: bonds (distance) C4'-P energy: -66.898 bonds (distance) P-C4' energy: -70.273 flat angles C4'-P-C4' energy: -62.703 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -59.240 Dist. restrs. and SS energy: 6.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -945.955291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.955291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.881773 (E_RNA) where: Base-Base interactions energy: -672.566 where: short stacking energy: -265.038 Base-Backbone interact. energy: -2.707 local terms energy: -278.608286 where: bonds (distance) C4'-P energy: -55.411 bonds (distance) P-C4' energy: -62.049 flat angles C4'-P-C4' energy: -64.967 flat angles P-C4'-P energy: -38.511 tors. eta vs tors. theta energy: -57.670 Dist. restrs. and SS energy: 7.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1367.442795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.442795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.997287 (E_RNA) where: Base-Base interactions energy: -960.728 where: short stacking energy: -411.781 Base-Backbone interact. energy: -1.631 local terms energy: -406.638627 where: bonds (distance) C4'-P energy: -72.355 bonds (distance) P-C4' energy: -79.130 flat angles C4'-P-C4' energy: -86.871 flat angles P-C4'-P energy: -57.141 tors. eta vs tors. theta energy: -111.143 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1339.116344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.116344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.602560 (E_RNA) where: Base-Base interactions energy: -955.826 where: short stacking energy: -397.816 Base-Backbone interact. energy: -1.781 local terms energy: -382.995338 where: bonds (distance) C4'-P energy: -71.326 bonds (distance) P-C4' energy: -72.728 flat angles C4'-P-C4' energy: -80.883 flat angles P-C4'-P energy: -52.731 tors. eta vs tors. theta energy: -105.327 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -1296.198292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.198292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.184074 (E_RNA) where: Base-Base interactions energy: -909.196 where: short stacking energy: -393.478 Base-Backbone interact. energy: -1.117 local terms energy: -394.871107 where: bonds (distance) C4'-P energy: -69.381 bonds (distance) P-C4' energy: -72.362 flat angles C4'-P-C4' energy: -79.005 flat angles P-C4'-P energy: -55.868 tors. eta vs tors. theta energy: -118.256 Dist. restrs. and SS energy: 8.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -1225.515290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.515290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.051981 (E_RNA) where: Base-Base interactions energy: -848.085 where: short stacking energy: -349.304 Base-Backbone interact. energy: -0.242 local terms energy: -383.724659 where: bonds (distance) C4'-P energy: -75.393 bonds (distance) P-C4' energy: -79.368 flat angles C4'-P-C4' energy: -79.498 flat angles P-C4'-P energy: -58.419 tors. eta vs tors. theta energy: -91.045 Dist. restrs. and SS energy: 6.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -1202.378883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.378883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.963821 (E_RNA) where: Base-Base interactions energy: -835.836 where: short stacking energy: -338.370 Base-Backbone interact. energy: -1.988 local terms energy: -369.139891 where: bonds (distance) C4'-P energy: -76.996 bonds (distance) P-C4' energy: -70.865 flat angles C4'-P-C4' energy: -80.266 flat angles P-C4'-P energy: -52.973 tors. eta vs tors. theta energy: -88.039 Dist. restrs. and SS energy: 4.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -1166.579008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.579008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.459579 (E_RNA) where: Base-Base interactions energy: -832.107 where: short stacking energy: -343.769 Base-Backbone interact. energy: 2.662 local terms energy: -340.014555 where: bonds (distance) C4'-P energy: -62.835 bonds (distance) P-C4' energy: -68.330 flat angles C4'-P-C4' energy: -79.437 flat angles P-C4'-P energy: -40.997 tors. eta vs tors. theta energy: -88.417 Dist. restrs. and SS energy: 2.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -1106.889497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.889497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.677227 (E_RNA) where: Base-Base interactions energy: -778.774 where: short stacking energy: -329.877 Base-Backbone interact. energy: -2.477 local terms energy: -328.425438 where: bonds (distance) C4'-P energy: -68.047 bonds (distance) P-C4' energy: -76.406 flat angles C4'-P-C4' energy: -60.014 flat angles P-C4'-P energy: -46.652 tors. eta vs tors. theta energy: -77.306 Dist. restrs. and SS energy: 2.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -993.979625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.979625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.857545 (E_RNA) where: Base-Base interactions energy: -702.542 where: short stacking energy: -271.283 Base-Backbone interact. energy: -0.459 local terms energy: -292.856804 where: bonds (distance) C4'-P energy: -55.812 bonds (distance) P-C4' energy: -65.142 flat angles C4'-P-C4' energy: -66.321 flat angles P-C4'-P energy: -48.149 tors. eta vs tors. theta energy: -57.433 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -1005.472092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.472092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.131527 (E_RNA) where: Base-Base interactions energy: -693.240 where: short stacking energy: -268.050 Base-Backbone interact. energy: -2.181 local terms energy: -318.710397 where: bonds (distance) C4'-P energy: -57.091 bonds (distance) P-C4' energy: -63.829 flat angles C4'-P-C4' energy: -71.975 flat angles P-C4'-P energy: -56.833 tors. eta vs tors. theta energy: -68.982 Dist. restrs. and SS energy: 8.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -941.479354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.479354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.719738 (E_RNA) where: Base-Base interactions energy: -670.483 where: short stacking energy: -250.270 Base-Backbone interact. energy: -2.403 local terms energy: -270.833585 where: bonds (distance) C4'-P energy: -59.558 bonds (distance) P-C4' energy: -50.955 flat angles C4'-P-C4' energy: -58.555 flat angles P-C4'-P energy: -35.285 tors. eta vs tors. theta energy: -66.480 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1357.767799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.767799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.349948 (E_RNA) where: Base-Base interactions energy: -956.047 where: short stacking energy: -397.237 Base-Backbone interact. energy: -0.231 local terms energy: -402.072000 where: bonds (distance) C4'-P energy: -79.495 bonds (distance) P-C4' energy: -77.098 flat angles C4'-P-C4' energy: -79.886 flat angles P-C4'-P energy: -59.303 tors. eta vs tors. theta energy: -106.289 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1339.783996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.783996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.699147 (E_RNA) where: Base-Base interactions energy: -959.926 where: short stacking energy: -413.355 Base-Backbone interact. energy: -2.716 local terms energy: -379.056623 where: bonds (distance) C4'-P energy: -69.822 bonds (distance) P-C4' energy: -67.952 flat angles C4'-P-C4' energy: -81.298 flat angles P-C4'-P energy: -55.206 tors. eta vs tors. theta energy: -104.779 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -1292.731678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.731678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.583150 (E_RNA) where: Base-Base interactions energy: -898.837 where: short stacking energy: -360.931 Base-Backbone interact. energy: -0.585 local terms energy: -402.161772 where: bonds (distance) C4'-P energy: -75.403 bonds (distance) P-C4' energy: -75.193 flat angles C4'-P-C4' energy: -88.328 flat angles P-C4'-P energy: -65.420 tors. eta vs tors. theta energy: -97.819 Dist. restrs. and SS energy: 8.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -1240.178368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.178368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.363348 (E_RNA) where: Base-Base interactions energy: -870.915 where: short stacking energy: -364.466 Base-Backbone interact. energy: 0.609 local terms energy: -372.057942 where: bonds (distance) C4'-P energy: -73.687 bonds (distance) P-C4' energy: -70.094 flat angles C4'-P-C4' energy: -72.037 flat angles P-C4'-P energy: -54.358 tors. eta vs tors. theta energy: -101.882 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -1212.750256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.750256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.160893 (E_RNA) where: Base-Base interactions energy: -883.303 where: short stacking energy: -364.324 Base-Backbone interact. energy: 0.525 local terms energy: -336.383015 where: bonds (distance) C4'-P energy: -61.957 bonds (distance) P-C4' energy: -69.028 flat angles C4'-P-C4' energy: -67.976 flat angles P-C4'-P energy: -49.602 tors. eta vs tors. theta energy: -87.821 Dist. restrs. and SS energy: 6.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -1190.001350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.001350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.737202 (E_RNA) where: Base-Base interactions energy: -845.535 where: short stacking energy: -360.278 Base-Backbone interact. energy: 0.889 local terms energy: -351.090918 where: bonds (distance) C4'-P energy: -58.039 bonds (distance) P-C4' energy: -72.772 flat angles C4'-P-C4' energy: -78.949 flat angles P-C4'-P energy: -42.421 tors. eta vs tors. theta energy: -98.910 Dist. restrs. and SS energy: 5.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -1118.248659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.248659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.424951 (E_RNA) where: Base-Base interactions energy: -757.329 where: short stacking energy: -313.706 Base-Backbone interact. energy: -0.207 local terms energy: -361.888887 where: bonds (distance) C4'-P energy: -69.665 bonds (distance) P-C4' energy: -64.643 flat angles C4'-P-C4' energy: -82.335 flat angles P-C4'-P energy: -55.519 tors. eta vs tors. theta energy: -89.727 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -1027.752105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.752105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.453309 (E_RNA) where: Base-Base interactions energy: -712.873 where: short stacking energy: -297.998 Base-Backbone interact. energy: -0.531 local terms energy: -319.050241 where: bonds (distance) C4'-P energy: -67.992 bonds (distance) P-C4' energy: -70.796 flat angles C4'-P-C4' energy: -66.162 flat angles P-C4'-P energy: -34.845 tors. eta vs tors. theta energy: -79.254 Dist. restrs. and SS energy: 4.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -1029.287212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.287212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.109545 (E_RNA) where: Base-Base interactions energy: -722.349 where: short stacking energy: -299.773 Base-Backbone interact. energy: 0.700 local terms energy: -317.460159 where: bonds (distance) C4'-P energy: -64.397 bonds (distance) P-C4' energy: -53.387 flat angles C4'-P-C4' energy: -73.760 flat angles P-C4'-P energy: -48.265 tors. eta vs tors. theta energy: -77.651 Dist. restrs. and SS energy: 9.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -934.575331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.575331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.548186 (E_RNA) where: Base-Base interactions energy: -658.156 where: short stacking energy: -266.724 Base-Backbone interact. energy: 0.718 local terms energy: -286.109642 where: bonds (distance) C4'-P energy: -54.779 bonds (distance) P-C4' energy: -68.428 flat angles C4'-P-C4' energy: -69.269 flat angles P-C4'-P energy: -34.722 tors. eta vs tors. theta energy: -58.912 Dist. restrs. and SS energy: 8.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1362.222562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.222562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.475313 (E_RNA) where: Base-Base interactions energy: -953.311 where: short stacking energy: -401.497 Base-Backbone interact. energy: -0.550 local terms energy: -409.613806 where: bonds (distance) C4'-P energy: -71.507 bonds (distance) P-C4' energy: -74.516 flat angles C4'-P-C4' energy: -89.631 flat angles P-C4'-P energy: -62.865 tors. eta vs tors. theta energy: -111.095 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1359.093578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.093578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.115671 (E_RNA) where: Base-Base interactions energy: -952.733 where: short stacking energy: -396.128 Base-Backbone interact. energy: 3.183 local terms energy: -410.565573 where: bonds (distance) C4'-P energy: -80.066 bonds (distance) P-C4' energy: -71.917 flat angles C4'-P-C4' energy: -90.610 flat angles P-C4'-P energy: -59.813 tors. eta vs tors. theta energy: -108.160 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -1285.909385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.909385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.359405 (E_RNA) where: Base-Base interactions energy: -918.777 where: short stacking energy: -366.735 Base-Backbone interact. energy: -0.302 local terms energy: -376.280237 where: bonds (distance) C4'-P energy: -70.211 bonds (distance) P-C4' energy: -74.131 flat angles C4'-P-C4' energy: -84.698 flat angles P-C4'-P energy: -52.858 tors. eta vs tors. theta energy: -94.383 Dist. restrs. and SS energy: 9.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -1241.366338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.366338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.416159 (E_RNA) where: Base-Base interactions energy: -878.116 where: short stacking energy: -345.879 Base-Backbone interact. energy: 1.275 local terms energy: -369.575047 where: bonds (distance) C4'-P energy: -67.326 bonds (distance) P-C4' energy: -73.384 flat angles C4'-P-C4' energy: -76.746 flat angles P-C4'-P energy: -56.153 tors. eta vs tors. theta energy: -95.966 Dist. restrs. and SS energy: 5.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -1202.947022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.947022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.183854 (E_RNA) where: Base-Base interactions energy: -844.089 where: short stacking energy: -345.396 Base-Backbone interact. energy: 1.123 local terms energy: -364.217893 where: bonds (distance) C4'-P energy: -71.722 bonds (distance) P-C4' energy: -70.858 flat angles C4'-P-C4' energy: -77.007 flat angles P-C4'-P energy: -46.775 tors. eta vs tors. theta energy: -97.856 Dist. restrs. and SS energy: 4.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -1217.114049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.114049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.524405 (E_RNA) where: Base-Base interactions energy: -854.948 where: short stacking energy: -339.209 Base-Backbone interact. energy: -1.035 local terms energy: -366.540806 where: bonds (distance) C4'-P energy: -66.000 bonds (distance) P-C4' energy: -75.110 flat angles C4'-P-C4' energy: -82.391 flat angles P-C4'-P energy: -50.860 tors. eta vs tors. theta energy: -92.179 Dist. restrs. and SS energy: 5.410 (S_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: 163 Temperature: 1.200000 Total energy: -1081.924496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.924496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.206180 (E_RNA) where: Base-Base interactions energy: -744.969 where: short stacking energy: -316.551 Base-Backbone interact. energy: -1.505 local terms energy: -338.731471 where: bonds (distance) C4'-P energy: -71.841 bonds (distance) P-C4' energy: -69.272 flat angles C4'-P-C4' energy: -72.205 flat angles P-C4'-P energy: -44.676 tors. eta vs tors. theta energy: -80.738 Dist. restrs. and SS energy: 3.282 (S_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: 163 Temperature: 1.250000 Total energy: -1018.971447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.971447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.674337 (E_RNA) where: Base-Base interactions energy: -729.008 where: short stacking energy: -293.134 Base-Backbone interact. energy: -2.278 local terms energy: -294.388854 where: bonds (distance) C4'-P energy: -49.741 bonds (distance) P-C4' energy: -58.343 flat angles C4'-P-C4' energy: -76.267 flat angles P-C4'-P energy: -33.108 tors. eta vs tors. theta energy: -76.931 Dist. restrs. and SS energy: 6.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -1000.918332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.918332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.404406 (E_RNA) where: Base-Base interactions energy: -708.085 where: short stacking energy: -286.680 Base-Backbone interact. energy: 1.063 local terms energy: -296.383046 where: bonds (distance) C4'-P energy: -53.232 bonds (distance) P-C4' energy: -67.636 flat angles C4'-P-C4' energy: -57.865 flat angles P-C4'-P energy: -44.628 tors. eta vs tors. theta energy: -73.022 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -931.489394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.489394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.595638 (E_RNA) where: Base-Base interactions energy: -653.693 where: short stacking energy: -256.118 Base-Backbone interact. energy: -0.840 local terms energy: -285.062804 where: bonds (distance) C4'-P energy: -64.626 bonds (distance) P-C4' energy: -54.329 flat angles C4'-P-C4' energy: -73.477 flat angles P-C4'-P energy: -30.160 tors. eta vs tors. theta energy: -62.472 Dist. restrs. and SS energy: 8.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1361.771133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.771133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.637564 (E_RNA) where: Base-Base interactions energy: -947.847 where: short stacking energy: -396.314 Base-Backbone interact. energy: 0.354 local terms energy: -415.143935 where: bonds (distance) C4'-P energy: -84.108 bonds (distance) P-C4' energy: -67.817 flat angles C4'-P-C4' energy: -92.746 flat angles P-C4'-P energy: -60.145 tors. eta vs tors. theta energy: -110.328 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1346.628795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.628795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.983213 (E_RNA) where: Base-Base interactions energy: -960.996 where: short stacking energy: -384.025 Base-Backbone interact. energy: -1.058 local terms energy: -385.928274 where: bonds (distance) C4'-P energy: -72.563 bonds (distance) P-C4' energy: -71.914 flat angles C4'-P-C4' energy: -86.737 flat angles P-C4'-P energy: -47.798 tors. eta vs tors. theta energy: -106.916 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -1280.523718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.523718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.071561 (E_RNA) where: Base-Base interactions energy: -912.340 where: short stacking energy: -392.516 Base-Backbone interact. energy: 2.831 local terms energy: -374.562352 where: bonds (distance) C4'-P energy: -59.142 bonds (distance) P-C4' energy: -75.748 flat angles C4'-P-C4' energy: -85.352 flat angles P-C4'-P energy: -51.670 tors. eta vs tors. theta energy: -102.650 Dist. restrs. and SS energy: 3.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -1243.580705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.580705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.630446 (E_RNA) where: Base-Base interactions energy: -880.751 where: short stacking energy: -374.700 Base-Backbone interact. energy: -2.126 local terms energy: -367.753707 where: bonds (distance) C4'-P energy: -79.949 bonds (distance) P-C4' energy: -70.263 flat angles C4'-P-C4' energy: -77.553 flat angles P-C4'-P energy: -43.906 tors. eta vs tors. theta energy: -96.083 Dist. restrs. and SS energy: 7.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -1207.267043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.267043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.870610 (E_RNA) where: Base-Base interactions energy: -864.190 where: short stacking energy: -353.241 Base-Backbone interact. energy: 0.727 local terms energy: -347.407694 where: bonds (distance) C4'-P energy: -63.772 bonds (distance) P-C4' energy: -70.178 flat angles C4'-P-C4' energy: -77.207 flat angles P-C4'-P energy: -46.049 tors. eta vs tors. theta energy: -90.202 Dist. restrs. and SS energy: 3.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -1111.180203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.180203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.676214 (E_RNA) where: Base-Base interactions energy: -775.517 where: short stacking energy: -318.852 Base-Backbone interact. energy: -0.689 local terms energy: -337.470497 where: bonds (distance) C4'-P energy: -70.093 bonds (distance) P-C4' energy: -72.069 flat angles C4'-P-C4' energy: -69.642 flat angles P-C4'-P energy: -47.402 tors. eta vs tors. theta energy: -78.265 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -1073.777729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.777729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.085135 (E_RNA) where: Base-Base interactions energy: -748.565 where: short stacking energy: -321.398 Base-Backbone interact. energy: 2.026 local terms energy: -337.546332 where: bonds (distance) C4'-P energy: -72.473 bonds (distance) P-C4' energy: -59.151 flat angles C4'-P-C4' energy: -79.288 flat angles P-C4'-P energy: -49.066 tors. eta vs tors. theta energy: -77.569 Dist. restrs. and SS energy: 10.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -1026.171802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.171802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.997529 (E_RNA) where: Base-Base interactions energy: -722.202 where: short stacking energy: -279.221 Base-Backbone interact. energy: -0.481 local terms energy: -305.313847 where: bonds (distance) C4'-P energy: -59.459 bonds (distance) P-C4' energy: -62.816 flat angles C4'-P-C4' energy: -70.084 flat angles P-C4'-P energy: -47.246 tors. eta vs tors. theta energy: -65.708 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -1031.100757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.100757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.433344 (E_RNA) where: Base-Base interactions energy: -746.775 where: short stacking energy: -298.127 Base-Backbone interact. energy: 0.160 local terms energy: -288.818483 where: bonds (distance) C4'-P energy: -67.384 bonds (distance) P-C4' energy: -50.772 flat angles C4'-P-C4' energy: -67.056 flat angles P-C4'-P energy: -35.703 tors. eta vs tors. theta energy: -67.904 Dist. restrs. and SS energy: 4.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -977.249143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.249143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.358504 (E_RNA) where: Base-Base interactions energy: -694.627 where: short stacking energy: -273.494 Base-Backbone interact. energy: -1.587 local terms energy: -285.145108 where: bonds (distance) C4'-P energy: -64.739 bonds (distance) P-C4' energy: -60.642 flat angles C4'-P-C4' energy: -52.812 flat angles P-C4'-P energy: -42.312 tors. eta vs tors. theta energy: -64.639 Dist. restrs. and SS energy: 4.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1357.013696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.013696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.377986 (E_RNA) where: Base-Base interactions energy: -953.840 where: short stacking energy: -392.281 Base-Backbone interact. energy: -1.932 local terms energy: -402.606164 where: bonds (distance) C4'-P energy: -76.028 bonds (distance) P-C4' energy: -75.427 flat angles C4'-P-C4' energy: -84.757 flat angles P-C4'-P energy: -63.687 tors. eta vs tors. theta energy: -102.707 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1342.755308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.755308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.758123 (E_RNA) where: Base-Base interactions energy: -956.566 where: short stacking energy: -396.630 Base-Backbone interact. energy: -1.264 local terms energy: -386.928396 where: bonds (distance) C4'-P energy: -64.099 bonds (distance) P-C4' energy: -81.349 flat angles C4'-P-C4' energy: -84.782 flat angles P-C4'-P energy: -56.551 tors. eta vs tors. theta energy: -100.147 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -1267.913095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.913095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.600608 (E_RNA) where: Base-Base interactions energy: -874.979 where: short stacking energy: -363.108 Base-Backbone interact. energy: 1.780 local terms energy: -399.401724 where: bonds (distance) C4'-P energy: -76.707 bonds (distance) P-C4' energy: -82.519 flat angles C4'-P-C4' energy: -85.707 flat angles P-C4'-P energy: -51.581 tors. eta vs tors. theta energy: -102.889 Dist. restrs. and SS energy: 4.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -1238.062799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.062799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.552294 (E_RNA) where: Base-Base interactions energy: -874.100 where: short stacking energy: -352.125 Base-Backbone interact. energy: -1.848 local terms energy: -370.604041 where: bonds (distance) C4'-P energy: -67.075 bonds (distance) P-C4' energy: -77.046 flat angles C4'-P-C4' energy: -74.835 flat angles P-C4'-P energy: -54.767 tors. eta vs tors. theta energy: -96.882 Dist. restrs. and SS energy: 8.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -1224.750918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.750918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.707183 (E_RNA) where: Base-Base interactions energy: -851.970 where: short stacking energy: -332.512 Base-Backbone interact. energy: -2.638 local terms energy: -373.099398 where: bonds (distance) C4'-P energy: -75.509 bonds (distance) P-C4' energy: -77.120 flat angles C4'-P-C4' energy: -78.756 flat angles P-C4'-P energy: -47.874 tors. eta vs tors. theta energy: -93.841 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -1172.104981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.104981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.699334 (E_RNA) where: Base-Base interactions energy: -818.780 where: short stacking energy: -333.934 Base-Backbone interact. energy: 0.503 local terms energy: -356.422396 where: bonds (distance) C4'-P energy: -71.081 bonds (distance) P-C4' energy: -70.066 flat angles C4'-P-C4' energy: -69.208 flat angles P-C4'-P energy: -55.527 tors. eta vs tors. theta energy: -90.540 Dist. restrs. and SS energy: 2.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -1079.548655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.548655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.422408 (E_RNA) where: Base-Base interactions energy: -744.980 where: short stacking energy: -304.010 Base-Backbone interact. energy: -0.104 local terms energy: -337.338583 where: bonds (distance) C4'-P energy: -64.247 bonds (distance) P-C4' energy: -66.625 flat angles C4'-P-C4' energy: -76.446 flat angles P-C4'-P energy: -42.073 tors. eta vs tors. theta energy: -87.947 Dist. restrs. and SS energy: 2.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -1006.676214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.676214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.748689 (E_RNA) where: Base-Base interactions energy: -708.299 where: short stacking energy: -299.258 Base-Backbone interact. energy: 0.040 local terms energy: -302.490516 where: bonds (distance) C4'-P energy: -53.221 bonds (distance) P-C4' energy: -76.450 flat angles C4'-P-C4' energy: -70.705 flat angles P-C4'-P energy: -37.055 tors. eta vs tors. theta energy: -65.060 Dist. restrs. and SS energy: 4.072 (S_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: 165 Temperature: 1.300000 Total energy: -999.082457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.082457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.061039 (E_RNA) where: Base-Base interactions energy: -705.982 where: short stacking energy: -289.711 Base-Backbone interact. energy: 1.964 local terms energy: -298.042792 where: bonds (distance) C4'-P energy: -58.157 bonds (distance) P-C4' energy: -53.784 flat angles C4'-P-C4' energy: -68.369 flat angles P-C4'-P energy: -51.174 tors. eta vs tors. theta energy: -66.559 Dist. restrs. and SS energy: 2.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -983.493631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.493631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.128899 (E_RNA) where: Base-Base interactions energy: -715.157 where: short stacking energy: -291.645 Base-Backbone interact. energy: 1.891 local terms energy: -276.863239 where: bonds (distance) C4'-P energy: -45.224 bonds (distance) P-C4' energy: -57.766 flat angles C4'-P-C4' energy: -64.879 flat angles P-C4'-P energy: -41.459 tors. eta vs tors. theta energy: -67.536 Dist. restrs. and SS energy: 6.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1350.082102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.082102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.311459 (E_RNA) where: Base-Base interactions energy: -943.375 where: short stacking energy: -394.106 Base-Backbone interact. energy: -1.143 local terms energy: -407.793500 where: bonds (distance) C4'-P energy: -69.180 bonds (distance) P-C4' energy: -81.312 flat angles C4'-P-C4' energy: -83.302 flat angles P-C4'-P energy: -63.381 tors. eta vs tors. theta energy: -110.619 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1322.032099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.032099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.520211 (E_RNA) where: Base-Base interactions energy: -928.654 where: short stacking energy: -386.029 Base-Backbone interact. energy: -2.705 local terms energy: -392.160523 where: bonds (distance) C4'-P energy: -76.931 bonds (distance) P-C4' energy: -71.328 flat angles C4'-P-C4' energy: -84.322 flat angles P-C4'-P energy: -52.268 tors. eta vs tors. theta energy: -107.311 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -1282.555963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.555963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.098917 (E_RNA) where: Base-Base interactions energy: -927.358 where: short stacking energy: -383.788 Base-Backbone interact. energy: -0.816 local terms energy: -361.925034 where: bonds (distance) C4'-P energy: -63.951 bonds (distance) P-C4' energy: -73.869 flat angles C4'-P-C4' energy: -73.299 flat angles P-C4'-P energy: -47.998 tors. eta vs tors. theta energy: -102.808 Dist. restrs. and SS energy: 7.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -1236.171489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.171489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.682471 (E_RNA) where: Base-Base interactions energy: -857.871 where: short stacking energy: -373.364 Base-Backbone interact. energy: -1.080 local terms energy: -380.731288 where: bonds (distance) C4'-P energy: -77.106 bonds (distance) P-C4' energy: -57.374 flat angles C4'-P-C4' energy: -76.908 flat angles P-C4'-P energy: -66.495 tors. eta vs tors. theta energy: -102.847 Dist. restrs. and SS energy: 3.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -1262.363226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.363226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.671610 (E_RNA) where: Base-Base interactions energy: -895.201 where: short stacking energy: -359.511 Base-Backbone interact. energy: -2.224 local terms energy: -367.246545 where: bonds (distance) C4'-P energy: -71.148 bonds (distance) P-C4' energy: -57.771 flat angles C4'-P-C4' energy: -75.065 flat angles P-C4'-P energy: -56.320 tors. eta vs tors. theta energy: -106.942 Dist. restrs. and SS energy: 2.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -1119.521286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.521286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.797006 (E_RNA) where: Base-Base interactions energy: -791.993 where: short stacking energy: -328.959 Base-Backbone interact. energy: -0.047 local terms energy: -329.756687 where: bonds (distance) C4'-P energy: -61.524 bonds (distance) P-C4' energy: -62.491 flat angles C4'-P-C4' energy: -69.165 flat angles P-C4'-P energy: -51.227 tors. eta vs tors. theta energy: -85.350 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -1077.116319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.116319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.288465 (E_RNA) where: Base-Base interactions energy: -778.903 where: short stacking energy: -327.015 Base-Backbone interact. energy: 4.457 local terms energy: -304.842645 where: bonds (distance) C4'-P energy: -58.444 bonds (distance) P-C4' energy: -57.123 flat angles C4'-P-C4' energy: -75.978 flat angles P-C4'-P energy: -38.441 tors. eta vs tors. theta energy: -74.857 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -1024.601313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.601313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.770352 (E_RNA) where: Base-Base interactions energy: -717.719 where: short stacking energy: -288.920 Base-Backbone interact. energy: 2.031 local terms energy: -310.083043 where: bonds (distance) C4'-P energy: -74.128 bonds (distance) P-C4' energy: -65.279 flat angles C4'-P-C4' energy: -67.890 flat angles P-C4'-P energy: -43.904 tors. eta vs tors. theta energy: -58.882 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -1046.992443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.992443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.082153 (E_RNA) where: Base-Base interactions energy: -748.811 where: short stacking energy: -289.197 Base-Backbone interact. energy: 0.123 local terms energy: -306.394143 where: bonds (distance) C4'-P energy: -62.366 bonds (distance) P-C4' energy: -68.413 flat angles C4'-P-C4' energy: -64.036 flat angles P-C4'-P energy: -36.057 tors. eta vs tors. theta energy: -75.522 Dist. restrs. and SS energy: 8.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -969.408773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.408773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.226397 (E_RNA) where: Base-Base interactions energy: -670.186 where: short stacking energy: -277.561 Base-Backbone interact. energy: 3.613 local terms energy: -313.653343 where: bonds (distance) C4'-P energy: -50.299 bonds (distance) P-C4' energy: -76.910 flat angles C4'-P-C4' energy: -68.657 flat angles P-C4'-P energy: -42.962 tors. eta vs tors. theta energy: -74.826 Dist. restrs. and SS energy: 10.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1384.747575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.747575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.331453 (E_RNA) where: Base-Base interactions energy: -967.025 where: short stacking energy: -405.700 Base-Backbone interact. energy: -0.326 local terms energy: -417.980914 where: bonds (distance) C4'-P energy: -80.413 bonds (distance) P-C4' energy: -74.418 flat angles C4'-P-C4' energy: -90.538 flat angles P-C4'-P energy: -57.715 tors. eta vs tors. theta energy: -114.898 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1325.623306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.623306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.898206 (E_RNA) where: Base-Base interactions energy: -937.437 where: short stacking energy: -381.264 Base-Backbone interact. energy: -2.203 local terms energy: -388.257507 where: bonds (distance) C4'-P energy: -76.245 bonds (distance) P-C4' energy: -70.171 flat angles C4'-P-C4' energy: -89.026 flat angles P-C4'-P energy: -53.217 tors. eta vs tors. theta energy: -99.599 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -1274.726676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.726676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.869664 (E_RNA) where: Base-Base interactions energy: -908.240 where: short stacking energy: -367.005 Base-Backbone interact. energy: -1.182 local terms energy: -376.447605 where: bonds (distance) C4'-P energy: -71.262 bonds (distance) P-C4' energy: -79.827 flat angles C4'-P-C4' energy: -81.547 flat angles P-C4'-P energy: -48.617 tors. eta vs tors. theta energy: -95.195 Dist. restrs. and SS energy: 11.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -1268.273764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.273764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.415540 (E_RNA) where: Base-Base interactions energy: -889.407 where: short stacking energy: -350.737 Base-Backbone interact. energy: -0.234 local terms energy: -380.773948 where: bonds (distance) C4'-P energy: -75.689 bonds (distance) P-C4' energy: -76.652 flat angles C4'-P-C4' energy: -73.137 flat angles P-C4'-P energy: -53.516 tors. eta vs tors. theta energy: -101.779 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -1219.948420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.948420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.903193 (E_RNA) where: Base-Base interactions energy: -881.654 where: short stacking energy: -382.608 Base-Backbone interact. energy: -3.550 local terms energy: -336.699620 where: bonds (distance) C4'-P energy: -53.108 bonds (distance) P-C4' energy: -66.677 flat angles C4'-P-C4' energy: -83.418 flat angles P-C4'-P energy: -32.533 tors. eta vs tors. theta energy: -100.963 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -1165.041080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.041080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.819827 (E_RNA) where: Base-Base interactions energy: -813.300 where: short stacking energy: -327.949 Base-Backbone interact. energy: -0.315 local terms energy: -353.205539 where: bonds (distance) C4'-P energy: -73.376 bonds (distance) P-C4' energy: -70.506 flat angles C4'-P-C4' energy: -78.516 flat angles P-C4'-P energy: -38.928 tors. eta vs tors. theta energy: -91.879 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -1068.262091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.262091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.726511 (E_RNA) where: Base-Base interactions energy: -774.894 where: short stacking energy: -325.143 Base-Backbone interact. energy: -2.595 local terms energy: -296.237017 where: bonds (distance) C4'-P energy: -53.109 bonds (distance) P-C4' energy: -67.216 flat angles C4'-P-C4' energy: -59.903 flat angles P-C4'-P energy: -41.165 tors. eta vs tors. theta energy: -74.844 Dist. restrs. and SS energy: 5.464 (S_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: 167 Temperature: 1.250000 Total energy: -1024.165569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.165569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.949005 (E_RNA) where: Base-Base interactions energy: -718.968 where: short stacking energy: -292.680 Base-Backbone interact. energy: -2.804 local terms energy: -307.177322 where: bonds (distance) C4'-P energy: -50.152 bonds (distance) P-C4' energy: -70.011 flat angles C4'-P-C4' energy: -71.850 flat angles P-C4'-P energy: -42.186 tors. eta vs tors. theta energy: -72.978 Dist. restrs. and SS energy: 4.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -983.208046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.208046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.948795 (E_RNA) where: Base-Base interactions energy: -689.109 where: short stacking energy: -277.353 Base-Backbone interact. energy: -2.561 local terms energy: -302.278317 where: bonds (distance) C4'-P energy: -55.085 bonds (distance) P-C4' energy: -61.333 flat angles C4'-P-C4' energy: -81.456 flat angles P-C4'-P energy: -42.197 tors. eta vs tors. theta energy: -62.208 Dist. restrs. and SS energy: 10.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -934.957823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.957823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.645226 (E_RNA) where: Base-Base interactions energy: -663.397 where: short stacking energy: -267.699 Base-Backbone interact. energy: 4.162 local terms energy: -281.410886 where: bonds (distance) C4'-P energy: -52.433 bonds (distance) P-C4' energy: -59.952 flat angles C4'-P-C4' energy: -70.434 flat angles P-C4'-P energy: -43.183 tors. eta vs tors. theta energy: -55.410 Dist. restrs. and SS energy: 5.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1366.723454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.723454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.702919 (E_RNA) where: Base-Base interactions energy: -985.047 where: short stacking energy: -406.330 Base-Backbone interact. energy: 4.677 local terms energy: -387.333269 where: bonds (distance) C4'-P energy: -68.859 bonds (distance) P-C4' energy: -75.395 flat angles C4'-P-C4' energy: -79.803 flat angles P-C4'-P energy: -55.034 tors. eta vs tors. theta energy: -108.243 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1313.713207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.713207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.244688 (E_RNA) where: Base-Base interactions energy: -934.509 where: short stacking energy: -388.941 Base-Backbone interact. energy: -0.115 local terms energy: -380.621481 where: bonds (distance) C4'-P energy: -60.454 bonds (distance) P-C4' energy: -81.991 flat angles C4'-P-C4' energy: -84.685 flat angles P-C4'-P energy: -51.520 tors. eta vs tors. theta energy: -101.971 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -1277.583307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.583307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.739671 (E_RNA) where: Base-Base interactions energy: -887.251 where: short stacking energy: -370.789 Base-Backbone interact. energy: -3.539 local terms energy: -393.949188 where: bonds (distance) C4'-P energy: -73.841 bonds (distance) P-C4' energy: -70.674 flat angles C4'-P-C4' energy: -89.019 flat angles P-C4'-P energy: -56.774 tors. eta vs tors. theta energy: -103.641 Dist. restrs. and SS energy: 7.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -1259.623470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.623470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.458844 (E_RNA) where: Base-Base interactions energy: -908.493 where: short stacking energy: -375.968 Base-Backbone interact. energy: 3.006 local terms energy: -357.971488 where: bonds (distance) C4'-P energy: -61.488 bonds (distance) P-C4' energy: -58.453 flat angles C4'-P-C4' energy: -81.179 flat angles P-C4'-P energy: -57.261 tors. eta vs tors. theta energy: -99.590 Dist. restrs. and SS energy: 3.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -1232.385050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.385050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.004922 (E_RNA) where: Base-Base interactions energy: -873.179 where: short stacking energy: -359.116 Base-Backbone interact. energy: -1.994 local terms energy: -359.832263 where: bonds (distance) C4'-P energy: -66.826 bonds (distance) P-C4' energy: -64.154 flat angles C4'-P-C4' energy: -80.796 flat angles P-C4'-P energy: -53.514 tors. eta vs tors. theta energy: -94.543 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -1173.385625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.385625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.979388 (E_RNA) where: Base-Base interactions energy: -819.932 where: short stacking energy: -358.302 Base-Backbone interact. energy: -2.948 local terms energy: -351.098824 where: bonds (distance) C4'-P energy: -70.290 bonds (distance) P-C4' energy: -51.909 flat angles C4'-P-C4' energy: -80.708 flat angles P-C4'-P energy: -56.708 tors. eta vs tors. theta energy: -91.483 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -1085.097712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.097712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.553563 (E_RNA) where: Base-Base interactions energy: -763.673 where: short stacking energy: -311.375 Base-Backbone interact. energy: 2.791 local terms energy: -326.671927 where: bonds (distance) C4'-P energy: -65.164 bonds (distance) P-C4' energy: -73.916 flat angles C4'-P-C4' energy: -65.312 flat angles P-C4'-P energy: -42.187 tors. eta vs tors. theta energy: -80.093 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -1082.577092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.577092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.540065 (E_RNA) where: Base-Base interactions energy: -774.339 where: short stacking energy: -310.609 Base-Backbone interact. energy: -1.116 local terms energy: -310.085042 where: bonds (distance) C4'-P energy: -62.260 bonds (distance) P-C4' energy: -53.704 flat angles C4'-P-C4' energy: -69.622 flat angles P-C4'-P energy: -49.381 tors. eta vs tors. theta energy: -75.119 Dist. restrs. and SS energy: 2.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -990.372136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.372136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.641878 (E_RNA) where: Base-Base interactions energy: -683.535 where: short stacking energy: -274.593 Base-Backbone interact. energy: -1.286 local terms energy: -310.820198 where: bonds (distance) C4'-P energy: -75.949 bonds (distance) P-C4' energy: -66.835 flat angles C4'-P-C4' energy: -65.697 flat angles P-C4'-P energy: -32.559 tors. eta vs tors. theta energy: -69.781 Dist. restrs. and SS energy: 5.270 (S_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: 168 Temperature: 1.350000 Total energy: -906.669561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.669561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.587878 (E_RNA) where: Base-Base interactions energy: -665.381 where: short stacking energy: -244.576 Base-Backbone interact. energy: 1.399 local terms energy: -253.606346 where: bonds (distance) C4'-P energy: -51.344 bonds (distance) P-C4' energy: -54.191 flat angles C4'-P-C4' energy: -48.858 flat angles P-C4'-P energy: -39.736 tors. eta vs tors. theta energy: -59.478 Dist. restrs. and SS energy: 10.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1370.043335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.043335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.785722 (E_RNA) where: Base-Base interactions energy: -964.873 where: short stacking energy: -392.668 Base-Backbone interact. energy: -0.173 local terms energy: -407.739484 where: bonds (distance) C4'-P energy: -82.935 bonds (distance) P-C4' energy: -81.370 flat angles C4'-P-C4' energy: -81.567 flat angles P-C4'-P energy: -52.385 tors. eta vs tors. theta energy: -109.481 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1309.887128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.887128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.595177 (E_RNA) where: Base-Base interactions energy: -934.415 where: short stacking energy: -387.047 Base-Backbone interact. energy: -2.058 local terms energy: -379.122997 where: bonds (distance) C4'-P energy: -72.341 bonds (distance) P-C4' energy: -72.006 flat angles C4'-P-C4' energy: -81.578 flat angles P-C4'-P energy: -50.513 tors. eta vs tors. theta energy: -102.685 Dist. restrs. and SS energy: 5.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -1289.871592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.871592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.336633 (E_RNA) where: Base-Base interactions energy: -906.618 where: short stacking energy: -372.062 Base-Backbone interact. energy: 0.037 local terms energy: -384.755927 where: bonds (distance) C4'-P energy: -81.263 bonds (distance) P-C4' energy: -72.473 flat angles C4'-P-C4' energy: -80.104 flat angles P-C4'-P energy: -47.687 tors. eta vs tors. theta energy: -103.230 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -1244.506072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.506072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.557293 (E_RNA) where: Base-Base interactions energy: -898.646 where: short stacking energy: -369.396 Base-Backbone interact. energy: -0.924 local terms energy: -347.987203 where: bonds (distance) C4'-P energy: -60.085 bonds (distance) P-C4' energy: -65.560 flat angles C4'-P-C4' energy: -69.036 flat angles P-C4'-P energy: -58.298 tors. eta vs tors. theta energy: -95.009 Dist. restrs. and SS energy: 3.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -1225.507868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.507868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.069440 (E_RNA) where: Base-Base interactions energy: -860.182 where: short stacking energy: -361.913 Base-Backbone interact. energy: 1.826 local terms energy: -369.712960 where: bonds (distance) C4'-P energy: -67.405 bonds (distance) P-C4' energy: -66.012 flat angles C4'-P-C4' energy: -80.508 flat angles P-C4'-P energy: -52.244 tors. eta vs tors. theta energy: -103.544 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -1171.088454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.088454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.234952 (E_RNA) where: Base-Base interactions energy: -821.652 where: short stacking energy: -344.814 Base-Backbone interact. energy: 2.273 local terms energy: -352.855736 where: bonds (distance) C4'-P energy: -69.583 bonds (distance) P-C4' energy: -59.144 flat angles C4'-P-C4' energy: -79.807 flat angles P-C4'-P energy: -45.393 tors. eta vs tors. theta energy: -98.928 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -1129.081780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.081780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.185715 (E_RNA) where: Base-Base interactions energy: -798.649 where: short stacking energy: -317.586 Base-Backbone interact. energy: 0.075 local terms energy: -334.611322 where: bonds (distance) C4'-P energy: -71.832 bonds (distance) P-C4' energy: -65.296 flat angles C4'-P-C4' energy: -74.580 flat angles P-C4'-P energy: -48.560 tors. eta vs tors. theta energy: -74.345 Dist. restrs. and SS energy: 4.104 (S_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: 169 Temperature: 1.250000 Total energy: -1069.399654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.399654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.329370 (E_RNA) where: Base-Base interactions energy: -748.547 where: short stacking energy: -300.879 Base-Backbone interact. energy: -0.758 local terms energy: -321.024714 where: bonds (distance) C4'-P energy: -65.249 bonds (distance) P-C4' energy: -70.280 flat angles C4'-P-C4' energy: -69.538 flat angles P-C4'-P energy: -35.767 tors. eta vs tors. theta energy: -80.191 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -1039.421009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.421009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.186264 (E_RNA) where: Base-Base interactions energy: -740.935 where: short stacking energy: -312.041 Base-Backbone interact. energy: -1.261 local terms energy: -302.990071 where: bonds (distance) C4'-P energy: -52.514 bonds (distance) P-C4' energy: -62.508 flat angles C4'-P-C4' energy: -62.451 flat angles P-C4'-P energy: -41.498 tors. eta vs tors. theta energy: -84.019 Dist. restrs. and SS energy: 5.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -926.057915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.057915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.811008 (E_RNA) where: Base-Base interactions energy: -663.913 where: short stacking energy: -242.535 Base-Backbone interact. energy: -1.767 local terms energy: -264.131413 where: bonds (distance) C4'-P energy: -43.274 bonds (distance) P-C4' energy: -61.274 flat angles C4'-P-C4' energy: -56.401 flat angles P-C4'-P energy: -50.054 tors. eta vs tors. theta energy: -53.128 Dist. restrs. and SS energy: 3.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1347.275605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.275605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.542215 (E_RNA) where: Base-Base interactions energy: -953.503 where: short stacking energy: -401.991 Base-Backbone interact. energy: -0.208 local terms energy: -401.831314 where: bonds (distance) C4'-P energy: -74.175 bonds (distance) P-C4' energy: -76.268 flat angles C4'-P-C4' energy: -85.518 flat angles P-C4'-P energy: -56.426 tors. eta vs tors. theta energy: -109.445 Dist. restrs. and SS energy: 8.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1346.909555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.909555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.678993 (E_RNA) where: Base-Base interactions energy: -970.594 where: short stacking energy: -398.888 Base-Backbone interact. energy: -2.207 local terms energy: -375.878794 where: bonds (distance) C4'-P energy: -68.190 bonds (distance) P-C4' energy: -72.316 flat angles C4'-P-C4' energy: -86.222 flat angles P-C4'-P energy: -43.937 tors. eta vs tors. theta energy: -105.214 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -1299.336744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.336744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.545788 (E_RNA) where: Base-Base interactions energy: -940.821 where: short stacking energy: -378.862 Base-Backbone interact. energy: -1.287 local terms energy: -359.438172 where: bonds (distance) C4'-P energy: -70.727 bonds (distance) P-C4' energy: -71.279 flat angles C4'-P-C4' energy: -72.929 flat angles P-C4'-P energy: -51.333 tors. eta vs tors. theta energy: -93.171 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -1250.882327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.882327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.604567 (E_RNA) where: Base-Base interactions energy: -891.450 where: short stacking energy: -359.072 Base-Backbone interact. energy: -2.627 local terms energy: -360.527324 where: bonds (distance) C4'-P energy: -65.454 bonds (distance) P-C4' energy: -64.100 flat angles C4'-P-C4' energy: -80.010 flat angles P-C4'-P energy: -48.325 tors. eta vs tors. theta energy: -102.639 Dist. restrs. and SS energy: 3.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -1236.175099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.175099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.130724 (E_RNA) where: Base-Base interactions energy: -870.671 where: short stacking energy: -355.293 Base-Backbone interact. energy: -3.979 local terms energy: -364.480483 where: bonds (distance) C4'-P energy: -56.356 bonds (distance) P-C4' energy: -54.783 flat angles C4'-P-C4' energy: -86.384 flat angles P-C4'-P energy: -62.569 tors. eta vs tors. theta energy: -104.388 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -1156.654956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.654956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.078244 (E_RNA) where: Base-Base interactions energy: -835.650 where: short stacking energy: -323.449 Base-Backbone interact. energy: -0.288 local terms energy: -322.140892 where: bonds (distance) C4'-P energy: -51.691 bonds (distance) P-C4' energy: -59.609 flat angles C4'-P-C4' energy: -68.001 flat angles P-C4'-P energy: -56.749 tors. eta vs tors. theta energy: -86.091 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -1120.550996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.550996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.222320 (E_RNA) where: Base-Base interactions energy: -777.422 where: short stacking energy: -313.814 Base-Backbone interact. energy: 1.525 local terms energy: -347.324852 where: bonds (distance) C4'-P energy: -70.657 bonds (distance) P-C4' energy: -73.502 flat angles C4'-P-C4' energy: -78.929 flat angles P-C4'-P energy: -51.222 tors. eta vs tors. theta energy: -73.015 Dist. restrs. and SS energy: 2.671 (S_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: 170 Temperature: 1.250000 Total energy: -1041.084941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.084941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.622076 (E_RNA) where: Base-Base interactions energy: -729.085 where: short stacking energy: -282.424 Base-Backbone interact. energy: -2.139 local terms energy: -312.398081 where: bonds (distance) C4'-P energy: -67.748 bonds (distance) P-C4' energy: -60.498 flat angles C4'-P-C4' energy: -74.311 flat angles P-C4'-P energy: -39.541 tors. eta vs tors. theta energy: -70.301 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -984.757426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.757426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.226514 (E_RNA) where: Base-Base interactions energy: -709.605 where: short stacking energy: -279.913 Base-Backbone interact. energy: 0.342 local terms energy: -282.963095 where: bonds (distance) C4'-P energy: -54.943 bonds (distance) P-C4' energy: -51.506 flat angles C4'-P-C4' energy: -70.844 flat angles P-C4'-P energy: -41.603 tors. eta vs tors. theta energy: -64.067 Dist. restrs. and SS energy: 7.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -922.515459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.515459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.357670 (E_RNA) where: Base-Base interactions energy: -644.975 where: short stacking energy: -246.643 Base-Backbone interact. energy: 1.421 local terms energy: -283.803243 where: bonds (distance) C4'-P energy: -62.443 bonds (distance) P-C4' energy: -76.206 flat angles C4'-P-C4' energy: -62.764 flat angles P-C4'-P energy: -36.311 tors. eta vs tors. theta energy: -46.079 Dist. restrs. and SS energy: 4.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1351.551312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.551312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.731026 (E_RNA) where: Base-Base interactions energy: -958.368 where: short stacking energy: -396.701 Base-Backbone interact. energy: -1.471 local terms energy: -397.891848 where: bonds (distance) C4'-P energy: -68.061 bonds (distance) P-C4' energy: -77.861 flat angles C4'-P-C4' energy: -86.853 flat angles P-C4'-P energy: -59.767 tors. eta vs tors. theta energy: -105.349 Dist. restrs. and SS energy: 6.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1349.144766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.144766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.359489 (E_RNA) where: Base-Base interactions energy: -955.407 where: short stacking energy: -400.870 Base-Backbone interact. energy: -3.288 local terms energy: -397.664387 where: bonds (distance) C4'-P energy: -71.703 bonds (distance) P-C4' energy: -84.697 flat angles C4'-P-C4' energy: -79.965 flat angles P-C4'-P energy: -52.927 tors. eta vs tors. theta energy: -108.373 Dist. restrs. and SS energy: 7.215 (S_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: 171 Temperature: 1.000000 Total energy: -1292.713524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.713524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.176045 (E_RNA) where: Base-Base interactions energy: -921.717 where: short stacking energy: -384.719 Base-Backbone interact. energy: 1.411 local terms energy: -374.869154 where: bonds (distance) C4'-P energy: -66.372 bonds (distance) P-C4' energy: -71.827 flat angles C4'-P-C4' energy: -86.124 flat angles P-C4'-P energy: -55.024 tors. eta vs tors. theta energy: -95.521 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -1247.284834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.284834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.760664 (E_RNA) where: Base-Base interactions energy: -893.382 where: short stacking energy: -356.568 Base-Backbone interact. energy: -2.054 local terms energy: -355.323918 where: bonds (distance) C4'-P energy: -60.195 bonds (distance) P-C4' energy: -72.495 flat angles C4'-P-C4' energy: -82.615 flat angles P-C4'-P energy: -45.775 tors. eta vs tors. theta energy: -94.244 Dist. restrs. and SS energy: 3.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -1222.955906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.955906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.425338 (E_RNA) where: Base-Base interactions energy: -874.917 where: short stacking energy: -344.794 Base-Backbone interact. energy: 1.255 local terms energy: -352.763689 where: bonds (distance) C4'-P energy: -60.795 bonds (distance) P-C4' energy: -62.602 flat angles C4'-P-C4' energy: -76.634 flat angles P-C4'-P energy: -53.229 tors. eta vs tors. theta energy: -99.504 Dist. restrs. and SS energy: 3.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -1164.783531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.783531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.008810 (E_RNA) where: Base-Base interactions energy: -815.772 where: short stacking energy: -332.359 Base-Backbone interact. energy: 0.166 local terms energy: -351.402576 where: bonds (distance) C4'-P energy: -56.940 bonds (distance) P-C4' energy: -75.653 flat angles C4'-P-C4' energy: -72.844 flat angles P-C4'-P energy: -53.237 tors. eta vs tors. theta energy: -92.729 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -1109.570308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.570308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.080864 (E_RNA) where: Base-Base interactions energy: -782.186 where: short stacking energy: -320.407 Base-Backbone interact. energy: -0.611 local terms energy: -329.283271 where: bonds (distance) C4'-P energy: -59.757 bonds (distance) P-C4' energy: -71.491 flat angles C4'-P-C4' energy: -72.734 flat angles P-C4'-P energy: -39.573 tors. eta vs tors. theta energy: -85.727 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -1052.476680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.476680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.169769 (E_RNA) where: Base-Base interactions energy: -764.283 where: short stacking energy: -303.763 Base-Backbone interact. energy: -1.666 local terms energy: -292.220131 where: bonds (distance) C4'-P energy: -56.944 bonds (distance) P-C4' energy: -63.335 flat angles C4'-P-C4' energy: -61.671 flat angles P-C4'-P energy: -36.466 tors. eta vs tors. theta energy: -73.805 Dist. restrs. and SS energy: 5.693 (S_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: 171 Temperature: 1.300000 Total energy: -988.146289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.146289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.958160 (E_RNA) where: Base-Base interactions energy: -699.379 where: short stacking energy: -279.045 Base-Backbone interact. energy: -3.484 local terms energy: -289.094930 where: bonds (distance) C4'-P energy: -56.975 bonds (distance) P-C4' energy: -55.141 flat angles C4'-P-C4' energy: -61.781 flat angles P-C4'-P energy: -45.257 tors. eta vs tors. theta energy: -69.942 Dist. restrs. and SS energy: 3.812 (S_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: 171 Temperature: 1.350000 Total energy: -915.948530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.948530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.945323 (E_RNA) where: Base-Base interactions energy: -654.534 where: short stacking energy: -259.415 Base-Backbone interact. energy: 4.181 local terms energy: -268.592644 where: bonds (distance) C4'-P energy: -55.628 bonds (distance) P-C4' energy: -46.090 flat angles C4'-P-C4' energy: -64.575 flat angles P-C4'-P energy: -43.618 tors. eta vs tors. theta energy: -58.680 Dist. restrs. and SS energy: 2.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1372.157180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.157180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.129436 (E_RNA) where: Base-Base interactions energy: -968.340 where: short stacking energy: -400.845 Base-Backbone interact. energy: -1.802 local terms energy: -402.986922 where: bonds (distance) C4'-P energy: -70.935 bonds (distance) P-C4' energy: -82.046 flat angles C4'-P-C4' energy: -82.932 flat angles P-C4'-P energy: -59.123 tors. eta vs tors. theta energy: -107.951 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1339.376962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.376962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.815730 (E_RNA) where: Base-Base interactions energy: -954.974 where: short stacking energy: -380.379 Base-Backbone interact. energy: -1.753 local terms energy: -389.088944 where: bonds (distance) C4'-P energy: -79.647 bonds (distance) P-C4' energy: -72.260 flat angles C4'-P-C4' energy: -86.215 flat angles P-C4'-P energy: -43.117 tors. eta vs tors. theta energy: -107.850 Dist. restrs. and SS energy: 6.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -1278.956737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.956737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.613472 (E_RNA) where: Base-Base interactions energy: -909.754 where: short stacking energy: -355.815 Base-Backbone interact. energy: 1.934 local terms energy: -373.793512 where: bonds (distance) C4'-P energy: -73.998 bonds (distance) P-C4' energy: -73.609 flat angles C4'-P-C4' energy: -79.849 flat angles P-C4'-P energy: -50.735 tors. eta vs tors. theta energy: -95.603 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -1268.471210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.471210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.410370 (E_RNA) where: Base-Base interactions energy: -906.345 where: short stacking energy: -368.002 Base-Backbone interact. energy: 3.931 local terms energy: -367.996836 where: bonds (distance) C4'-P energy: -58.260 bonds (distance) P-C4' energy: -86.768 flat angles C4'-P-C4' energy: -79.212 flat angles P-C4'-P energy: -50.188 tors. eta vs tors. theta energy: -93.570 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -1226.263098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.263098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.488453 (E_RNA) where: Base-Base interactions energy: -877.497 where: short stacking energy: -360.066 Base-Backbone interact. energy: -0.906 local terms energy: -351.085994 where: bonds (distance) C4'-P energy: -59.712 bonds (distance) P-C4' energy: -68.862 flat angles C4'-P-C4' energy: -75.926 flat angles P-C4'-P energy: -47.335 tors. eta vs tors. theta energy: -99.251 Dist. restrs. and SS energy: 3.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -1165.332284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.332284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.364295 (E_RNA) where: Base-Base interactions energy: -814.893 where: short stacking energy: -332.421 Base-Backbone interact. energy: -2.946 local terms energy: -349.524651 where: bonds (distance) C4'-P energy: -69.325 bonds (distance) P-C4' energy: -66.080 flat angles C4'-P-C4' energy: -70.882 flat angles P-C4'-P energy: -56.150 tors. eta vs tors. theta energy: -87.088 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -1066.050882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.050882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.306916 (E_RNA) where: Base-Base interactions energy: -766.606 where: short stacking energy: -311.007 Base-Backbone interact. energy: 2.691 local terms energy: -307.391992 where: bonds (distance) C4'-P energy: -69.831 bonds (distance) P-C4' energy: -58.104 flat angles C4'-P-C4' energy: -61.617 flat angles P-C4'-P energy: -49.514 tors. eta vs tors. theta energy: -68.327 Dist. restrs. and SS energy: 5.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -1033.275906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.275906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.186387 (E_RNA) where: Base-Base interactions energy: -738.985 where: short stacking energy: -287.211 Base-Backbone interact. energy: -0.610 local terms energy: -298.591219 where: bonds (distance) C4'-P energy: -68.676 bonds (distance) P-C4' energy: -56.336 flat angles C4'-P-C4' energy: -67.031 flat angles P-C4'-P energy: -39.210 tors. eta vs tors. theta energy: -67.338 Dist. restrs. and SS energy: 4.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -962.129294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.129294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.193529 (E_RNA) where: Base-Base interactions energy: -684.802 where: short stacking energy: -257.635 Base-Backbone interact. energy: -1.484 local terms energy: -280.907333 where: bonds (distance) C4'-P energy: -51.265 bonds (distance) P-C4' energy: -60.624 flat angles C4'-P-C4' energy: -59.874 flat angles P-C4'-P energy: -39.753 tors. eta vs tors. theta energy: -69.392 Dist. restrs. and SS energy: 5.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -954.681658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.681658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.548118 (E_RNA) where: Base-Base interactions energy: -660.562 where: short stacking energy: -255.657 Base-Backbone interact. energy: 1.036 local terms energy: -297.021986 where: bonds (distance) C4'-P energy: -54.303 bonds (distance) P-C4' energy: -58.655 flat angles C4'-P-C4' energy: -60.410 flat angles P-C4'-P energy: -52.979 tors. eta vs tors. theta energy: -70.676 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1389.378154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.378154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.431606 (E_RNA) where: Base-Base interactions energy: -999.570 where: short stacking energy: -411.663 Base-Backbone interact. energy: -1.598 local terms energy: -389.263387 where: bonds (distance) C4'-P energy: -60.952 bonds (distance) P-C4' energy: -74.942 flat angles C4'-P-C4' energy: -86.110 flat angles P-C4'-P energy: -58.001 tors. eta vs tors. theta energy: -109.259 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1328.164621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.164621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.179018 (E_RNA) where: Base-Base interactions energy: -940.851 where: short stacking energy: -385.322 Base-Backbone interact. energy: -3.797 local terms energy: -390.530507 where: bonds (distance) C4'-P energy: -78.242 bonds (distance) P-C4' energy: -67.400 flat angles C4'-P-C4' energy: -85.489 flat angles P-C4'-P energy: -50.379 tors. eta vs tors. theta energy: -109.021 Dist. restrs. and SS energy: 7.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -1291.832938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.832938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.249653 (E_RNA) where: Base-Base interactions energy: -930.230 where: short stacking energy: -382.303 Base-Backbone interact. energy: 0.732 local terms energy: -364.751309 where: bonds (distance) C4'-P energy: -71.428 bonds (distance) P-C4' energy: -66.063 flat angles C4'-P-C4' energy: -79.406 flat angles P-C4'-P energy: -49.488 tors. eta vs tors. theta energy: -98.366 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -1270.210142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.210142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.746707 (E_RNA) where: Base-Base interactions energy: -904.770 where: short stacking energy: -372.573 Base-Backbone interact. energy: 0.473 local terms energy: -369.448850 where: bonds (distance) C4'-P energy: -64.213 bonds (distance) P-C4' energy: -68.773 flat angles C4'-P-C4' energy: -83.180 flat angles P-C4'-P energy: -50.159 tors. eta vs tors. theta energy: -103.124 Dist. restrs. and SS energy: 3.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -1213.438697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.438697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.025202 (E_RNA) where: Base-Base interactions energy: -877.200 where: short stacking energy: -363.043 Base-Backbone interact. energy: -1.530 local terms energy: -337.294975 where: bonds (distance) C4'-P energy: -55.136 bonds (distance) P-C4' energy: -61.477 flat angles C4'-P-C4' energy: -79.597 flat angles P-C4'-P energy: -55.156 tors. eta vs tors. theta energy: -85.929 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -1105.613336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.613336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.096412 (E_RNA) where: Base-Base interactions energy: -771.566 where: short stacking energy: -311.005 Base-Backbone interact. energy: -0.707 local terms energy: -336.822901 where: bonds (distance) C4'-P energy: -59.977 bonds (distance) P-C4' energy: -66.620 flat angles C4'-P-C4' energy: -76.722 flat angles P-C4'-P energy: -48.558 tors. eta vs tors. theta energy: -84.946 Dist. restrs. and SS energy: 3.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -1084.770325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.770325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.095718 (E_RNA) where: Base-Base interactions energy: -787.714 where: short stacking energy: -349.400 Base-Backbone interact. energy: 0.749 local terms energy: -302.130727 where: bonds (distance) C4'-P energy: -55.107 bonds (distance) P-C4' energy: -50.562 flat angles C4'-P-C4' energy: -73.077 flat angles P-C4'-P energy: -29.680 tors. eta vs tors. theta energy: -93.705 Dist. restrs. and SS energy: 4.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -1025.630613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.630613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.019513 (E_RNA) where: Base-Base interactions energy: -724.040 where: short stacking energy: -290.841 Base-Backbone interact. energy: -1.647 local terms energy: -306.332713 where: bonds (distance) C4'-P energy: -51.630 bonds (distance) P-C4' energy: -65.311 flat angles C4'-P-C4' energy: -71.415 flat angles P-C4'-P energy: -49.949 tors. eta vs tors. theta energy: -68.027 Dist. restrs. and SS energy: 6.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -1019.421323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.421323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.203827 (E_RNA) where: Base-Base interactions energy: -721.555 where: short stacking energy: -288.775 Base-Backbone interact. energy: -1.061 local terms energy: -300.588486 where: bonds (distance) C4'-P energy: -64.577 bonds (distance) P-C4' energy: -60.596 flat angles C4'-P-C4' energy: -68.475 flat angles P-C4'-P energy: -37.705 tors. eta vs tors. theta energy: -69.235 Dist. restrs. and SS energy: 3.783 (S_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: 173 Temperature: 1.350000 Total energy: -962.220938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.220938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.931263 (E_RNA) where: Base-Base interactions energy: -677.600 where: short stacking energy: -263.038 Base-Backbone interact. energy: -0.580 local terms energy: -289.750598 where: bonds (distance) C4'-P energy: -59.445 bonds (distance) P-C4' energy: -71.335 flat angles C4'-P-C4' energy: -59.778 flat angles P-C4'-P energy: -43.018 tors. eta vs tors. theta energy: -56.175 Dist. restrs. and SS energy: 5.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1380.218802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.218802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.471434 (E_RNA) where: Base-Base interactions energy: -983.987 where: short stacking energy: -403.080 Base-Backbone interact. energy: -2.244 local terms energy: -395.240816 where: bonds (distance) C4'-P energy: -78.697 bonds (distance) P-C4' energy: -67.605 flat angles C4'-P-C4' energy: -89.630 flat angles P-C4'-P energy: -48.598 tors. eta vs tors. theta energy: -110.711 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1322.510190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.510190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.407696 (E_RNA) where: Base-Base interactions energy: -941.393 where: short stacking energy: -390.239 Base-Backbone interact. energy: -2.905 local terms energy: -385.109492 where: bonds (distance) C4'-P energy: -68.754 bonds (distance) P-C4' energy: -69.205 flat angles C4'-P-C4' energy: -88.180 flat angles P-C4'-P energy: -56.888 tors. eta vs tors. theta energy: -102.082 Dist. restrs. and SS energy: 6.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -1265.031194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.031194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.645075 (E_RNA) where: Base-Base interactions energy: -908.662 where: short stacking energy: -385.089 Base-Backbone interact. energy: -1.929 local terms energy: -358.053515 where: bonds (distance) C4'-P energy: -59.824 bonds (distance) P-C4' energy: -72.295 flat angles C4'-P-C4' energy: -72.501 flat angles P-C4'-P energy: -54.704 tors. eta vs tors. theta energy: -98.729 Dist. restrs. and SS energy: 3.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -1264.496376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.496376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.599965 (E_RNA) where: Base-Base interactions energy: -904.586 where: short stacking energy: -371.696 Base-Backbone interact. energy: -3.215 local terms energy: -359.798477 where: bonds (distance) C4'-P energy: -66.062 bonds (distance) P-C4' energy: -70.555 flat angles C4'-P-C4' energy: -72.460 flat angles P-C4'-P energy: -55.118 tors. eta vs tors. theta energy: -95.604 Dist. restrs. and SS energy: 3.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -1174.164561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.164561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.319622 (E_RNA) where: Base-Base interactions energy: -835.633 where: short stacking energy: -343.797 Base-Backbone interact. energy: -1.484 local terms energy: -338.203073 where: bonds (distance) C4'-P energy: -63.939 bonds (distance) P-C4' energy: -54.404 flat angles C4'-P-C4' energy: -81.981 flat angles P-C4'-P energy: -46.546 tors. eta vs tors. theta energy: -91.334 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -1140.692615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.692615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.611289 (E_RNA) where: Base-Base interactions energy: -824.431 where: short stacking energy: -361.766 Base-Backbone interact. energy: -3.793 local terms energy: -321.387169 where: bonds (distance) C4'-P energy: -53.478 bonds (distance) P-C4' energy: -57.887 flat angles C4'-P-C4' energy: -78.230 flat angles P-C4'-P energy: -52.817 tors. eta vs tors. theta energy: -78.975 Dist. restrs. and SS energy: 8.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -1133.590330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.590330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.633408 (E_RNA) where: Base-Base interactions energy: -812.827 where: short stacking energy: -351.783 Base-Backbone interact. energy: -2.075 local terms energy: -321.731672 where: bonds (distance) C4'-P energy: -55.323 bonds (distance) P-C4' energy: -49.790 flat angles C4'-P-C4' energy: -79.197 flat angles P-C4'-P energy: -47.249 tors. eta vs tors. theta energy: -90.173 Dist. restrs. and SS energy: 3.043 (S_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: 174 Temperature: 1.250000 Total energy: -1041.252038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.252038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.531998 (E_RNA) where: Base-Base interactions energy: -749.553 where: short stacking energy: -292.634 Base-Backbone interact. energy: -2.200 local terms energy: -291.778686 where: bonds (distance) C4'-P energy: -63.199 bonds (distance) P-C4' energy: -51.504 flat angles C4'-P-C4' energy: -61.188 flat angles P-C4'-P energy: -50.931 tors. eta vs tors. theta energy: -64.956 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -1008.146319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.146319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.884343 (E_RNA) where: Base-Base interactions energy: -726.494 where: short stacking energy: -283.105 Base-Backbone interact. energy: 1.028 local terms energy: -288.418104 where: bonds (distance) C4'-P energy: -48.286 bonds (distance) P-C4' energy: -65.052 flat angles C4'-P-C4' energy: -57.454 flat angles P-C4'-P energy: -53.137 tors. eta vs tors. theta energy: -64.490 Dist. restrs. and SS energy: 5.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -917.989335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.989335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.579869 (E_RNA) where: Base-Base interactions energy: -653.622 where: short stacking energy: -245.758 Base-Backbone interact. energy: -1.782 local terms energy: -268.175882 where: bonds (distance) C4'-P energy: -51.096 bonds (distance) P-C4' energy: -59.639 flat angles C4'-P-C4' energy: -65.376 flat angles P-C4'-P energy: -31.678 tors. eta vs tors. theta energy: -60.386 Dist. restrs. and SS energy: 5.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1390.685324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.685324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.192638 (E_RNA) where: Base-Base interactions energy: -983.013 where: short stacking energy: -405.139 Base-Backbone interact. energy: -3.631 local terms energy: -405.548470 where: bonds (distance) C4'-P energy: -77.319 bonds (distance) P-C4' energy: -76.136 flat angles C4'-P-C4' energy: -81.856 flat angles P-C4'-P energy: -55.711 tors. eta vs tors. theta energy: -114.527 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1333.536642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.536642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.159688 (E_RNA) where: Base-Base interactions energy: -925.885 where: short stacking energy: -392.501 Base-Backbone interact. energy: -2.032 local terms energy: -412.242426 where: bonds (distance) C4'-P energy: -77.570 bonds (distance) P-C4' energy: -80.256 flat angles C4'-P-C4' energy: -85.582 flat angles P-C4'-P energy: -59.255 tors. eta vs tors. theta energy: -109.579 Dist. restrs. and SS energy: 6.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -1270.809419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.809419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.108598 (E_RNA) where: Base-Base interactions energy: -903.210 where: short stacking energy: -350.464 Base-Backbone interact. energy: -0.217 local terms energy: -369.681152 where: bonds (distance) C4'-P energy: -69.657 bonds (distance) P-C4' energy: -70.174 flat angles C4'-P-C4' energy: -77.899 flat angles P-C4'-P energy: -56.734 tors. eta vs tors. theta energy: -95.217 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -1263.244509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.244509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.393866 (E_RNA) where: Base-Base interactions energy: -894.152 where: short stacking energy: -365.929 Base-Backbone interact. energy: -1.201 local terms energy: -370.040722 where: bonds (distance) C4'-P energy: -71.856 bonds (distance) P-C4' energy: -73.251 flat angles C4'-P-C4' energy: -74.630 flat angles P-C4'-P energy: -52.793 tors. eta vs tors. theta energy: -97.511 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -1192.458851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.458851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.867105 (E_RNA) where: Base-Base interactions energy: -851.567 where: short stacking energy: -357.532 Base-Backbone interact. energy: -0.954 local terms energy: -341.345857 where: bonds (distance) C4'-P energy: -57.947 bonds (distance) P-C4' energy: -71.880 flat angles C4'-P-C4' energy: -77.765 flat angles P-C4'-P energy: -46.595 tors. eta vs tors. theta energy: -87.159 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -1114.721375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.721375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.713544 (E_RNA) where: Base-Base interactions energy: -786.766 where: short stacking energy: -330.777 Base-Backbone interact. energy: -1.929 local terms energy: -331.017859 where: bonds (distance) C4'-P energy: -59.277 bonds (distance) P-C4' energy: -54.746 flat angles C4'-P-C4' energy: -76.707 flat angles P-C4'-P energy: -55.780 tors. eta vs tors. theta energy: -84.508 Dist. restrs. and SS energy: 4.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -1080.761110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.761110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.766986 (E_RNA) where: Base-Base interactions energy: -759.343 where: short stacking energy: -316.321 Base-Backbone interact. energy: -0.656 local terms energy: -327.768266 where: bonds (distance) C4'-P energy: -62.480 bonds (distance) P-C4' energy: -67.981 flat angles C4'-P-C4' energy: -76.934 flat angles P-C4'-P energy: -41.323 tors. eta vs tors. theta energy: -79.050 Dist. restrs. and SS energy: 7.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -1065.458082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.458082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.829129 (E_RNA) where: Base-Base interactions energy: -749.391 where: short stacking energy: -295.796 Base-Backbone interact. energy: -1.780 local terms energy: -316.658615 where: bonds (distance) C4'-P energy: -61.623 bonds (distance) P-C4' energy: -58.988 flat angles C4'-P-C4' energy: -68.279 flat angles P-C4'-P energy: -45.029 tors. eta vs tors. theta energy: -82.740 Dist. restrs. and SS energy: 2.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -974.941371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.941371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.462274 (E_RNA) where: Base-Base interactions energy: -690.329 where: short stacking energy: -281.357 Base-Backbone interact. energy: 1.981 local terms energy: -288.114634 where: bonds (distance) C4'-P energy: -62.074 bonds (distance) P-C4' energy: -73.043 flat angles C4'-P-C4' energy: -59.170 flat angles P-C4'-P energy: -41.464 tors. eta vs tors. theta energy: -52.363 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -898.748626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.748626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.253915 (E_RNA) where: Base-Base interactions energy: -627.990 where: short stacking energy: -254.125 Base-Backbone interact. energy: -0.755 local terms energy: -276.509312 where: bonds (distance) C4'-P energy: -60.887 bonds (distance) P-C4' energy: -59.391 flat angles C4'-P-C4' energy: -63.549 flat angles P-C4'-P energy: -35.689 tors. eta vs tors. theta energy: -56.993 Dist. restrs. and SS energy: 6.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1353.146389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.146389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.054465 (E_RNA) where: Base-Base interactions energy: -926.225 where: short stacking energy: -378.159 Base-Backbone interact. energy: -1.985 local terms energy: -430.844313 where: bonds (distance) C4'-P energy: -80.660 bonds (distance) P-C4' energy: -82.992 flat angles C4'-P-C4' energy: -86.661 flat angles P-C4'-P energy: -66.218 tors. eta vs tors. theta energy: -114.313 Dist. restrs. and SS energy: 5.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1313.807354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.807354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.186389 (E_RNA) where: Base-Base interactions energy: -923.262 where: short stacking energy: -374.781 Base-Backbone interact. energy: -0.552 local terms energy: -391.372399 where: bonds (distance) C4'-P energy: -64.369 bonds (distance) P-C4' energy: -71.418 flat angles C4'-P-C4' energy: -86.094 flat angles P-C4'-P energy: -58.950 tors. eta vs tors. theta energy: -110.540 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -1305.107122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.107122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.678302 (E_RNA) where: Base-Base interactions energy: -937.472 where: short stacking energy: -381.318 Base-Backbone interact. energy: -1.772 local terms energy: -368.434296 where: bonds (distance) C4'-P energy: -78.905 bonds (distance) P-C4' energy: -55.477 flat angles C4'-P-C4' energy: -69.671 flat angles P-C4'-P energy: -63.544 tors. eta vs tors. theta energy: -100.837 Dist. restrs. and SS energy: 2.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -1229.504514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.504514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.684958 (E_RNA) where: Base-Base interactions energy: -876.773 where: short stacking energy: -340.337 Base-Backbone interact. energy: -1.238 local terms energy: -354.674822 where: bonds (distance) C4'-P energy: -72.859 bonds (distance) P-C4' energy: -63.525 flat angles C4'-P-C4' energy: -80.940 flat angles P-C4'-P energy: -46.322 tors. eta vs tors. theta energy: -91.028 Dist. restrs. and SS energy: 3.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -1194.224564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.224564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.201729 (E_RNA) where: Base-Base interactions energy: -839.290 where: short stacking energy: -341.627 Base-Backbone interact. energy: -0.828 local terms energy: -358.083580 where: bonds (distance) C4'-P energy: -76.130 bonds (distance) P-C4' energy: -66.944 flat angles C4'-P-C4' energy: -77.364 flat angles P-C4'-P energy: -42.288 tors. eta vs tors. theta energy: -95.357 Dist. restrs. and SS energy: 3.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -1112.355465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.355465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.338887 (E_RNA) where: Base-Base interactions energy: -774.759 where: short stacking energy: -308.512 Base-Backbone interact. energy: -0.340 local terms energy: -340.240628 where: bonds (distance) C4'-P energy: -69.592 bonds (distance) P-C4' energy: -77.987 flat angles C4'-P-C4' energy: -68.115 flat angles P-C4'-P energy: -53.533 tors. eta vs tors. theta energy: -71.014 Dist. restrs. and SS energy: 2.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -1083.648448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.648448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.705978 (E_RNA) where: Base-Base interactions energy: -745.711 where: short stacking energy: -314.050 Base-Backbone interact. energy: 0.448 local terms energy: -342.443419 where: bonds (distance) C4'-P energy: -64.179 bonds (distance) P-C4' energy: -73.084 flat angles C4'-P-C4' energy: -80.075 flat angles P-C4'-P energy: -52.723 tors. eta vs tors. theta energy: -72.382 Dist. restrs. and SS energy: 4.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -1061.665173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.665173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.497702 (E_RNA) where: Base-Base interactions energy: -741.131 where: short stacking energy: -312.534 Base-Backbone interact. energy: -1.550 local terms energy: -320.816768 where: bonds (distance) C4'-P energy: -71.915 bonds (distance) P-C4' energy: -54.999 flat angles C4'-P-C4' energy: -74.822 flat angles P-C4'-P energy: -41.999 tors. eta vs tors. theta energy: -77.081 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -972.790019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.790019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.352437 (E_RNA) where: Base-Base interactions energy: -677.188 where: short stacking energy: -284.433 Base-Backbone interact. energy: -0.510 local terms energy: -307.654318 where: bonds (distance) C4'-P energy: -69.801 bonds (distance) P-C4' energy: -62.744 flat angles C4'-P-C4' energy: -63.694 flat angles P-C4'-P energy: -40.628 tors. eta vs tors. theta energy: -70.786 Dist. restrs. and SS energy: 12.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -963.059405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.059405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.248470 (E_RNA) where: Base-Base interactions energy: -666.643 where: short stacking energy: -277.110 Base-Backbone interact. energy: -0.940 local terms energy: -306.665875 where: bonds (distance) C4'-P energy: -64.449 bonds (distance) P-C4' energy: -67.561 flat angles C4'-P-C4' energy: -63.603 flat angles P-C4'-P energy: -40.141 tors. eta vs tors. theta energy: -70.911 Dist. restrs. and SS energy: 11.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1345.711958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.711958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.613156 (E_RNA) where: Base-Base interactions energy: -937.674 where: short stacking energy: -386.067 Base-Backbone interact. energy: -1.420 local terms energy: -414.519228 where: bonds (distance) C4'-P energy: -74.680 bonds (distance) P-C4' energy: -83.536 flat angles C4'-P-C4' energy: -85.311 flat angles P-C4'-P energy: -58.016 tors. eta vs tors. theta energy: -112.977 Dist. restrs. and SS energy: 7.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1327.558579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.558579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.228007 (E_RNA) where: Base-Base interactions energy: -942.801 where: short stacking energy: -385.922 Base-Backbone interact. energy: -1.003 local terms energy: -386.423917 where: bonds (distance) C4'-P energy: -68.710 bonds (distance) P-C4' energy: -75.313 flat angles C4'-P-C4' energy: -81.173 flat angles P-C4'-P energy: -60.483 tors. eta vs tors. theta energy: -100.745 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -1296.206797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.206797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.003704 (E_RNA) where: Base-Base interactions energy: -907.434 where: short stacking energy: -384.594 Base-Backbone interact. energy: -0.059 local terms energy: -389.511514 where: bonds (distance) C4'-P energy: -70.422 bonds (distance) P-C4' energy: -85.603 flat angles C4'-P-C4' energy: -82.484 flat angles P-C4'-P energy: -48.597 tors. eta vs tors. theta energy: -102.405 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -1256.727858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.727858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.522328 (E_RNA) where: Base-Base interactions energy: -890.392 where: short stacking energy: -362.056 Base-Backbone interact. energy: 1.477 local terms energy: -369.607648 where: bonds (distance) C4'-P energy: -71.054 bonds (distance) P-C4' energy: -68.630 flat angles C4'-P-C4' energy: -75.070 flat angles P-C4'-P energy: -49.969 tors. eta vs tors. theta energy: -104.884 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -1206.624751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.624751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.109427 (E_RNA) where: Base-Base interactions energy: -861.628 where: short stacking energy: -357.664 Base-Backbone interact. energy: -2.729 local terms energy: -344.751453 where: bonds (distance) C4'-P energy: -50.737 bonds (distance) P-C4' energy: -66.896 flat angles C4'-P-C4' energy: -84.183 flat angles P-C4'-P energy: -50.874 tors. eta vs tors. theta energy: -92.061 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -1106.273348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.273348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.614044 (E_RNA) where: Base-Base interactions energy: -793.409 where: short stacking energy: -326.566 Base-Backbone interact. energy: -4.267 local terms energy: -309.938295 where: bonds (distance) C4'-P energy: -61.757 bonds (distance) P-C4' energy: -64.907 flat angles C4'-P-C4' energy: -74.191 flat angles P-C4'-P energy: -34.056 tors. eta vs tors. theta energy: -75.026 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -1143.559905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.559905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.346766 (E_RNA) where: Base-Base interactions energy: -815.522 where: short stacking energy: -349.439 Base-Backbone interact. energy: 0.222 local terms energy: -338.046755 where: bonds (distance) C4'-P energy: -62.339 bonds (distance) P-C4' energy: -65.707 flat angles C4'-P-C4' energy: -71.306 flat angles P-C4'-P energy: -52.981 tors. eta vs tors. theta energy: -85.714 Dist. restrs. and SS energy: 9.787 (S_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: 177 Temperature: 1.250000 Total energy: -1016.300280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.300280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.409729 (E_RNA) where: Base-Base interactions energy: -730.623 where: short stacking energy: -284.564 Base-Backbone interact. energy: 4.117 local terms energy: -294.903807 where: bonds (distance) C4'-P energy: -55.084 bonds (distance) P-C4' energy: -67.489 flat angles C4'-P-C4' energy: -69.750 flat angles P-C4'-P energy: -33.159 tors. eta vs tors. theta energy: -69.421 Dist. restrs. and SS energy: 5.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -1052.009090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.009090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.258338 (E_RNA) where: Base-Base interactions energy: -755.061 where: short stacking energy: -295.681 Base-Backbone interact. energy: -1.061 local terms energy: -297.136638 where: bonds (distance) C4'-P energy: -62.060 bonds (distance) P-C4' energy: -65.226 flat angles C4'-P-C4' energy: -59.199 flat angles P-C4'-P energy: -36.016 tors. eta vs tors. theta energy: -74.635 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -952.755826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.755826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.661102 (E_RNA) where: Base-Base interactions energy: -676.131 where: short stacking energy: -267.455 Base-Backbone interact. energy: -2.019 local terms energy: -279.510700 where: bonds (distance) C4'-P energy: -47.179 bonds (distance) P-C4' energy: -71.408 flat angles C4'-P-C4' energy: -59.111 flat angles P-C4'-P energy: -40.966 tors. eta vs tors. theta energy: -60.847 Dist. restrs. and SS energy: 4.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1349.971660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.971660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.847729 (E_RNA) where: Base-Base interactions energy: -937.045 where: short stacking energy: -397.617 Base-Backbone interact. energy: -1.837 local terms energy: -418.966453 where: bonds (distance) C4'-P energy: -81.386 bonds (distance) P-C4' energy: -77.189 flat angles C4'-P-C4' energy: -85.768 flat angles P-C4'-P energy: -59.928 tors. eta vs tors. theta energy: -114.695 Dist. restrs. and SS energy: 7.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1295.087224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.087224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.404005 (E_RNA) where: Base-Base interactions energy: -938.079 where: short stacking energy: -383.305 Base-Backbone interact. energy: -1.692 local terms energy: -357.632952 where: bonds (distance) C4'-P energy: -63.531 bonds (distance) P-C4' energy: -63.602 flat angles C4'-P-C4' energy: -78.086 flat angles P-C4'-P energy: -58.320 tors. eta vs tors. theta energy: -94.093 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -1277.297302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.297302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.848201 (E_RNA) where: Base-Base interactions energy: -889.586 where: short stacking energy: -368.835 Base-Backbone interact. energy: 0.888 local terms energy: -390.150574 where: bonds (distance) C4'-P energy: -71.935 bonds (distance) P-C4' energy: -83.206 flat angles C4'-P-C4' energy: -76.151 flat angles P-C4'-P energy: -53.493 tors. eta vs tors. theta energy: -105.366 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -1275.507855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.507855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.271383 (E_RNA) where: Base-Base interactions energy: -902.803 where: short stacking energy: -372.190 Base-Backbone interact. energy: -1.449 local terms energy: -372.018952 where: bonds (distance) C4'-P energy: -67.362 bonds (distance) P-C4' energy: -73.363 flat angles C4'-P-C4' energy: -75.338 flat angles P-C4'-P energy: -58.092 tors. eta vs tors. theta energy: -97.863 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -1236.246511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.246511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.975510 (E_RNA) where: Base-Base interactions energy: -869.177 where: short stacking energy: -351.173 Base-Backbone interact. energy: 0.085 local terms energy: -369.883624 where: bonds (distance) C4'-P energy: -71.172 bonds (distance) P-C4' energy: -67.521 flat angles C4'-P-C4' energy: -77.350 flat angles P-C4'-P energy: -55.472 tors. eta vs tors. theta energy: -98.369 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -1107.838961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.838961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.764233 (E_RNA) where: Base-Base interactions energy: -776.518 where: short stacking energy: -335.570 Base-Backbone interact. energy: 1.585 local terms energy: -338.831393 where: bonds (distance) C4'-P energy: -65.991 bonds (distance) P-C4' energy: -73.787 flat angles C4'-P-C4' energy: -79.773 flat angles P-C4'-P energy: -36.935 tors. eta vs tors. theta energy: -82.346 Dist. restrs. and SS energy: 5.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -1071.189231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.189231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.984239 (E_RNA) where: Base-Base interactions energy: -769.000 where: short stacking energy: -311.541 Base-Backbone interact. energy: -0.687 local terms energy: -304.297589 where: bonds (distance) C4'-P energy: -65.327 bonds (distance) P-C4' energy: -61.745 flat angles C4'-P-C4' energy: -70.154 flat angles P-C4'-P energy: -37.761 tors. eta vs tors. theta energy: -69.311 Dist. restrs. and SS energy: 2.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -1032.253386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.253386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.348078 (E_RNA) where: Base-Base interactions energy: -743.149 where: short stacking energy: -298.280 Base-Backbone interact. energy: -1.967 local terms energy: -288.231623 where: bonds (distance) C4'-P energy: -61.086 bonds (distance) P-C4' energy: -50.018 flat angles C4'-P-C4' energy: -77.378 flat angles P-C4'-P energy: -34.914 tors. eta vs tors. theta energy: -64.834 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -1019.603465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.603465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.321180 (E_RNA) where: Base-Base interactions energy: -722.020 where: short stacking energy: -305.566 Base-Backbone interact. energy: -1.753 local terms energy: -298.548254 where: bonds (distance) C4'-P energy: -49.859 bonds (distance) P-C4' energy: -53.237 flat angles C4'-P-C4' energy: -64.374 flat angles P-C4'-P energy: -46.045 tors. eta vs tors. theta energy: -85.033 Dist. restrs. and SS energy: 2.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -968.764446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.764446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.459428 (E_RNA) where: Base-Base interactions energy: -709.769 where: short stacking energy: -270.271 Base-Backbone interact. energy: -1.072 local terms energy: -259.617688 where: bonds (distance) C4'-P energy: -53.679 bonds (distance) P-C4' energy: -55.200 flat angles C4'-P-C4' energy: -59.535 flat angles P-C4'-P energy: -34.569 tors. eta vs tors. theta energy: -56.635 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1334.630076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.630076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.663675 (E_RNA) where: Base-Base interactions energy: -945.540 where: short stacking energy: -396.947 Base-Backbone interact. energy: -3.182 local terms energy: -391.940791 where: bonds (distance) C4'-P energy: -66.877 bonds (distance) P-C4' energy: -81.243 flat angles C4'-P-C4' energy: -79.228 flat angles P-C4'-P energy: -55.440 tors. eta vs tors. theta energy: -109.152 Dist. restrs. and SS energy: 6.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1321.323452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.323452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.546733 (E_RNA) where: Base-Base interactions energy: -934.447 where: short stacking energy: -380.653 Base-Backbone interact. energy: -1.143 local terms energy: -387.956652 where: bonds (distance) C4'-P energy: -72.995 bonds (distance) P-C4' energy: -77.777 flat angles C4'-P-C4' energy: -77.497 flat angles P-C4'-P energy: -60.368 tors. eta vs tors. theta energy: -99.320 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -1316.933818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.933818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.635583 (E_RNA) where: Base-Base interactions energy: -939.732 where: short stacking energy: -397.771 Base-Backbone interact. energy: -1.648 local terms energy: -377.256009 where: bonds (distance) C4'-P energy: -64.114 bonds (distance) P-C4' energy: -68.576 flat angles C4'-P-C4' energy: -86.154 flat angles P-C4'-P energy: -50.378 tors. eta vs tors. theta energy: -108.034 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -1234.377499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.377499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.559957 (E_RNA) where: Base-Base interactions energy: -881.271 where: short stacking energy: -345.623 Base-Backbone interact. energy: -1.098 local terms energy: -355.191235 where: bonds (distance) C4'-P energy: -58.377 bonds (distance) P-C4' energy: -72.465 flat angles C4'-P-C4' energy: -91.952 flat angles P-C4'-P energy: -44.002 tors. eta vs tors. theta energy: -88.395 Dist. restrs. and SS energy: 3.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -1234.733549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.733549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.513246 (E_RNA) where: Base-Base interactions energy: -876.699 where: short stacking energy: -358.500 Base-Backbone interact. energy: -1.035 local terms energy: -357.779879 where: bonds (distance) C4'-P energy: -55.531 bonds (distance) P-C4' energy: -71.193 flat angles C4'-P-C4' energy: -87.402 flat angles P-C4'-P energy: -46.681 tors. eta vs tors. theta energy: -96.973 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -1112.996728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.996728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.297639 (E_RNA) where: Base-Base interactions energy: -782.909 where: short stacking energy: -328.372 Base-Backbone interact. energy: 0.931 local terms energy: -333.318743 where: bonds (distance) C4'-P energy: -71.607 bonds (distance) P-C4' energy: -62.321 flat angles C4'-P-C4' energy: -77.205 flat angles P-C4'-P energy: -46.348 tors. eta vs tors. theta energy: -75.838 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -1059.844765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.844765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.965993 (E_RNA) where: Base-Base interactions energy: -748.348 where: short stacking energy: -298.298 Base-Backbone interact. energy: -2.155 local terms energy: -312.463011 where: bonds (distance) C4'-P energy: -59.909 bonds (distance) P-C4' energy: -68.502 flat angles C4'-P-C4' energy: -69.008 flat angles P-C4'-P energy: -40.980 tors. eta vs tors. theta energy: -74.064 Dist. restrs. and SS energy: 3.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -1065.244170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.244170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.334430 (E_RNA) where: Base-Base interactions energy: -739.827 where: short stacking energy: -290.235 Base-Backbone interact. energy: 3.377 local terms energy: -329.884143 where: bonds (distance) C4'-P energy: -60.436 bonds (distance) P-C4' energy: -52.133 flat angles C4'-P-C4' energy: -84.226 flat angles P-C4'-P energy: -49.608 tors. eta vs tors. theta energy: -83.480 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -967.812579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.812579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.703186 (E_RNA) where: Base-Base interactions energy: -681.540 where: short stacking energy: -254.143 Base-Backbone interact. energy: -1.548 local terms energy: -287.615297 where: bonds (distance) C4'-P energy: -53.658 bonds (distance) P-C4' energy: -75.349 flat angles C4'-P-C4' energy: -55.684 flat angles P-C4'-P energy: -47.572 tors. eta vs tors. theta energy: -55.353 Dist. restrs. and SS energy: 2.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -947.943498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.943498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.025711 (E_RNA) where: Base-Base interactions energy: -657.182 where: short stacking energy: -262.811 Base-Backbone interact. energy: 2.704 local terms energy: -295.547395 where: bonds (distance) C4'-P energy: -51.119 bonds (distance) P-C4' energy: -73.104 flat angles C4'-P-C4' energy: -63.010 flat angles P-C4'-P energy: -53.343 tors. eta vs tors. theta energy: -54.971 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1353.649191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.649191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.254121 (E_RNA) where: Base-Base interactions energy: -959.073 where: short stacking energy: -406.927 Base-Backbone interact. energy: -2.491 local terms energy: -398.690066 where: bonds (distance) C4'-P energy: -78.841 bonds (distance) P-C4' energy: -75.143 flat angles C4'-P-C4' energy: -86.049 flat angles P-C4'-P energy: -41.253 tors. eta vs tors. theta energy: -117.404 Dist. restrs. and SS energy: 6.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1320.909162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.909162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.395283 (E_RNA) where: Base-Base interactions energy: -921.843 where: short stacking energy: -385.433 Base-Backbone interact. energy: -1.494 local terms energy: -400.057650 where: bonds (distance) C4'-P energy: -76.553 bonds (distance) P-C4' energy: -83.824 flat angles C4'-P-C4' energy: -84.600 flat angles P-C4'-P energy: -49.837 tors. eta vs tors. theta energy: -105.243 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -1292.035991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.035991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.164679 (E_RNA) where: Base-Base interactions energy: -914.251 where: short stacking energy: -366.030 Base-Backbone interact. energy: -1.542 local terms energy: -378.372067 where: bonds (distance) C4'-P energy: -72.315 bonds (distance) P-C4' energy: -61.935 flat angles C4'-P-C4' energy: -87.066 flat angles P-C4'-P energy: -53.367 tors. eta vs tors. theta energy: -103.688 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -1226.758983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.758983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.941670 (E_RNA) where: Base-Base interactions energy: -858.139 where: short stacking energy: -350.119 Base-Backbone interact. energy: -1.929 local terms energy: -368.873659 where: bonds (distance) C4'-P energy: -69.304 bonds (distance) P-C4' energy: -62.765 flat angles C4'-P-C4' energy: -85.213 flat angles P-C4'-P energy: -54.985 tors. eta vs tors. theta energy: -96.606 Dist. restrs. and SS energy: 2.183 (S_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: 180 Temperature: 1.100000 Total energy: -1219.036961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.036961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.885947 (E_RNA) where: Base-Base interactions energy: -871.394 where: short stacking energy: -357.582 Base-Backbone interact. energy: -0.202 local terms energy: -349.290265 where: bonds (distance) C4'-P energy: -70.018 bonds (distance) P-C4' energy: -61.403 flat angles C4'-P-C4' energy: -69.894 flat angles P-C4'-P energy: -52.883 tors. eta vs tors. theta energy: -95.093 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -1117.872703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.872703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.556973 (E_RNA) where: Base-Base interactions energy: -777.348 where: short stacking energy: -308.906 Base-Backbone interact. energy: -0.252 local terms energy: -341.956655 where: bonds (distance) C4'-P energy: -68.972 bonds (distance) P-C4' energy: -65.564 flat angles C4'-P-C4' energy: -77.474 flat angles P-C4'-P energy: -39.680 tors. eta vs tors. theta energy: -90.266 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -1110.358231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.358231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.260305 (E_RNA) where: Base-Base interactions energy: -776.191 where: short stacking energy: -336.660 Base-Backbone interact. energy: -2.034 local terms energy: -334.035679 where: bonds (distance) C4'-P energy: -62.005 bonds (distance) P-C4' energy: -73.920 flat angles C4'-P-C4' energy: -79.298 flat angles P-C4'-P energy: -40.625 tors. eta vs tors. theta energy: -78.187 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -1054.271782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.271782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.429847 (E_RNA) where: Base-Base interactions energy: -745.581 where: short stacking energy: -310.509 Base-Backbone interact. energy: 1.130 local terms energy: -311.979006 where: bonds (distance) C4'-P energy: -63.311 bonds (distance) P-C4' energy: -60.601 flat angles C4'-P-C4' energy: -63.794 flat angles P-C4'-P energy: -39.104 tors. eta vs tors. theta energy: -85.169 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -960.052402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.052402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.381440 (E_RNA) where: Base-Base interactions energy: -692.066 where: short stacking energy: -267.983 Base-Backbone interact. energy: -0.837 local terms energy: -269.478080 where: bonds (distance) C4'-P energy: -43.633 bonds (distance) P-C4' energy: -66.485 flat angles C4'-P-C4' energy: -69.166 flat angles P-C4'-P energy: -31.516 tors. eta vs tors. theta energy: -58.678 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -923.250515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.250515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.762695 (E_RNA) where: Base-Base interactions energy: -659.786 where: short stacking energy: -271.373 Base-Backbone interact. energy: -0.817 local terms energy: -269.159351 where: bonds (distance) C4'-P energy: -51.313 bonds (distance) P-C4' energy: -56.665 flat angles C4'-P-C4' energy: -62.185 flat angles P-C4'-P energy: -38.432 tors. eta vs tors. theta energy: -60.564 Dist. restrs. and SS energy: 6.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1357.925856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.925856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.198994 (E_RNA) where: Base-Base interactions energy: -967.183 where: short stacking energy: -398.431 Base-Backbone interact. energy: -1.884 local terms energy: -395.131944 where: bonds (distance) C4'-P energy: -69.197 bonds (distance) P-C4' energy: -82.444 flat angles C4'-P-C4' energy: -86.904 flat angles P-C4'-P energy: -49.305 tors. eta vs tors. theta energy: -107.281 Dist. restrs. and SS energy: 6.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1339.764335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.764335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.575475 (E_RNA) where: Base-Base interactions energy: -945.439 where: short stacking energy: -390.002 Base-Backbone interact. energy: -0.723 local terms energy: -396.413321 where: bonds (distance) C4'-P energy: -73.602 bonds (distance) P-C4' energy: -71.555 flat angles C4'-P-C4' energy: -79.168 flat angles P-C4'-P energy: -60.144 tors. eta vs tors. theta energy: -111.945 Dist. restrs. and SS energy: 2.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -1283.499061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.499061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.373394 (E_RNA) where: Base-Base interactions energy: -913.494 where: short stacking energy: -373.719 Base-Backbone interact. energy: -1.267 local terms energy: -370.613340 where: bonds (distance) C4'-P energy: -65.503 bonds (distance) P-C4' energy: -69.708 flat angles C4'-P-C4' energy: -83.940 flat angles P-C4'-P energy: -53.538 tors. eta vs tors. theta energy: -97.925 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -1257.506142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.506142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.852200 (E_RNA) where: Base-Base interactions energy: -897.442 where: short stacking energy: -367.441 Base-Backbone interact. energy: -1.042 local terms energy: -360.368344 where: bonds (distance) C4'-P energy: -78.287 bonds (distance) P-C4' energy: -60.185 flat angles C4'-P-C4' energy: -76.797 flat angles P-C4'-P energy: -47.283 tors. eta vs tors. theta energy: -97.817 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -1186.559802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.559802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.457035 (E_RNA) where: Base-Base interactions energy: -851.963 where: short stacking energy: -356.819 Base-Backbone interact. energy: -2.271 local terms energy: -334.223731 where: bonds (distance) C4'-P energy: -60.456 bonds (distance) P-C4' energy: -71.971 flat angles C4'-P-C4' energy: -69.728 flat angles P-C4'-P energy: -46.888 tors. eta vs tors. theta energy: -85.180 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -1122.817872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.817872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.936019 (E_RNA) where: Base-Base interactions energy: -777.466 where: short stacking energy: -321.737 Base-Backbone interact. energy: -1.699 local terms energy: -346.770713 where: bonds (distance) C4'-P energy: -66.257 bonds (distance) P-C4' energy: -74.524 flat angles C4'-P-C4' energy: -79.791 flat angles P-C4'-P energy: -51.179 tors. eta vs tors. theta energy: -75.019 Dist. restrs. and SS energy: 3.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -1095.683850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.683850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.127257 (E_RNA) where: Base-Base interactions energy: -757.855 where: short stacking energy: -301.155 Base-Backbone interact. energy: 0.853 local terms energy: -340.125221 where: bonds (distance) C4'-P energy: -57.673 bonds (distance) P-C4' energy: -70.152 flat angles C4'-P-C4' energy: -77.681 flat angles P-C4'-P energy: -49.773 tors. eta vs tors. theta energy: -84.846 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -1029.508120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.508120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.443897 (E_RNA) where: Base-Base interactions energy: -722.987 where: short stacking energy: -287.055 Base-Backbone interact. energy: -0.785 local terms energy: -306.672544 where: bonds (distance) C4'-P energy: -59.568 bonds (distance) P-C4' energy: -57.545 flat angles C4'-P-C4' energy: -71.797 flat angles P-C4'-P energy: -42.227 tors. eta vs tors. theta energy: -75.535 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -999.655960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.655960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.073185 (E_RNA) where: Base-Base interactions energy: -679.191 where: short stacking energy: -264.169 Base-Backbone interact. energy: 0.733 local terms energy: -324.614902 where: bonds (distance) C4'-P energy: -66.768 bonds (distance) P-C4' energy: -70.105 flat angles C4'-P-C4' energy: -85.427 flat angles P-C4'-P energy: -46.245 tors. eta vs tors. theta energy: -56.070 Dist. restrs. and SS energy: 3.417 (S_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: 181 Temperature: 1.350000 Total energy: -972.610010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.610010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.410849 (E_RNA) where: Base-Base interactions energy: -682.250 where: short stacking energy: -283.158 Base-Backbone interact. energy: 2.087 local terms energy: -298.248001 where: bonds (distance) C4'-P energy: -62.995 bonds (distance) P-C4' energy: -56.831 flat angles C4'-P-C4' energy: -62.502 flat angles P-C4'-P energy: -46.782 tors. eta vs tors. theta energy: -69.138 Dist. restrs. and SS energy: 5.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1365.165278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.165278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.956140 (E_RNA) where: Base-Base interactions energy: -954.471 where: short stacking energy: -397.105 Base-Backbone interact. energy: 0.638 local terms energy: -417.122874 where: bonds (distance) C4'-P energy: -80.351 bonds (distance) P-C4' energy: -88.558 flat angles C4'-P-C4' energy: -83.906 flat angles P-C4'-P energy: -53.755 tors. eta vs tors. theta energy: -110.553 Dist. restrs. and SS energy: 5.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1343.099665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.099665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.476521 (E_RNA) where: Base-Base interactions energy: -950.842 where: short stacking energy: -404.137 Base-Backbone interact. energy: -2.190 local terms energy: -392.444953 where: bonds (distance) C4'-P energy: -68.387 bonds (distance) P-C4' energy: -78.840 flat angles C4'-P-C4' energy: -81.904 flat angles P-C4'-P energy: -54.254 tors. eta vs tors. theta energy: -109.060 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -1284.578960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.578960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.020684 (E_RNA) where: Base-Base interactions energy: -916.896 where: short stacking energy: -383.133 Base-Backbone interact. energy: -1.571 local terms energy: -368.553527 where: bonds (distance) C4'-P energy: -63.141 bonds (distance) P-C4' energy: -77.770 flat angles C4'-P-C4' energy: -81.070 flat angles P-C4'-P energy: -52.309 tors. eta vs tors. theta energy: -94.264 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -1259.777393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.777393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.415019 (E_RNA) where: Base-Base interactions energy: -913.763 where: short stacking energy: -356.704 Base-Backbone interact. energy: 0.549 local terms energy: -348.201775 where: bonds (distance) C4'-P energy: -64.860 bonds (distance) P-C4' energy: -55.005 flat angles C4'-P-C4' energy: -75.824 flat angles P-C4'-P energy: -54.559 tors. eta vs tors. theta energy: -97.955 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -1206.426562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.426562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.247155 (E_RNA) where: Base-Base interactions energy: -851.363 where: short stacking energy: -336.754 Base-Backbone interact. energy: -2.642 local terms energy: -355.242355 where: bonds (distance) C4'-P energy: -70.385 bonds (distance) P-C4' energy: -73.736 flat angles C4'-P-C4' energy: -72.794 flat angles P-C4'-P energy: -42.059 tors. eta vs tors. theta energy: -96.268 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -1130.146481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.146481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.136649 (E_RNA) where: Base-Base interactions energy: -806.227 where: short stacking energy: -344.153 Base-Backbone interact. energy: 0.148 local terms energy: -331.058221 where: bonds (distance) C4'-P energy: -67.062 bonds (distance) P-C4' energy: -53.549 flat angles C4'-P-C4' energy: -78.073 flat angles P-C4'-P energy: -40.301 tors. eta vs tors. theta energy: -92.073 Dist. restrs. and SS energy: 6.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -1121.801103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.801103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.980150 (E_RNA) where: Base-Base interactions energy: -798.789 where: short stacking energy: -306.298 Base-Backbone interact. energy: 0.112 local terms energy: -325.303702 where: bonds (distance) C4'-P energy: -65.761 bonds (distance) P-C4' energy: -68.945 flat angles C4'-P-C4' energy: -66.605 flat angles P-C4'-P energy: -46.282 tors. eta vs tors. theta energy: -77.710 Dist. restrs. and SS energy: 2.179 (S_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: 182 Temperature: 1.250000 Total energy: -1012.669902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.669902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.857707 (E_RNA) where: Base-Base interactions energy: -703.143 where: short stacking energy: -294.629 Base-Backbone interact. energy: 1.519 local terms energy: -319.234079 where: bonds (distance) C4'-P energy: -61.595 bonds (distance) P-C4' energy: -61.130 flat angles C4'-P-C4' energy: -75.301 flat angles P-C4'-P energy: -53.243 tors. eta vs tors. theta energy: -67.965 Dist. restrs. and SS energy: 8.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -1009.403874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.403874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.505287 (E_RNA) where: Base-Base interactions energy: -718.087 where: short stacking energy: -282.942 Base-Backbone interact. energy: 0.883 local terms energy: -295.301275 where: bonds (distance) C4'-P energy: -54.730 bonds (distance) P-C4' energy: -59.033 flat angles C4'-P-C4' energy: -70.196 flat angles P-C4'-P energy: -41.610 tors. eta vs tors. theta energy: -69.732 Dist. restrs. and SS energy: 3.101 (S_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: -948.458027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.458027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.830376 (E_RNA) where: Base-Base interactions energy: -668.205 where: short stacking energy: -277.842 Base-Backbone interact. energy: 0.401 local terms energy: -295.025796 where: bonds (distance) C4'-P energy: -54.306 bonds (distance) P-C4' energy: -61.786 flat angles C4'-P-C4' energy: -78.210 flat angles P-C4'-P energy: -31.083 tors. eta vs tors. theta energy: -69.640 Dist. restrs. and SS energy: 14.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1343.779102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.779102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.833768 (E_RNA) where: Base-Base interactions energy: -958.833 where: short stacking energy: -393.385 Base-Backbone interact. energy: -3.196 local terms energy: -388.804906 where: bonds (distance) C4'-P energy: -65.658 bonds (distance) P-C4' energy: -75.973 flat angles C4'-P-C4' energy: -83.844 flat angles P-C4'-P energy: -51.065 tors. eta vs tors. theta energy: -112.266 Dist. restrs. and SS energy: 7.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1332.919973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.919973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.249711 (E_RNA) where: Base-Base interactions energy: -946.480 where: short stacking energy: -382.412 Base-Backbone interact. energy: -1.277 local terms energy: -387.492549 where: bonds (distance) C4'-P energy: -69.836 bonds (distance) P-C4' energy: -79.484 flat angles C4'-P-C4' energy: -80.817 flat angles P-C4'-P energy: -52.204 tors. eta vs tors. theta energy: -105.152 Dist. restrs. and SS energy: 2.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -1288.717703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.717703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.719588 (E_RNA) where: Base-Base interactions energy: -903.806 where: short stacking energy: -371.398 Base-Backbone interact. energy: -2.442 local terms energy: -387.470872 where: bonds (distance) C4'-P energy: -63.563 bonds (distance) P-C4' energy: -76.344 flat angles C4'-P-C4' energy: -86.248 flat angles P-C4'-P energy: -59.975 tors. eta vs tors. theta energy: -101.341 Dist. restrs. and SS energy: 5.002 (S_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: 183 Temperature: 1.050000 Total energy: -1249.098086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.098086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.509881 (E_RNA) where: Base-Base interactions energy: -882.549 where: short stacking energy: -362.080 Base-Backbone interact. energy: 5.297 local terms energy: -373.257680 where: bonds (distance) C4'-P energy: -73.895 bonds (distance) P-C4' energy: -77.667 flat angles C4'-P-C4' energy: -77.971 flat angles P-C4'-P energy: -41.385 tors. eta vs tors. theta energy: -102.339 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -1221.167515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.167515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.850228 (E_RNA) where: Base-Base interactions energy: -857.075 where: short stacking energy: -357.895 Base-Backbone interact. energy: -1.326 local terms energy: -363.449446 where: bonds (distance) C4'-P energy: -58.719 bonds (distance) P-C4' energy: -67.120 flat angles C4'-P-C4' energy: -86.009 flat angles P-C4'-P energy: -55.711 tors. eta vs tors. theta energy: -95.891 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -1181.726899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.726899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.182946 (E_RNA) where: Base-Base interactions energy: -841.283 where: short stacking energy: -356.873 Base-Backbone interact. energy: -0.078 local terms energy: -347.822030 where: bonds (distance) C4'-P energy: -55.641 bonds (distance) P-C4' energy: -65.630 flat angles C4'-P-C4' energy: -83.621 flat angles P-C4'-P energy: -48.377 tors. eta vs tors. theta energy: -94.553 Dist. restrs. and SS energy: 7.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -1081.498744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.498744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.391647 (E_RNA) where: Base-Base interactions energy: -770.310 where: short stacking energy: -326.934 Base-Backbone interact. energy: -1.023 local terms energy: -315.059227 where: bonds (distance) C4'-P energy: -60.702 bonds (distance) P-C4' energy: -53.910 flat angles C4'-P-C4' energy: -71.314 flat angles P-C4'-P energy: -41.032 tors. eta vs tors. theta energy: -88.102 Dist. restrs. and SS energy: 4.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -1044.336941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.336941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.918824 (E_RNA) where: Base-Base interactions energy: -725.637 where: short stacking energy: -297.195 Base-Backbone interact. energy: 0.721 local terms energy: -324.002905 where: bonds (distance) C4'-P energy: -50.010 bonds (distance) P-C4' energy: -57.618 flat angles C4'-P-C4' energy: -78.066 flat angles P-C4'-P energy: -59.497 tors. eta vs tors. theta energy: -78.812 Dist. restrs. and SS energy: 4.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -982.367966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.367966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.757630 (E_RNA) where: Base-Base interactions energy: -672.706 where: short stacking energy: -271.182 Base-Backbone interact. energy: 0.061 local terms energy: -314.113045 where: bonds (distance) C4'-P energy: -61.218 bonds (distance) P-C4' energy: -61.447 flat angles C4'-P-C4' energy: -66.539 flat angles P-C4'-P energy: -49.449 tors. eta vs tors. theta energy: -75.460 Dist. restrs. and SS energy: 4.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -955.775342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.775342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.870605 (E_RNA) where: Base-Base interactions energy: -688.454 where: short stacking energy: -274.022 Base-Backbone interact. energy: -2.014 local terms energy: -273.402229 where: bonds (distance) C4'-P energy: -49.992 bonds (distance) P-C4' energy: -60.497 flat angles C4'-P-C4' energy: -57.037 flat angles P-C4'-P energy: -41.396 tors. eta vs tors. theta energy: -64.480 Dist. restrs. and SS energy: 8.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1353.938956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.938956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.088897 (E_RNA) where: Base-Base interactions energy: -960.651 where: short stacking energy: -412.334 Base-Backbone interact. energy: -1.241 local terms energy: -399.196825 where: bonds (distance) C4'-P energy: -64.157 bonds (distance) P-C4' energy: -79.777 flat angles C4'-P-C4' energy: -89.069 flat angles P-C4'-P energy: -55.827 tors. eta vs tors. theta energy: -110.366 Dist. restrs. and SS energy: 7.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1343.857770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.857770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.282916 (E_RNA) where: Base-Base interactions energy: -943.611 where: short stacking energy: -377.908 Base-Backbone interact. energy: -2.145 local terms energy: -400.527411 where: bonds (distance) C4'-P energy: -72.563 bonds (distance) P-C4' energy: -80.876 flat angles C4'-P-C4' energy: -84.140 flat angles P-C4'-P energy: -55.625 tors. eta vs tors. theta energy: -107.324 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -1274.816075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.816075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.251200 (E_RNA) where: Base-Base interactions energy: -900.044 where: short stacking energy: -358.190 Base-Backbone interact. energy: -1.159 local terms energy: -375.047793 where: bonds (distance) C4'-P energy: -75.687 bonds (distance) P-C4' energy: -70.833 flat angles C4'-P-C4' energy: -79.702 flat angles P-C4'-P energy: -50.254 tors. eta vs tors. theta energy: -98.573 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -1231.046859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.046859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.512419 (E_RNA) where: Base-Base interactions energy: -875.147 where: short stacking energy: -363.541 Base-Backbone interact. energy: -2.100 local terms energy: -358.266148 where: bonds (distance) C4'-P energy: -61.428 bonds (distance) P-C4' energy: -68.126 flat angles C4'-P-C4' energy: -85.428 flat angles P-C4'-P energy: -53.984 tors. eta vs tors. theta energy: -89.300 Dist. restrs. and SS energy: 4.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -1209.779020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.779020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.568128 (E_RNA) where: Base-Base interactions energy: -845.519 where: short stacking energy: -367.082 Base-Backbone interact. energy: -1.653 local terms energy: -365.395457 where: bonds (distance) C4'-P energy: -56.604 bonds (distance) P-C4' energy: -69.821 flat angles C4'-P-C4' energy: -85.501 flat angles P-C4'-P energy: -55.986 tors. eta vs tors. theta energy: -97.483 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -1167.525958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.525958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.408657 (E_RNA) where: Base-Base interactions energy: -831.787 where: short stacking energy: -338.093 Base-Backbone interact. energy: 0.405 local terms energy: -339.026482 where: bonds (distance) C4'-P energy: -60.732 bonds (distance) P-C4' energy: -68.943 flat angles C4'-P-C4' energy: -77.140 flat angles P-C4'-P energy: -50.099 tors. eta vs tors. theta energy: -82.112 Dist. restrs. and SS energy: 2.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -1087.293393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.293393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.090097 (E_RNA) where: Base-Base interactions energy: -752.865 where: short stacking energy: -319.220 Base-Backbone interact. energy: -0.726 local terms energy: -335.499760 where: bonds (distance) C4'-P energy: -68.277 bonds (distance) P-C4' energy: -69.004 flat angles C4'-P-C4' energy: -73.868 flat angles P-C4'-P energy: -42.766 tors. eta vs tors. theta energy: -81.584 Dist. restrs. and SS energy: 1.797 (S_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: 184 Temperature: 1.250000 Total energy: -1066.909235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.909235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.245603 (E_RNA) where: Base-Base interactions energy: -766.261 where: short stacking energy: -316.038 Base-Backbone interact. energy: 0.358 local terms energy: -306.342198 where: bonds (distance) C4'-P energy: -55.627 bonds (distance) P-C4' energy: -59.582 flat angles C4'-P-C4' energy: -64.717 flat angles P-C4'-P energy: -47.001 tors. eta vs tors. theta energy: -79.415 Dist. restrs. and SS energy: 5.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -1018.052896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.052896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.377184 (E_RNA) where: Base-Base interactions energy: -722.266 where: short stacking energy: -286.195 Base-Backbone interact. energy: -1.770 local terms energy: -296.341213 where: bonds (distance) C4'-P energy: -60.477 bonds (distance) P-C4' energy: -63.224 flat angles C4'-P-C4' energy: -68.986 flat angles P-C4'-P energy: -36.022 tors. eta vs tors. theta energy: -67.633 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -937.380950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.380950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.251581 (E_RNA) where: Base-Base interactions energy: -670.525 where: short stacking energy: -264.810 Base-Backbone interact. energy: -0.617 local terms energy: -270.108966 where: bonds (distance) C4'-P energy: -64.820 bonds (distance) P-C4' energy: -48.551 flat angles C4'-P-C4' energy: -64.519 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -66.301 Dist. restrs. and SS energy: 3.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1339.815331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.815331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.667596 (E_RNA) where: Base-Base interactions energy: -952.337 where: short stacking energy: -407.717 Base-Backbone interact. energy: -0.878 local terms energy: -393.452576 where: bonds (distance) C4'-P energy: -75.543 bonds (distance) P-C4' energy: -73.140 flat angles C4'-P-C4' energy: -78.184 flat angles P-C4'-P energy: -50.224 tors. eta vs tors. theta energy: -116.361 Dist. restrs. and SS energy: 6.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1346.138950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.138950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.036929 (E_RNA) where: Base-Base interactions energy: -934.994 where: short stacking energy: -396.503 Base-Backbone interact. energy: -0.969 local terms energy: -413.074486 where: bonds (distance) C4'-P energy: -79.333 bonds (distance) P-C4' energy: -80.048 flat angles C4'-P-C4' energy: -87.729 flat angles P-C4'-P energy: -61.298 tors. eta vs tors. theta energy: -104.668 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -1283.572844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.572844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.171664 (E_RNA) where: Base-Base interactions energy: -907.920 where: short stacking energy: -383.794 Base-Backbone interact. energy: -1.365 local terms energy: -375.887110 where: bonds (distance) C4'-P energy: -70.191 bonds (distance) P-C4' energy: -70.419 flat angles C4'-P-C4' energy: -83.238 flat angles P-C4'-P energy: -49.125 tors. eta vs tors. theta energy: -102.914 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -1250.870782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.870782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.626151 (E_RNA) where: Base-Base interactions energy: -890.055 where: short stacking energy: -360.537 Base-Backbone interact. energy: 1.830 local terms energy: -363.401807 where: bonds (distance) C4'-P energy: -61.479 bonds (distance) P-C4' energy: -76.706 flat angles C4'-P-C4' energy: -75.463 flat angles P-C4'-P energy: -50.131 tors. eta vs tors. theta energy: -99.624 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -1208.918007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.918007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.074812 (E_RNA) where: Base-Base interactions energy: -851.304 where: short stacking energy: -338.582 Base-Backbone interact. energy: 1.036 local terms energy: -361.807149 where: bonds (distance) C4'-P energy: -68.542 bonds (distance) P-C4' energy: -69.333 flat angles C4'-P-C4' energy: -83.550 flat angles P-C4'-P energy: -47.750 tors. eta vs tors. theta energy: -92.632 Dist. restrs. and SS energy: 3.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -1161.153109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.153109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.926672 (E_RNA) where: Base-Base interactions energy: -807.810 where: short stacking energy: -327.961 Base-Backbone interact. energy: -1.419 local terms energy: -354.698273 where: bonds (distance) C4'-P energy: -60.253 bonds (distance) P-C4' energy: -62.971 flat angles C4'-P-C4' energy: -85.356 flat angles P-C4'-P energy: -55.623 tors. eta vs tors. theta energy: -90.495 Dist. restrs. and SS energy: 2.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -1093.001755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.001755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.401238 (E_RNA) where: Base-Base interactions energy: -762.177 where: short stacking energy: -311.008 Base-Backbone interact. energy: -0.976 local terms energy: -332.248253 where: bonds (distance) C4'-P energy: -61.296 bonds (distance) P-C4' energy: -70.676 flat angles C4'-P-C4' energy: -67.686 flat angles P-C4'-P energy: -53.502 tors. eta vs tors. theta energy: -79.087 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -1038.985577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.985577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.145007 (E_RNA) where: Base-Base interactions energy: -718.939 where: short stacking energy: -300.333 Base-Backbone interact. energy: 1.226 local terms energy: -325.432760 where: bonds (distance) C4'-P energy: -62.224 bonds (distance) P-C4' energy: -66.877 flat angles C4'-P-C4' energy: -78.747 flat angles P-C4'-P energy: -42.288 tors. eta vs tors. theta energy: -75.298 Dist. restrs. and SS energy: 4.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -1000.920360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.920360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.038461 (E_RNA) where: Base-Base interactions energy: -722.652 where: short stacking energy: -270.688 Base-Backbone interact. energy: 0.966 local terms energy: -281.353127 where: bonds (distance) C4'-P energy: -57.204 bonds (distance) P-C4' energy: -56.010 flat angles C4'-P-C4' energy: -58.590 flat angles P-C4'-P energy: -36.872 tors. eta vs tors. theta energy: -72.678 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -940.484579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.484579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.622085 (E_RNA) where: Base-Base interactions energy: -672.081 where: short stacking energy: -268.454 Base-Backbone interact. energy: -1.042 local terms energy: -274.499696 where: bonds (distance) C4'-P energy: -49.199 bonds (distance) P-C4' energy: -61.513 flat angles C4'-P-C4' energy: -61.801 flat angles P-C4'-P energy: -48.722 tors. eta vs tors. theta energy: -53.264 Dist. restrs. and SS energy: 7.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1337.527434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.527434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.417189 (E_RNA) where: Base-Base interactions energy: -945.468 where: short stacking energy: -402.568 Base-Backbone interact. energy: -2.294 local terms energy: -396.655686 where: bonds (distance) C4'-P energy: -82.021 bonds (distance) P-C4' energy: -75.355 flat angles C4'-P-C4' energy: -80.743 flat angles P-C4'-P energy: -51.268 tors. eta vs tors. theta energy: -107.269 Dist. restrs. and SS energy: 6.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1331.557089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.557089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.078816 (E_RNA) where: Base-Base interactions energy: -958.956 where: short stacking energy: -379.386 Base-Backbone interact. energy: -0.853 local terms energy: -374.270139 where: bonds (distance) C4'-P energy: -64.655 bonds (distance) P-C4' energy: -74.966 flat angles C4'-P-C4' energy: -73.656 flat angles P-C4'-P energy: -57.602 tors. eta vs tors. theta energy: -103.392 Dist. restrs. and SS energy: 2.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -1272.166518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.166518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.540455 (E_RNA) where: Base-Base interactions energy: -902.242 where: short stacking energy: -358.807 Base-Backbone interact. energy: 0.441 local terms energy: -371.739582 where: bonds (distance) C4'-P energy: -71.471 bonds (distance) P-C4' energy: -71.553 flat angles C4'-P-C4' energy: -79.456 flat angles P-C4'-P energy: -48.190 tors. eta vs tors. theta energy: -101.069 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -1261.143282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.143282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.708869 (E_RNA) where: Base-Base interactions energy: -905.801 where: short stacking energy: -362.880 Base-Backbone interact. energy: 0.328 local terms energy: -356.236495 where: bonds (distance) C4'-P energy: -77.170 bonds (distance) P-C4' energy: -68.787 flat angles C4'-P-C4' energy: -69.039 flat angles P-C4'-P energy: -44.818 tors. eta vs tors. theta energy: -96.422 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -1223.026127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.026127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.587085 (E_RNA) where: Base-Base interactions energy: -889.689 where: short stacking energy: -380.492 Base-Backbone interact. energy: -0.788 local terms energy: -338.109775 where: bonds (distance) C4'-P energy: -59.025 bonds (distance) P-C4' energy: -66.095 flat angles C4'-P-C4' energy: -74.780 flat angles P-C4'-P energy: -34.886 tors. eta vs tors. theta energy: -103.324 Dist. restrs. and SS energy: 5.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -1155.481693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.481693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.037045 (E_RNA) where: Base-Base interactions energy: -836.161 where: short stacking energy: -338.817 Base-Backbone interact. energy: -0.764 local terms energy: -319.112092 where: bonds (distance) C4'-P energy: -54.382 bonds (distance) P-C4' energy: -66.266 flat angles C4'-P-C4' energy: -64.519 flat angles P-C4'-P energy: -40.836 tors. eta vs tors. theta energy: -93.110 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -1058.290683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.290683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.492613 (E_RNA) where: Base-Base interactions energy: -741.903 where: short stacking energy: -303.521 Base-Backbone interact. energy: 0.125 local terms energy: -317.714192 where: bonds (distance) C4'-P energy: -56.806 bonds (distance) P-C4' energy: -68.518 flat angles C4'-P-C4' energy: -53.966 flat angles P-C4'-P energy: -51.493 tors. eta vs tors. theta energy: -86.931 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -1047.145922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.145922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.487501 (E_RNA) where: Base-Base interactions energy: -727.575 where: short stacking energy: -290.370 Base-Backbone interact. energy: -1.339 local terms energy: -323.572663 where: bonds (distance) C4'-P energy: -69.216 bonds (distance) P-C4' energy: -67.694 flat angles C4'-P-C4' energy: -81.300 flat angles P-C4'-P energy: -36.277 tors. eta vs tors. theta energy: -69.085 Dist. restrs. and SS energy: 5.342 (S_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: 186 Temperature: 1.300000 Total energy: -978.991770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.991770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.568780 (E_RNA) where: Base-Base interactions energy: -697.384 where: short stacking energy: -272.414 Base-Backbone interact. energy: -1.668 local terms energy: -282.516533 where: bonds (distance) C4'-P energy: -60.343 bonds (distance) P-C4' energy: -57.538 flat angles C4'-P-C4' energy: -66.294 flat angles P-C4'-P energy: -41.437 tors. eta vs tors. theta energy: -56.905 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -954.284442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.284442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.009679 (E_RNA) where: Base-Base interactions energy: -670.761 where: short stacking energy: -278.236 Base-Backbone interact. energy: -1.302 local terms energy: -289.946166 where: bonds (distance) C4'-P energy: -48.041 bonds (distance) P-C4' energy: -60.446 flat angles C4'-P-C4' energy: -66.676 flat angles P-C4'-P energy: -45.580 tors. eta vs tors. theta energy: -69.204 Dist. restrs. and SS energy: 7.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1337.129702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.129702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.984416 (E_RNA) where: Base-Base interactions energy: -943.463 where: short stacking energy: -394.222 Base-Backbone interact. energy: -2.439 local terms energy: -398.082530 where: bonds (distance) C4'-P energy: -69.374 bonds (distance) P-C4' energy: -76.159 flat angles C4'-P-C4' energy: -85.381 flat angles P-C4'-P energy: -54.657 tors. eta vs tors. theta energy: -112.511 Dist. restrs. and SS energy: 6.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1327.624251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.624251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.984064 (E_RNA) where: Base-Base interactions energy: -943.838 where: short stacking energy: -386.427 Base-Backbone interact. energy: 4.614 local terms energy: -390.759769 where: bonds (distance) C4'-P energy: -67.125 bonds (distance) P-C4' energy: -80.573 flat angles C4'-P-C4' energy: -84.245 flat angles P-C4'-P energy: -52.198 tors. eta vs tors. theta energy: -106.619 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -1277.662946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.662946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.862232 (E_RNA) where: Base-Base interactions energy: -907.056 where: short stacking energy: -376.075 Base-Backbone interact. energy: -1.965 local terms energy: -370.840963 where: bonds (distance) C4'-P energy: -61.760 bonds (distance) P-C4' energy: -74.461 flat angles C4'-P-C4' energy: -81.187 flat angles P-C4'-P energy: -52.624 tors. eta vs tors. theta energy: -100.810 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -1270.368102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.368102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.392617 (E_RNA) where: Base-Base interactions energy: -909.536 where: short stacking energy: -382.785 Base-Backbone interact. energy: 0.308 local terms energy: -362.164203 where: bonds (distance) C4'-P energy: -51.746 bonds (distance) P-C4' energy: -76.294 flat angles C4'-P-C4' energy: -81.104 flat angles P-C4'-P energy: -50.438 tors. eta vs tors. theta energy: -102.583 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -1206.160494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.160494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.504437 (E_RNA) where: Base-Base interactions energy: -854.063 where: short stacking energy: -341.517 Base-Backbone interact. energy: -0.835 local terms energy: -353.605991 where: bonds (distance) C4'-P energy: -58.465 bonds (distance) P-C4' energy: -62.898 flat angles C4'-P-C4' energy: -81.883 flat angles P-C4'-P energy: -59.037 tors. eta vs tors. theta energy: -91.322 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -1149.031484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.031484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.071707 (E_RNA) where: Base-Base interactions energy: -803.250 where: short stacking energy: -331.086 Base-Backbone interact. energy: -2.680 local terms energy: -344.141741 where: bonds (distance) C4'-P energy: -72.524 bonds (distance) P-C4' energy: -73.051 flat angles C4'-P-C4' energy: -75.165 flat angles P-C4'-P energy: -43.846 tors. eta vs tors. theta energy: -79.556 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -1038.920628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.920628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.466034 (E_RNA) where: Base-Base interactions energy: -725.112 where: short stacking energy: -300.784 Base-Backbone interact. energy: -0.416 local terms energy: -314.938433 where: bonds (distance) C4'-P energy: -57.014 bonds (distance) P-C4' energy: -58.431 flat angles C4'-P-C4' energy: -75.500 flat angles P-C4'-P energy: -47.393 tors. eta vs tors. theta energy: -76.600 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -1069.945786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.945786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.759735 (E_RNA) where: Base-Base interactions energy: -759.202 where: short stacking energy: -302.195 Base-Backbone interact. energy: -1.903 local terms energy: -311.654532 where: bonds (distance) C4'-P energy: -63.152 bonds (distance) P-C4' energy: -73.557 flat angles C4'-P-C4' energy: -67.319 flat angles P-C4'-P energy: -40.301 tors. eta vs tors. theta energy: -67.327 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -991.818543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.818543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.142128 (E_RNA) where: Base-Base interactions energy: -710.963 where: short stacking energy: -300.474 Base-Backbone interact. energy: -0.632 local terms energy: -283.546946 where: bonds (distance) C4'-P energy: -59.282 bonds (distance) P-C4' energy: -54.712 flat angles C4'-P-C4' energy: -63.252 flat angles P-C4'-P energy: -40.269 tors. eta vs tors. theta energy: -66.031 Dist. restrs. and SS energy: 3.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -972.390225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.390225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.764178 (E_RNA) where: Base-Base interactions energy: -678.117 where: short stacking energy: -253.679 Base-Backbone interact. energy: 3.124 local terms energy: -298.770529 where: bonds (distance) C4'-P energy: -68.095 bonds (distance) P-C4' energy: -61.131 flat angles C4'-P-C4' energy: -60.973 flat angles P-C4'-P energy: -45.788 tors. eta vs tors. theta energy: -62.784 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1358.992674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.992674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.456926 (E_RNA) where: Base-Base interactions energy: -968.886 where: short stacking energy: -413.693 Base-Backbone interact. energy: 4.791 local terms energy: -401.362218 where: bonds (distance) C4'-P energy: -66.807 bonds (distance) P-C4' energy: -79.710 flat angles C4'-P-C4' energy: -89.834 flat angles P-C4'-P energy: -57.555 tors. eta vs tors. theta energy: -107.456 Dist. restrs. and SS energy: 6.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1337.757507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.757507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.054517 (E_RNA) where: Base-Base interactions energy: -953.896 where: short stacking energy: -376.642 Base-Backbone interact. energy: -2.796 local terms energy: -384.363132 where: bonds (distance) C4'-P energy: -62.491 bonds (distance) P-C4' energy: -76.424 flat angles C4'-P-C4' energy: -84.915 flat angles P-C4'-P energy: -58.967 tors. eta vs tors. theta energy: -101.567 Dist. restrs. and SS energy: 3.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -1282.958247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.958247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.109210 (E_RNA) where: Base-Base interactions energy: -922.692 where: short stacking energy: -393.648 Base-Backbone interact. energy: 0.509 local terms energy: -362.926027 where: bonds (distance) C4'-P energy: -70.688 bonds (distance) P-C4' energy: -69.441 flat angles C4'-P-C4' energy: -82.686 flat angles P-C4'-P energy: -44.805 tors. eta vs tors. theta energy: -95.306 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -1265.470031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.470031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.607014 (E_RNA) where: Base-Base interactions energy: -900.654 where: short stacking energy: -386.234 Base-Backbone interact. energy: 0.265 local terms energy: -366.218785 where: bonds (distance) C4'-P energy: -56.751 bonds (distance) P-C4' energy: -71.195 flat angles C4'-P-C4' energy: -81.480 flat angles P-C4'-P energy: -56.691 tors. eta vs tors. theta energy: -100.103 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -1208.760060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.760060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.541966 (E_RNA) where: Base-Base interactions energy: -845.376 where: short stacking energy: -347.943 Base-Backbone interact. energy: -0.734 local terms energy: -365.432215 where: bonds (distance) C4'-P energy: -66.595 bonds (distance) P-C4' energy: -74.721 flat angles C4'-P-C4' energy: -68.286 flat angles P-C4'-P energy: -62.703 tors. eta vs tors. theta energy: -93.127 Dist. restrs. and SS energy: 2.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -1138.995847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.995847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.302373 (E_RNA) where: Base-Base interactions energy: -811.527 where: short stacking energy: -332.441 Base-Backbone interact. energy: -1.425 local terms energy: -327.350210 where: bonds (distance) C4'-P energy: -73.079 bonds (distance) P-C4' energy: -55.674 flat angles C4'-P-C4' energy: -75.700 flat angles P-C4'-P energy: -40.726 tors. eta vs tors. theta energy: -82.172 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -1133.847469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.847469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.777511 (E_RNA) where: Base-Base interactions energy: -789.550 where: short stacking energy: -344.157 Base-Backbone interact. energy: 5.181 local terms energy: -355.408292 where: bonds (distance) C4'-P energy: -61.815 bonds (distance) P-C4' energy: -79.902 flat angles C4'-P-C4' energy: -71.121 flat angles P-C4'-P energy: -46.882 tors. eta vs tors. theta energy: -95.688 Dist. restrs. and SS energy: 5.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -1068.007174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.007174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.617892 (E_RNA) where: Base-Base interactions energy: -751.385 where: short stacking energy: -300.761 Base-Backbone interact. energy: 3.608 local terms energy: -320.841126 where: bonds (distance) C4'-P energy: -73.958 bonds (distance) P-C4' energy: -52.500 flat angles C4'-P-C4' energy: -68.002 flat angles P-C4'-P energy: -41.686 tors. eta vs tors. theta energy: -84.695 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -991.385140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.385140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.976663 (E_RNA) where: Base-Base interactions energy: -699.545 where: short stacking energy: -272.370 Base-Backbone interact. energy: 1.198 local terms energy: -294.629800 where: bonds (distance) C4'-P energy: -56.744 bonds (distance) P-C4' energy: -64.228 flat angles C4'-P-C4' energy: -71.706 flat angles P-C4'-P energy: -44.145 tors. eta vs tors. theta energy: -57.807 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -980.303327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.303327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.518493 (E_RNA) where: Base-Base interactions energy: -682.703 where: short stacking energy: -281.522 Base-Backbone interact. energy: 0.346 local terms energy: -306.161841 where: bonds (distance) C4'-P energy: -58.881 bonds (distance) P-C4' energy: -65.446 flat angles C4'-P-C4' energy: -64.231 flat angles P-C4'-P energy: -49.854 tors. eta vs tors. theta energy: -67.750 Dist. restrs. and SS energy: 8.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1346.828938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.828938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.550143 (E_RNA) where: Base-Base interactions energy: -957.842 where: short stacking energy: -393.551 Base-Backbone interact. energy: -1.264 local terms energy: -394.443948 where: bonds (distance) C4'-P energy: -78.347 bonds (distance) P-C4' energy: -79.365 flat angles C4'-P-C4' energy: -79.839 flat angles P-C4'-P energy: -51.559 tors. eta vs tors. theta energy: -105.334 Dist. restrs. and SS energy: 6.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1352.112521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.112521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.414824 (E_RNA) where: Base-Base interactions energy: -962.084 where: short stacking energy: -391.816 Base-Backbone interact. energy: -2.097 local terms energy: -390.234277 where: bonds (distance) C4'-P energy: -77.715 bonds (distance) P-C4' energy: -75.999 flat angles C4'-P-C4' energy: -81.088 flat angles P-C4'-P energy: -52.685 tors. eta vs tors. theta energy: -102.746 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -1294.743044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.743044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.955149 (E_RNA) where: Base-Base interactions energy: -908.917 where: short stacking energy: -373.992 Base-Backbone interact. energy: -2.392 local terms energy: -384.646668 where: bonds (distance) C4'-P energy: -70.621 bonds (distance) P-C4' energy: -75.467 flat angles C4'-P-C4' energy: -87.406 flat angles P-C4'-P energy: -52.089 tors. eta vs tors. theta energy: -99.064 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -1240.622047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.622047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.067074 (E_RNA) where: Base-Base interactions energy: -894.199 where: short stacking energy: -365.799 Base-Backbone interact. energy: 3.652 local terms energy: -352.520615 where: bonds (distance) C4'-P energy: -71.610 bonds (distance) P-C4' energy: -73.029 flat angles C4'-P-C4' energy: -74.627 flat angles P-C4'-P energy: -37.708 tors. eta vs tors. theta energy: -95.547 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -1189.771051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.771051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.423776 (E_RNA) where: Base-Base interactions energy: -847.124 where: short stacking energy: -341.458 Base-Backbone interact. energy: -1.949 local terms energy: -343.350205 where: bonds (distance) C4'-P energy: -66.946 bonds (distance) P-C4' energy: -71.861 flat angles C4'-P-C4' energy: -73.443 flat angles P-C4'-P energy: -48.270 tors. eta vs tors. theta energy: -82.831 Dist. restrs. and SS energy: 2.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -1136.934669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.934669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.004401 (E_RNA) where: Base-Base interactions energy: -789.529 where: short stacking energy: -322.792 Base-Backbone interact. energy: 2.401 local terms energy: -351.876154 where: bonds (distance) C4'-P energy: -72.360 bonds (distance) P-C4' energy: -71.456 flat angles C4'-P-C4' energy: -76.781 flat angles P-C4'-P energy: -50.853 tors. eta vs tors. theta energy: -80.427 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -1090.652076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.652076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.851979 (E_RNA) where: Base-Base interactions energy: -761.522 where: short stacking energy: -311.730 Base-Backbone interact. energy: 0.660 local terms energy: -332.990748 where: bonds (distance) C4'-P energy: -69.321 bonds (distance) P-C4' energy: -70.684 flat angles C4'-P-C4' energy: -65.862 flat angles P-C4'-P energy: -36.962 tors. eta vs tors. theta energy: -90.162 Dist. restrs. and SS energy: 3.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -1077.823010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.823010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.469405 (E_RNA) where: Base-Base interactions energy: -757.811 where: short stacking energy: -312.291 Base-Backbone interact. energy: 2.234 local terms energy: -322.892412 where: bonds (distance) C4'-P energy: -65.780 bonds (distance) P-C4' energy: -53.502 flat angles C4'-P-C4' energy: -77.451 flat angles P-C4'-P energy: -41.307 tors. eta vs tors. theta energy: -84.853 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -986.422540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.422540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.808651 (E_RNA) where: Base-Base interactions energy: -696.044 where: short stacking energy: -281.185 Base-Backbone interact. energy: -1.280 local terms energy: -294.484079 where: bonds (distance) C4'-P energy: -58.397 bonds (distance) P-C4' energy: -72.902 flat angles C4'-P-C4' energy: -65.720 flat angles P-C4'-P energy: -32.839 tors. eta vs tors. theta energy: -64.625 Dist. restrs. and SS energy: 5.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -932.022381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.022381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.819636 (E_RNA) where: Base-Base interactions energy: -683.415 where: short stacking energy: -265.065 Base-Backbone interact. energy: -0.467 local terms energy: -263.937361 where: bonds (distance) C4'-P energy: -61.178 bonds (distance) P-C4' energy: -59.291 flat angles C4'-P-C4' energy: -54.003 flat angles P-C4'-P energy: -34.673 tors. eta vs tors. theta energy: -54.792 Dist. restrs. and SS energy: 15.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1358.528635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.528635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.709675 (E_RNA) where: Base-Base interactions energy: -971.324 where: short stacking energy: -400.469 Base-Backbone interact. energy: -3.314 local terms energy: -386.071574 where: bonds (distance) C4'-P energy: -76.725 bonds (distance) P-C4' energy: -74.479 flat angles C4'-P-C4' energy: -86.527 flat angles P-C4'-P energy: -42.030 tors. eta vs tors. theta energy: -106.310 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1318.580810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.580810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.059686 (E_RNA) where: Base-Base interactions energy: -930.352 where: short stacking energy: -385.774 Base-Backbone interact. energy: -1.046 local terms energy: -392.661310 where: bonds (distance) C4'-P energy: -78.992 bonds (distance) P-C4' energy: -74.143 flat angles C4'-P-C4' energy: -83.127 flat angles P-C4'-P energy: -52.204 tors. eta vs tors. theta energy: -104.195 Dist. restrs. and SS energy: 5.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -1280.969426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.969426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.078435 (E_RNA) where: Base-Base interactions energy: -924.204 where: short stacking energy: -370.009 Base-Backbone interact. energy: -0.275 local terms energy: -357.599520 where: bonds (distance) C4'-P energy: -58.603 bonds (distance) P-C4' energy: -67.149 flat angles C4'-P-C4' energy: -78.210 flat angles P-C4'-P energy: -59.260 tors. eta vs tors. theta energy: -94.378 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -1245.674796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.674796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.431411 (E_RNA) where: Base-Base interactions energy: -890.273 where: short stacking energy: -380.396 Base-Backbone interact. energy: -1.220 local terms energy: -355.938331 where: bonds (distance) C4'-P energy: -60.212 bonds (distance) P-C4' energy: -67.835 flat angles C4'-P-C4' energy: -77.531 flat angles P-C4'-P energy: -49.979 tors. eta vs tors. theta energy: -100.382 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -1199.793926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.793926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.963997 (E_RNA) where: Base-Base interactions energy: -849.458 where: short stacking energy: -345.337 Base-Backbone interact. energy: -3.003 local terms energy: -350.503107 where: bonds (distance) C4'-P energy: -56.973 bonds (distance) P-C4' energy: -68.686 flat angles C4'-P-C4' energy: -80.091 flat angles P-C4'-P energy: -47.663 tors. eta vs tors. theta energy: -97.090 Dist. restrs. and SS energy: 3.170 (S_DIST_RNA) chem. 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: -1166.404696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.404696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.272747 (E_RNA) where: Base-Base interactions energy: -841.464 where: short stacking energy: -345.650 Base-Backbone interact. energy: -1.354 local terms energy: -326.454968 where: bonds (distance) C4'-P energy: -65.790 bonds (distance) P-C4' energy: -64.015 flat angles C4'-P-C4' energy: -75.377 flat angles P-C4'-P energy: -39.840 tors. eta vs tors. theta energy: -81.432 Dist. restrs. and SS energy: 2.868 (S_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: 190 Temperature: 1.200000 Total energy: -1092.794174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.794174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.437869 (E_RNA) where: Base-Base interactions energy: -778.303 where: short stacking energy: -325.330 Base-Backbone interact. energy: 3.854 local terms energy: -319.988628 where: bonds (distance) C4'-P energy: -57.096 bonds (distance) P-C4' energy: -64.728 flat angles C4'-P-C4' energy: -71.415 flat angles P-C4'-P energy: -46.086 tors. eta vs tors. theta energy: -80.663 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -1044.719816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.719816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.948211 (E_RNA) where: Base-Base interactions energy: -733.930 where: short stacking energy: -314.946 Base-Backbone interact. energy: -0.400 local terms energy: -314.618098 where: bonds (distance) C4'-P energy: -62.797 bonds (distance) P-C4' energy: -54.419 flat angles C4'-P-C4' energy: -74.214 flat angles P-C4'-P energy: -44.470 tors. eta vs tors. theta energy: -78.718 Dist. restrs. and SS energy: 4.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -1018.950412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.950412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.396973 (E_RNA) where: Base-Base interactions energy: -743.718 where: short stacking energy: -290.078 Base-Backbone interact. energy: -0.375 local terms energy: -276.304362 where: bonds (distance) C4'-P energy: -60.977 bonds (distance) P-C4' energy: -52.860 flat angles C4'-P-C4' energy: -67.492 flat angles P-C4'-P energy: -36.294 tors. eta vs tors. theta energy: -58.682 Dist. restrs. and SS energy: 1.447 (S_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: -914.526723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.526723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.277629 (E_RNA) where: Base-Base interactions energy: -647.883 where: short stacking energy: -248.179 Base-Backbone interact. energy: -2.796 local terms energy: -271.598575 where: bonds (distance) C4'-P energy: -54.628 bonds (distance) P-C4' energy: -52.280 flat angles C4'-P-C4' energy: -59.372 flat angles P-C4'-P energy: -48.226 tors. eta vs tors. theta energy: -57.092 Dist. restrs. and SS energy: 7.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1365.885106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.885106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.984414 (E_RNA) where: Base-Base interactions energy: -995.009 where: short stacking energy: -397.488 Base-Backbone interact. energy: -1.422 local terms energy: -371.553299 where: bonds (distance) C4'-P energy: -74.115 bonds (distance) P-C4' energy: -72.369 flat angles C4'-P-C4' energy: -85.344 flat angles P-C4'-P energy: -47.693 tors. eta vs tors. theta energy: -92.032 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1319.843229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.843229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.692511 (E_RNA) where: Base-Base interactions energy: -931.141 where: short stacking energy: -403.073 Base-Backbone interact. energy: -0.383 local terms energy: -395.168767 where: bonds (distance) C4'-P energy: -67.909 bonds (distance) P-C4' energy: -71.339 flat angles C4'-P-C4' energy: -74.448 flat angles P-C4'-P energy: -60.573 tors. eta vs tors. theta energy: -120.900 Dist. restrs. and SS energy: 6.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -1294.718945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.718945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.072723 (E_RNA) where: Base-Base interactions energy: -915.712 where: short stacking energy: -386.785 Base-Backbone interact. energy: -1.724 local terms energy: -379.637348 where: bonds (distance) C4'-P energy: -70.946 bonds (distance) P-C4' energy: -72.682 flat angles C4'-P-C4' energy: -81.690 flat angles P-C4'-P energy: -48.453 tors. eta vs tors. theta energy: -105.867 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -1240.802911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.802911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.688480 (E_RNA) where: Base-Base interactions energy: -893.444 where: short stacking energy: -363.994 Base-Backbone interact. energy: -6.031 local terms energy: -342.213152 where: bonds (distance) C4'-P energy: -69.169 bonds (distance) P-C4' energy: -67.144 flat angles C4'-P-C4' energy: -69.186 flat angles P-C4'-P energy: -48.613 tors. eta vs tors. theta energy: -88.102 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -1211.531824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.531824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.245447 (E_RNA) where: Base-Base interactions energy: -851.013 where: short stacking energy: -356.351 Base-Backbone interact. energy: 2.091 local terms energy: -363.323479 where: bonds (distance) C4'-P energy: -69.750 bonds (distance) P-C4' energy: -81.385 flat angles C4'-P-C4' energy: -78.168 flat angles P-C4'-P energy: -35.386 tors. eta vs tors. theta energy: -98.634 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -1125.397891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.397891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.123442 (E_RNA) where: Base-Base interactions energy: -778.573 where: short stacking energy: -322.763 Base-Backbone interact. energy: 1.160 local terms energy: -350.710854 where: bonds (distance) C4'-P energy: -70.957 bonds (distance) P-C4' energy: -72.726 flat angles C4'-P-C4' energy: -74.829 flat angles P-C4'-P energy: -48.931 tors. eta vs tors. theta energy: -83.268 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -1092.941584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.941584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.041264 (E_RNA) where: Base-Base interactions energy: -761.860 where: short stacking energy: -317.340 Base-Backbone interact. energy: 0.244 local terms energy: -334.425884 where: bonds (distance) C4'-P energy: -70.871 bonds (distance) P-C4' energy: -59.348 flat angles C4'-P-C4' energy: -76.789 flat angles P-C4'-P energy: -51.452 tors. eta vs tors. theta energy: -75.965 Dist. restrs. and SS energy: 3.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -1024.804170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.804170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.249478 (E_RNA) where: Base-Base interactions energy: -741.157 where: short stacking energy: -302.865 Base-Backbone interact. energy: -1.503 local terms energy: -285.589423 where: bonds (distance) C4'-P energy: -46.465 bonds (distance) P-C4' energy: -57.198 flat angles C4'-P-C4' energy: -73.317 flat angles P-C4'-P energy: -40.442 tors. eta vs tors. theta energy: -68.167 Dist. restrs. and SS energy: 3.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -1042.651096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.651096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.440209 (E_RNA) where: Base-Base interactions energy: -751.403 where: short stacking energy: -285.737 Base-Backbone interact. energy: -2.929 local terms energy: -290.107865 where: bonds (distance) C4'-P energy: -56.772 bonds (distance) P-C4' energy: -54.382 flat angles C4'-P-C4' energy: -50.772 flat angles P-C4'-P energy: -51.578 tors. eta vs tors. theta energy: -76.604 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -957.603367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.603367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.609287 (E_RNA) where: Base-Base interactions energy: -683.306 where: short stacking energy: -270.001 Base-Backbone interact. energy: -2.773 local terms energy: -273.530122 where: bonds (distance) C4'-P energy: -40.990 bonds (distance) P-C4' energy: -53.697 flat angles C4'-P-C4' energy: -71.155 flat angles P-C4'-P energy: -43.516 tors. eta vs tors. theta energy: -64.171 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1366.417245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.417245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.171610 (E_RNA) where: Base-Base interactions energy: -979.097 where: short stacking energy: -386.722 Base-Backbone interact. energy: -0.353 local terms energy: -388.721431 where: bonds (distance) C4'-P energy: -72.773 bonds (distance) P-C4' energy: -64.556 flat angles C4'-P-C4' energy: -91.870 flat angles P-C4'-P energy: -55.560 tors. eta vs tors. theta energy: -103.962 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1333.600008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.600008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.414610 (E_RNA) where: Base-Base interactions energy: -931.060 where: short stacking energy: -394.027 Base-Backbone interact. energy: -2.673 local terms energy: -406.682434 where: bonds (distance) C4'-P energy: -72.988 bonds (distance) P-C4' energy: -77.091 flat angles C4'-P-C4' energy: -86.295 flat angles P-C4'-P energy: -52.562 tors. eta vs tors. theta energy: -117.746 Dist. restrs. and SS energy: 6.815 (S_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: 192 Temperature: 1.000000 Total energy: -1268.621300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.621300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.808428 (E_RNA) where: Base-Base interactions energy: -890.735 where: short stacking energy: -372.392 Base-Backbone interact. energy: -1.274 local terms energy: -378.799932 where: bonds (distance) C4'-P energy: -75.671 bonds (distance) P-C4' energy: -79.051 flat angles C4'-P-C4' energy: -77.573 flat angles P-C4'-P energy: -49.354 tors. eta vs tors. theta energy: -97.151 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -1255.248959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.248959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.931445 (E_RNA) where: Base-Base interactions energy: -884.107 where: short stacking energy: -368.907 Base-Backbone interact. energy: 4.695 local terms energy: -377.519117 where: bonds (distance) C4'-P energy: -66.432 bonds (distance) P-C4' energy: -76.451 flat angles C4'-P-C4' energy: -78.753 flat angles P-C4'-P energy: -62.181 tors. eta vs tors. theta energy: -93.702 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -1197.044610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.044610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.422623 (E_RNA) where: Base-Base interactions energy: -838.934 where: short stacking energy: -336.232 Base-Backbone interact. energy: -1.259 local terms energy: -361.229982 where: bonds (distance) C4'-P energy: -74.915 bonds (distance) P-C4' energy: -69.212 flat angles C4'-P-C4' energy: -74.459 flat angles P-C4'-P energy: -53.958 tors. eta vs tors. theta energy: -88.686 Dist. restrs. and SS energy: 4.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -1162.678823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.678823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.021624 (E_RNA) where: Base-Base interactions energy: -830.419 where: short stacking energy: -333.401 Base-Backbone interact. energy: -0.278 local terms energy: -333.324500 where: bonds (distance) C4'-P energy: -71.561 bonds (distance) P-C4' energy: -65.339 flat angles C4'-P-C4' energy: -67.178 flat angles P-C4'-P energy: -48.340 tors. eta vs tors. theta energy: -80.908 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -1092.945479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.945479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.279767 (E_RNA) where: Base-Base interactions energy: -755.707 where: short stacking energy: -310.591 Base-Backbone interact. energy: 0.605 local terms energy: -339.177837 where: bonds (distance) C4'-P energy: -72.006 bonds (distance) P-C4' energy: -69.742 flat angles C4'-P-C4' energy: -77.839 flat angles P-C4'-P energy: -34.465 tors. eta vs tors. theta energy: -85.124 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -1044.097273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.097273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.444172 (E_RNA) where: Base-Base interactions energy: -738.035 where: short stacking energy: -310.167 Base-Backbone interact. energy: -0.808 local terms energy: -306.601221 where: bonds (distance) C4'-P energy: -40.016 bonds (distance) P-C4' energy: -64.570 flat angles C4'-P-C4' energy: -72.750 flat angles P-C4'-P energy: -53.888 tors. eta vs tors. theta energy: -75.377 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -1038.738126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.738126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.397399 (E_RNA) where: Base-Base interactions energy: -748.744 where: short stacking energy: -297.926 Base-Backbone interact. energy: -1.204 local terms energy: -292.449418 where: bonds (distance) C4'-P energy: -45.491 bonds (distance) P-C4' energy: -72.342 flat angles C4'-P-C4' energy: -61.385 flat angles P-C4'-P energy: -41.561 tors. eta vs tors. theta energy: -71.670 Dist. restrs. and SS energy: 3.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -931.974655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.974655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.241735 (E_RNA) where: Base-Base interactions energy: -651.028 where: short stacking energy: -266.558 Base-Backbone interact. energy: -2.449 local terms energy: -283.764792 where: bonds (distance) C4'-P energy: -60.729 bonds (distance) P-C4' energy: -68.948 flat angles C4'-P-C4' energy: -71.584 flat angles P-C4'-P energy: -28.764 tors. eta vs tors. theta energy: -53.740 Dist. restrs. and SS energy: 5.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1357.285997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.285997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.853454 (E_RNA) where: Base-Base interactions energy: -963.482 where: short stacking energy: -413.833 Base-Backbone interact. energy: -0.918 local terms energy: -396.453621 where: bonds (distance) C4'-P energy: -71.698 bonds (distance) P-C4' energy: -78.549 flat angles C4'-P-C4' energy: -83.963 flat angles P-C4'-P energy: -56.233 tors. eta vs tors. theta energy: -106.011 Dist. restrs. and SS energy: 3.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1326.582718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.582718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.655435 (E_RNA) where: Base-Base interactions energy: -940.615 where: short stacking energy: -396.930 Base-Backbone interact. energy: -0.165 local terms energy: -392.875850 where: bonds (distance) C4'-P energy: -69.925 bonds (distance) P-C4' energy: -75.039 flat angles C4'-P-C4' energy: -78.505 flat angles P-C4'-P energy: -57.041 tors. eta vs tors. theta energy: -112.366 Dist. restrs. and SS energy: 7.073 (S_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: 193 Temperature: 1.000000 Total energy: -1316.551324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.551324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.191180 (E_RNA) where: Base-Base interactions energy: -932.304 where: short stacking energy: -384.033 Base-Backbone interact. energy: -1.587 local terms energy: -385.300037 where: bonds (distance) C4'-P energy: -71.895 bonds (distance) P-C4' energy: -70.364 flat angles C4'-P-C4' energy: -81.572 flat angles P-C4'-P energy: -56.741 tors. eta vs tors. theta energy: -104.729 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -1258.937919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.937919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.855277 (E_RNA) where: Base-Base interactions energy: -889.007 where: short stacking energy: -368.832 Base-Backbone interact. energy: 1.387 local terms energy: -372.235800 where: bonds (distance) C4'-P energy: -75.318 bonds (distance) P-C4' energy: -63.339 flat angles C4'-P-C4' energy: -78.029 flat angles P-C4'-P energy: -61.315 tors. eta vs tors. theta energy: -94.235 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -1225.331425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.331425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.176084 (E_RNA) where: Base-Base interactions energy: -886.973 where: short stacking energy: -363.155 Base-Backbone interact. energy: -0.903 local terms energy: -341.300480 where: bonds (distance) C4'-P energy: -52.756 bonds (distance) P-C4' energy: -61.630 flat angles C4'-P-C4' energy: -80.613 flat angles P-C4'-P energy: -42.711 tors. eta vs tors. theta energy: -103.590 Dist. restrs. and SS energy: 3.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -1128.456198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.456198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.933893 (E_RNA) where: Base-Base interactions energy: -773.956 where: short stacking energy: -321.533 Base-Backbone interact. energy: -1.102 local terms energy: -355.875986 where: bonds (distance) C4'-P energy: -65.517 bonds (distance) P-C4' energy: -76.853 flat angles C4'-P-C4' energy: -74.463 flat angles P-C4'-P energy: -48.646 tors. eta vs tors. theta energy: -90.396 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -1118.293849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.293849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.144024 (E_RNA) where: Base-Base interactions energy: -785.920 where: short stacking energy: -310.288 Base-Backbone interact. energy: -2.215 local terms energy: -332.009298 where: bonds (distance) C4'-P energy: -57.138 bonds (distance) P-C4' energy: -78.497 flat angles C4'-P-C4' energy: -78.694 flat angles P-C4'-P energy: -53.362 tors. eta vs tors. theta energy: -64.319 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -1026.084991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.084991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.868427 (E_RNA) where: Base-Base interactions energy: -712.876 where: short stacking energy: -295.283 Base-Backbone interact. energy: -0.874 local terms energy: -314.118507 where: bonds (distance) C4'-P energy: -56.192 bonds (distance) P-C4' energy: -63.420 flat angles C4'-P-C4' energy: -74.593 flat angles P-C4'-P energy: -47.376 tors. eta vs tors. theta energy: -72.537 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -1001.730373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.730373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.415605 (E_RNA) where: Base-Base interactions energy: -722.153 where: short stacking energy: -288.719 Base-Backbone interact. energy: 4.202 local terms energy: -285.464253 where: bonds (distance) C4'-P energy: -56.092 bonds (distance) P-C4' energy: -56.027 flat angles C4'-P-C4' energy: -69.234 flat angles P-C4'-P energy: -37.949 tors. eta vs tors. theta energy: -66.162 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -922.163276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.163276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.229781 (E_RNA) where: Base-Base interactions energy: -664.084 where: short stacking energy: -259.933 Base-Backbone interact. energy: -1.667 local terms energy: -261.478898 where: bonds (distance) C4'-P energy: -55.299 bonds (distance) P-C4' energy: -54.925 flat angles C4'-P-C4' energy: -62.248 flat angles P-C4'-P energy: -32.399 tors. eta vs tors. theta energy: -56.608 Dist. restrs. and SS energy: 5.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1366.951170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.951170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.769341 (E_RNA) where: Base-Base interactions energy: -971.315 where: short stacking energy: -396.613 Base-Backbone interact. energy: -2.247 local terms energy: -396.206847 where: bonds (distance) C4'-P energy: -74.929 bonds (distance) P-C4' energy: -76.401 flat angles C4'-P-C4' energy: -83.690 flat angles P-C4'-P energy: -58.503 tors. eta vs tors. theta energy: -102.682 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1343.210063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.210063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.066142 (E_RNA) where: Base-Base interactions energy: -958.734 where: short stacking energy: -395.789 Base-Backbone interact. energy: -0.405 local terms energy: -389.927050 where: bonds (distance) C4'-P energy: -68.756 bonds (distance) P-C4' energy: -76.587 flat angles C4'-P-C4' energy: -82.295 flat angles P-C4'-P energy: -49.957 tors. eta vs tors. theta energy: -112.333 Dist. restrs. and SS energy: 5.856 (S_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: 194 Temperature: 1.000000 Total energy: -1317.260051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.260051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.998400 (E_RNA) where: Base-Base interactions energy: -918.744 where: short stacking energy: -374.664 Base-Backbone interact. energy: -2.999 local terms energy: -397.255445 where: bonds (distance) C4'-P energy: -69.322 bonds (distance) P-C4' energy: -83.090 flat angles C4'-P-C4' energy: -84.471 flat angles P-C4'-P energy: -52.200 tors. eta vs tors. theta energy: -108.172 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -1240.113932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.113932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.853244 (E_RNA) where: Base-Base interactions energy: -885.962 where: short stacking energy: -351.964 Base-Backbone interact. energy: -1.535 local terms energy: -354.355409 where: bonds (distance) C4'-P energy: -55.203 bonds (distance) P-C4' energy: -70.128 flat angles C4'-P-C4' energy: -86.976 flat angles P-C4'-P energy: -48.120 tors. eta vs tors. theta energy: -93.928 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -1222.940717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.940717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.469942 (E_RNA) where: Base-Base interactions energy: -861.895 where: short stacking energy: -359.982 Base-Backbone interact. energy: -3.338 local terms energy: -364.236521 where: bonds (distance) C4'-P energy: -60.982 bonds (distance) P-C4' energy: -72.592 flat angles C4'-P-C4' energy: -83.211 flat angles P-C4'-P energy: -49.647 tors. eta vs tors. theta energy: -97.804 Dist. restrs. and SS energy: 6.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -1123.456255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.456255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.140771 (E_RNA) where: Base-Base interactions energy: -791.748 where: short stacking energy: -339.193 Base-Backbone interact. energy: -0.576 local terms energy: -332.815882 where: bonds (distance) C4'-P energy: -63.639 bonds (distance) P-C4' energy: -58.485 flat angles C4'-P-C4' energy: -77.711 flat angles P-C4'-P energy: -42.486 tors. eta vs tors. theta energy: -90.494 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -1093.090464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.090464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.472845 (E_RNA) where: Base-Base interactions energy: -783.274 where: short stacking energy: -331.402 Base-Backbone interact. energy: -0.365 local terms energy: -310.834010 where: bonds (distance) C4'-P energy: -58.664 bonds (distance) P-C4' energy: -51.489 flat angles C4'-P-C4' energy: -77.247 flat angles P-C4'-P energy: -43.155 tors. eta vs tors. theta energy: -80.279 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -1078.917358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.917358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.792223 (E_RNA) where: Base-Base interactions energy: -766.645 where: short stacking energy: -309.768 Base-Backbone interact. energy: -2.405 local terms energy: -312.742347 where: bonds (distance) C4'-P energy: -53.123 bonds (distance) P-C4' energy: -63.985 flat angles C4'-P-C4' energy: -79.484 flat angles P-C4'-P energy: -50.349 tors. eta vs tors. theta energy: -65.802 Dist. restrs. and SS energy: 2.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -968.016783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.016783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.423465 (E_RNA) where: Base-Base interactions energy: -714.571 where: short stacking energy: -286.729 Base-Backbone interact. energy: 1.235 local terms energy: -266.087531 where: bonds (distance) C4'-P energy: -45.990 bonds (distance) P-C4' energy: -51.231 flat angles C4'-P-C4' energy: -62.067 flat angles P-C4'-P energy: -41.624 tors. eta vs tors. theta energy: -65.176 Dist. restrs. and SS energy: 11.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -953.034545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.034545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.449477 (E_RNA) where: Base-Base interactions energy: -660.344 where: short stacking energy: -269.423 Base-Backbone interact. energy: -1.491 local terms energy: -297.615310 where: bonds (distance) C4'-P energy: -60.353 bonds (distance) P-C4' energy: -69.676 flat angles C4'-P-C4' energy: -61.920 flat angles P-C4'-P energy: -42.923 tors. eta vs tors. theta energy: -62.744 Dist. restrs. and SS energy: 6.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1357.897951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.897951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.590028 (E_RNA) where: Base-Base interactions energy: -969.228 where: short stacking energy: -395.246 Base-Backbone interact. energy: 1.059 local terms energy: -393.421124 where: bonds (distance) C4'-P energy: -74.366 bonds (distance) P-C4' energy: -74.682 flat angles C4'-P-C4' energy: -85.464 flat angles P-C4'-P energy: -53.043 tors. eta vs tors. theta energy: -105.867 Dist. restrs. and SS energy: 3.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1316.887673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.887673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.037640 (E_RNA) where: Base-Base interactions energy: -938.295 where: short stacking energy: -390.392 Base-Backbone interact. energy: -1.672 local terms energy: -384.070564 where: bonds (distance) C4'-P energy: -74.323 bonds (distance) P-C4' energy: -64.820 flat angles C4'-P-C4' energy: -82.501 flat angles P-C4'-P energy: -45.626 tors. eta vs tors. theta energy: -116.801 Dist. restrs. and SS energy: 7.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -1298.423922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.423922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.782189 (E_RNA) where: Base-Base interactions energy: -905.041 where: short stacking energy: -374.765 Base-Backbone interact. energy: -1.886 local terms energy: -392.855492 where: bonds (distance) C4'-P energy: -67.973 bonds (distance) P-C4' energy: -84.773 flat angles C4'-P-C4' energy: -88.405 flat angles P-C4'-P energy: -52.773 tors. eta vs tors. theta energy: -98.932 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -1231.682254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.682254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.890861 (E_RNA) where: Base-Base interactions energy: -883.216 where: short stacking energy: -342.544 Base-Backbone interact. energy: -0.992 local terms energy: -349.682708 where: bonds (distance) C4'-P energy: -72.618 bonds (distance) P-C4' energy: -66.589 flat angles C4'-P-C4' energy: -70.003 flat angles P-C4'-P energy: -48.979 tors. eta vs tors. theta energy: -91.494 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -1211.591713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.591713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.230402 (E_RNA) where: Base-Base interactions energy: -861.320 where: short stacking energy: -377.529 Base-Backbone interact. energy: -1.727 local terms energy: -353.183597 where: bonds (distance) C4'-P energy: -72.254 bonds (distance) P-C4' energy: -72.843 flat angles C4'-P-C4' energy: -64.865 flat angles P-C4'-P energy: -45.891 tors. eta vs tors. theta energy: -97.332 Dist. restrs. and SS energy: 4.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -1124.883064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.883064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.600450 (E_RNA) where: Base-Base interactions energy: -795.757 where: short stacking energy: -317.566 Base-Backbone interact. energy: 3.126 local terms energy: -333.969338 where: bonds (distance) C4'-P energy: -60.333 bonds (distance) P-C4' energy: -73.046 flat angles C4'-P-C4' energy: -79.486 flat angles P-C4'-P energy: -32.019 tors. eta vs tors. theta energy: -89.086 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -1094.402599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.402599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.682499 (E_RNA) where: Base-Base interactions energy: -760.612 where: short stacking energy: -312.520 Base-Backbone interact. energy: -0.727 local terms energy: -334.343750 where: bonds (distance) C4'-P energy: -67.804 bonds (distance) P-C4' energy: -67.638 flat angles C4'-P-C4' energy: -74.447 flat angles P-C4'-P energy: -52.294 tors. eta vs tors. theta energy: -72.160 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -1041.443785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.443785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.404479 (E_RNA) where: Base-Base interactions energy: -752.650 where: short stacking energy: -288.464 Base-Backbone interact. energy: -0.186 local terms energy: -291.568441 where: bonds (distance) C4'-P energy: -55.322 bonds (distance) P-C4' energy: -59.330 flat angles C4'-P-C4' energy: -58.631 flat angles P-C4'-P energy: -44.316 tors. eta vs tors. theta energy: -73.970 Dist. restrs. and SS energy: 2.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -966.380663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.380663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.770090 (E_RNA) where: Base-Base interactions energy: -693.801 where: short stacking energy: -268.641 Base-Backbone interact. energy: -0.315 local terms energy: -279.653869 where: bonds (distance) C4'-P energy: -58.330 bonds (distance) P-C4' energy: -62.764 flat angles C4'-P-C4' energy: -59.555 flat angles P-C4'-P energy: -36.941 tors. eta vs tors. theta energy: -62.064 Dist. restrs. and SS energy: 7.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -987.170803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.170803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.187515 (E_RNA) where: Base-Base interactions energy: -690.799 where: short stacking energy: -258.160 Base-Backbone interact. energy: -1.920 local terms energy: -299.468267 where: bonds (distance) C4'-P energy: -59.376 bonds (distance) P-C4' energy: -64.807 flat angles C4'-P-C4' energy: -68.633 flat angles P-C4'-P energy: -39.545 tors. eta vs tors. theta energy: -67.108 Dist. restrs. and SS energy: 5.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1348.482066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.482066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.105048 (E_RNA) where: Base-Base interactions energy: -962.674 where: short stacking energy: -389.691 Base-Backbone interact. energy: -1.524 local terms energy: -386.906894 where: bonds (distance) C4'-P energy: -71.190 bonds (distance) P-C4' energy: -80.761 flat angles C4'-P-C4' energy: -84.909 flat angles P-C4'-P energy: -50.356 tors. eta vs tors. theta energy: -99.691 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1307.571526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.571526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.386947 (E_RNA) where: Base-Base interactions energy: -928.741 where: short stacking energy: -389.779 Base-Backbone interact. energy: -2.289 local terms energy: -382.356366 where: bonds (distance) C4'-P energy: -68.049 bonds (distance) P-C4' energy: -76.095 flat angles C4'-P-C4' energy: -82.356 flat angles P-C4'-P energy: -47.358 tors. eta vs tors. theta energy: -108.498 Dist. restrs. and SS energy: 5.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -1273.294633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.294633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.793835 (E_RNA) where: Base-Base interactions energy: -909.081 where: short stacking energy: -369.209 Base-Backbone interact. energy: -2.521 local terms energy: -362.192658 where: bonds (distance) C4'-P energy: -59.689 bonds (distance) P-C4' energy: -65.939 flat angles C4'-P-C4' energy: -81.458 flat angles P-C4'-P energy: -55.144 tors. eta vs tors. theta energy: -99.964 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -1226.683167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.683167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.449298 (E_RNA) where: Base-Base interactions energy: -857.204 where: short stacking energy: -368.528 Base-Backbone interact. energy: -0.073 local terms energy: -371.172194 where: bonds (distance) C4'-P energy: -64.222 bonds (distance) P-C4' energy: -78.919 flat angles C4'-P-C4' energy: -74.983 flat angles P-C4'-P energy: -54.380 tors. eta vs tors. theta energy: -98.667 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -1202.287533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.287533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.494200 (E_RNA) where: Base-Base interactions energy: -863.885 where: short stacking energy: -362.079 Base-Backbone interact. energy: -1.102 local terms energy: -341.506977 where: bonds (distance) C4'-P energy: -58.358 bonds (distance) P-C4' energy: -69.825 flat angles C4'-P-C4' energy: -77.117 flat angles P-C4'-P energy: -36.036 tors. eta vs tors. theta energy: -100.171 Dist. restrs. and SS energy: 4.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -1146.355586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.355586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.395877 (E_RNA) where: Base-Base interactions energy: -812.580 where: short stacking energy: -334.930 Base-Backbone interact. energy: -0.218 local terms energy: -334.597463 where: bonds (distance) C4'-P energy: -58.086 bonds (distance) P-C4' energy: -73.443 flat angles C4'-P-C4' energy: -79.259 flat angles P-C4'-P energy: -39.148 tors. eta vs tors. theta energy: -84.662 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -1102.666565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.666565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.418175 (E_RNA) where: Base-Base interactions energy: -771.919 where: short stacking energy: -311.694 Base-Backbone interact. energy: -0.959 local terms energy: -332.540264 where: bonds (distance) C4'-P energy: -63.745 bonds (distance) P-C4' energy: -66.035 flat angles C4'-P-C4' energy: -69.766 flat angles P-C4'-P energy: -49.220 tors. eta vs tors. theta energy: -83.775 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -1024.422140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.422140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.051426 (E_RNA) where: Base-Base interactions energy: -728.641 where: short stacking energy: -296.657 Base-Backbone interact. energy: -0.910 local terms energy: -300.500161 where: bonds (distance) C4'-P energy: -65.772 bonds (distance) P-C4' energy: -63.812 flat angles C4'-P-C4' energy: -66.794 flat angles P-C4'-P energy: -44.093 tors. eta vs tors. theta energy: -60.029 Dist. restrs. and SS energy: 5.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -1002.426675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.426675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.582990 (E_RNA) where: Base-Base interactions energy: -732.766 where: short stacking energy: -297.347 Base-Backbone interact. energy: 2.754 local terms energy: -278.570541 where: bonds (distance) C4'-P energy: -51.329 bonds (distance) P-C4' energy: -57.582 flat angles C4'-P-C4' energy: -64.042 flat angles P-C4'-P energy: -34.117 tors. eta vs tors. theta energy: -71.501 Dist. restrs. and SS energy: 6.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -954.239349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.239349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.299090 (E_RNA) where: Base-Base interactions energy: -670.000 where: short stacking energy: -266.366 Base-Backbone interact. energy: -0.208 local terms energy: -289.091436 where: bonds (distance) C4'-P energy: -66.938 bonds (distance) P-C4' energy: -60.704 flat angles C4'-P-C4' energy: -67.826 flat angles P-C4'-P energy: -30.786 tors. eta vs tors. theta energy: -62.838 Dist. restrs. and SS energy: 5.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1362.538157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.538157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.096389 (E_RNA) where: Base-Base interactions energy: -952.425 where: short stacking energy: -378.202 Base-Backbone interact. energy: -0.970 local terms energy: -411.701370 where: bonds (distance) C4'-P energy: -78.648 bonds (distance) P-C4' energy: -83.133 flat angles C4'-P-C4' energy: -87.836 flat angles P-C4'-P energy: -57.288 tors. eta vs tors. theta energy: -104.796 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1314.504967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.504967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.528226 (E_RNA) where: Base-Base interactions energy: -925.075 where: short stacking energy: -399.368 Base-Backbone interact. energy: -5.285 local terms energy: -392.168735 where: bonds (distance) C4'-P energy: -77.324 bonds (distance) P-C4' energy: -70.782 flat angles C4'-P-C4' energy: -76.514 flat angles P-C4'-P energy: -53.764 tors. eta vs tors. theta energy: -113.785 Dist. restrs. and SS energy: 8.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1289.282096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.282096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.951123 (E_RNA) where: Base-Base interactions energy: -920.968 where: short stacking energy: -380.495 Base-Backbone interact. energy: -0.935 local terms energy: -369.047604 where: bonds (distance) C4'-P energy: -66.165 bonds (distance) P-C4' energy: -65.352 flat angles C4'-P-C4' energy: -75.214 flat angles P-C4'-P energy: -60.055 tors. eta vs tors. theta energy: -102.263 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -1267.076524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.076524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.994696 (E_RNA) where: Base-Base interactions energy: -911.005 where: short stacking energy: -375.050 Base-Backbone interact. energy: -0.825 local terms energy: -356.164810 where: bonds (distance) C4'-P energy: -62.743 bonds (distance) P-C4' energy: -67.060 flat angles C4'-P-C4' energy: -81.531 flat angles P-C4'-P energy: -51.605 tors. eta vs tors. theta energy: -93.227 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -1191.615095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.615095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.951612 (E_RNA) where: Base-Base interactions energy: -838.436 where: short stacking energy: -335.174 Base-Backbone interact. energy: -1.357 local terms energy: -357.159178 where: bonds (distance) C4'-P energy: -70.889 bonds (distance) P-C4' energy: -65.037 flat angles C4'-P-C4' energy: -80.698 flat angles P-C4'-P energy: -42.627 tors. eta vs tors. theta energy: -97.908 Dist. restrs. and SS energy: 5.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -1100.560040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.560040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.473722 (E_RNA) where: Base-Base interactions energy: -769.519 where: short stacking energy: -294.281 Base-Backbone interact. energy: 1.509 local terms energy: -334.463732 where: bonds (distance) C4'-P energy: -64.125 bonds (distance) P-C4' energy: -68.595 flat angles C4'-P-C4' energy: -70.906 flat angles P-C4'-P energy: -45.948 tors. eta vs tors. theta energy: -84.889 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -1079.720558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.720558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.034557 (E_RNA) where: Base-Base interactions energy: -771.247 where: short stacking energy: -316.453 Base-Backbone interact. energy: 0.514 local terms energy: -310.300987 where: bonds (distance) C4'-P energy: -55.684 bonds (distance) P-C4' energy: -64.940 flat angles C4'-P-C4' energy: -64.191 flat angles P-C4'-P energy: -46.147 tors. eta vs tors. theta energy: -79.340 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -1043.381177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.381177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.828861 (E_RNA) where: Base-Base interactions energy: -766.646 where: short stacking energy: -308.018 Base-Backbone interact. energy: 0.323 local terms energy: -279.506281 where: bonds (distance) C4'-P energy: -48.931 bonds (distance) P-C4' energy: -57.965 flat angles C4'-P-C4' energy: -63.441 flat angles P-C4'-P energy: -43.935 tors. eta vs tors. theta energy: -65.235 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -979.185686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.185686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.866586 (E_RNA) where: Base-Base interactions energy: -697.590 where: short stacking energy: -287.008 Base-Backbone interact. energy: 4.114 local terms energy: -289.390405 where: bonds (distance) C4'-P energy: -47.048 bonds (distance) P-C4' energy: -68.391 flat angles C4'-P-C4' energy: -69.678 flat angles P-C4'-P energy: -34.351 tors. eta vs tors. theta energy: -69.923 Dist. restrs. and SS energy: 3.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -947.562007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.562007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.953196 (E_RNA) where: Base-Base interactions energy: -661.025 where: short stacking energy: -258.334 Base-Backbone interact. energy: -1.736 local terms energy: -289.192596 where: bonds (distance) C4'-P energy: -60.063 bonds (distance) P-C4' energy: -70.980 flat angles C4'-P-C4' energy: -62.661 flat angles P-C4'-P energy: -37.806 tors. eta vs tors. theta energy: -57.682 Dist. restrs. and SS energy: 4.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1366.783912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.783912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.578720 (E_RNA) where: Base-Base interactions energy: -970.290 where: short stacking energy: -401.320 Base-Backbone interact. energy: -1.266 local terms energy: -397.022349 where: bonds (distance) C4'-P energy: -68.085 bonds (distance) P-C4' energy: -71.877 flat angles C4'-P-C4' energy: -89.812 flat angles P-C4'-P energy: -58.761 tors. eta vs tors. theta energy: -108.487 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1322.456089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.456089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.963948 (E_RNA) where: Base-Base interactions energy: -910.311 where: short stacking energy: -368.969 Base-Backbone interact. energy: -2.769 local terms energy: -416.884129 where: bonds (distance) C4'-P energy: -83.523 bonds (distance) P-C4' energy: -71.065 flat angles C4'-P-C4' energy: -89.912 flat angles P-C4'-P energy: -64.112 tors. eta vs tors. theta energy: -108.271 Dist. restrs. and SS energy: 7.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -1274.892434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.892434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.941043 (E_RNA) where: Base-Base interactions energy: -907.968 where: short stacking energy: -354.738 Base-Backbone interact. energy: -0.109 local terms energy: -367.864714 where: bonds (distance) C4'-P energy: -63.874 bonds (distance) P-C4' energy: -70.496 flat angles C4'-P-C4' energy: -77.737 flat angles P-C4'-P energy: -49.822 tors. eta vs tors. theta energy: -105.934 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -1253.310468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.310468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.436355 (E_RNA) where: Base-Base interactions energy: -904.422 where: short stacking energy: -369.641 Base-Backbone interact. energy: -0.920 local terms energy: -349.093879 where: bonds (distance) C4'-P energy: -65.636 bonds (distance) P-C4' energy: -62.109 flat angles C4'-P-C4' energy: -80.302 flat angles P-C4'-P energy: -47.325 tors. eta vs tors. theta energy: -93.721 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -1210.254628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.254628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.491093 (E_RNA) where: Base-Base interactions energy: -853.271 where: short stacking energy: -359.819 Base-Backbone interact. energy: 1.418 local terms energy: -363.638169 where: bonds (distance) C4'-P energy: -70.365 bonds (distance) P-C4' energy: -63.406 flat angles C4'-P-C4' energy: -81.325 flat angles P-C4'-P energy: -49.738 tors. eta vs tors. theta energy: -98.804 Dist. restrs. and SS energy: 5.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -1129.871693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.871693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.850556 (E_RNA) where: Base-Base interactions energy: -801.229 where: short stacking energy: -321.419 Base-Backbone interact. energy: -2.197 local terms energy: -329.424879 where: bonds (distance) C4'-P energy: -63.057 bonds (distance) P-C4' energy: -66.269 flat angles C4'-P-C4' energy: -73.981 flat angles P-C4'-P energy: -43.677 tors. eta vs tors. theta energy: -82.441 Dist. restrs. and SS energy: 2.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -1126.040294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.040294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.201252 (E_RNA) where: Base-Base interactions energy: -814.566 where: short stacking energy: -340.922 Base-Backbone interact. energy: 0.435 local terms energy: -315.070302 where: bonds (distance) C4'-P energy: -59.137 bonds (distance) P-C4' energy: -57.228 flat angles C4'-P-C4' energy: -74.612 flat angles P-C4'-P energy: -32.315 tors. eta vs tors. theta energy: -91.778 Dist. restrs. and SS energy: 3.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -1087.276565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.276565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.819997 (E_RNA) where: Base-Base interactions energy: -769.023 where: short stacking energy: -306.172 Base-Backbone interact. energy: -0.526 local terms energy: -320.270549 where: bonds (distance) C4'-P energy: -66.337 bonds (distance) P-C4' energy: -61.513 flat angles C4'-P-C4' energy: -74.508 flat angles P-C4'-P energy: -41.523 tors. eta vs tors. theta energy: -76.389 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -978.432180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.432180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.431516 (E_RNA) where: Base-Base interactions energy: -702.054 where: short stacking energy: -288.757 Base-Backbone interact. energy: 2.154 local terms energy: -285.531502 where: bonds (distance) C4'-P energy: -51.737 bonds (distance) P-C4' energy: -68.046 flat angles C4'-P-C4' energy: -57.649 flat angles P-C4'-P energy: -38.852 tors. eta vs tors. theta energy: -69.248 Dist. restrs. and SS energy: 6.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -977.227772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.227772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.318080 (E_RNA) where: Base-Base interactions energy: -692.550 where: short stacking energy: -275.368 Base-Backbone interact. energy: -2.393 local terms energy: -284.375331 where: bonds (distance) C4'-P energy: -53.631 bonds (distance) P-C4' energy: -53.210 flat angles C4'-P-C4' energy: -69.347 flat angles P-C4'-P energy: -45.605 tors. eta vs tors. theta energy: -62.582 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1366.634878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.634878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.547634 (E_RNA) where: Base-Base interactions energy: -973.737 where: short stacking energy: -414.052 Base-Backbone interact. energy: -2.232 local terms energy: -393.579192 where: bonds (distance) C4'-P energy: -69.869 bonds (distance) P-C4' energy: -75.439 flat angles C4'-P-C4' energy: -86.441 flat angles P-C4'-P energy: -56.385 tors. eta vs tors. theta energy: -105.445 Dist. restrs. and SS energy: 2.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1318.045985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.045985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.353232 (E_RNA) where: Base-Base interactions energy: -934.185 where: short stacking energy: -403.610 Base-Backbone interact. energy: -1.053 local terms energy: -389.114519 where: bonds (distance) C4'-P energy: -68.437 bonds (distance) P-C4' energy: -64.139 flat angles C4'-P-C4' energy: -87.048 flat angles P-C4'-P energy: -49.602 tors. eta vs tors. theta energy: -119.889 Dist. restrs. and SS energy: 6.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -1280.560617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.560617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.256264 (E_RNA) where: Base-Base interactions energy: -889.814 where: short stacking energy: -377.783 Base-Backbone interact. energy: -1.856 local terms energy: -392.586865 where: bonds (distance) C4'-P energy: -61.467 bonds (distance) P-C4' energy: -85.478 flat angles C4'-P-C4' energy: -82.682 flat angles P-C4'-P energy: -57.162 tors. eta vs tors. theta energy: -105.799 Dist. restrs. and SS energy: 3.696 (S_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: 199 Temperature: 1.050000 Total energy: -1274.809379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.809379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.376520 (E_RNA) where: Base-Base interactions energy: -910.204 where: short stacking energy: -380.557 Base-Backbone interact. energy: -2.050 local terms energy: -369.121990 where: bonds (distance) C4'-P energy: -70.796 bonds (distance) P-C4' energy: -59.410 flat angles C4'-P-C4' energy: -75.610 flat angles P-C4'-P energy: -50.972 tors. eta vs tors. theta energy: -112.334 Dist. restrs. and SS energy: 6.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -1247.417364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.417364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.359623 (E_RNA) where: Base-Base interactions energy: -890.676 where: short stacking energy: -357.688 Base-Backbone interact. energy: -0.824 local terms energy: -357.858998 where: bonds (distance) C4'-P energy: -65.836 bonds (distance) P-C4' energy: -64.009 flat angles C4'-P-C4' energy: -81.635 flat angles P-C4'-P energy: -44.961 tors. eta vs tors. theta energy: -101.418 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -1161.170139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.170139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.206547 (E_RNA) where: Base-Base interactions energy: -811.861 where: short stacking energy: -326.023 Base-Backbone interact. energy: 1.085 local terms energy: -352.430360 where: bonds (distance) C4'-P energy: -79.573 bonds (distance) P-C4' energy: -72.626 flat angles C4'-P-C4' energy: -68.356 flat angles P-C4'-P energy: -45.986 tors. eta vs tors. theta energy: -85.890 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -1089.419892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.419892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.000322 (E_RNA) where: Base-Base interactions energy: -774.655 where: short stacking energy: -307.843 Base-Backbone interact. energy: 0.479 local terms energy: -317.824669 where: bonds (distance) C4'-P energy: -64.882 bonds (distance) P-C4' energy: -65.284 flat angles C4'-P-C4' energy: -73.151 flat angles P-C4'-P energy: -39.925 tors. eta vs tors. theta energy: -74.583 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -1092.767855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.767855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.357286 (E_RNA) where: Base-Base interactions energy: -763.276 where: short stacking energy: -315.881 Base-Backbone interact. energy: -2.536 local terms energy: -332.545745 where: bonds (distance) C4'-P energy: -63.889 bonds (distance) P-C4' energy: -78.488 flat angles C4'-P-C4' energy: -64.173 flat angles P-C4'-P energy: -43.703 tors. eta vs tors. theta energy: -82.293 Dist. restrs. and SS energy: 5.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -1003.391665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.391665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.335046 (E_RNA) where: Base-Base interactions energy: -704.765 where: short stacking energy: -282.075 Base-Backbone interact. energy: -2.072 local terms energy: -300.497945 where: bonds (distance) C4'-P energy: -70.299 bonds (distance) P-C4' energy: -59.399 flat angles C4'-P-C4' energy: -72.712 flat angles P-C4'-P energy: -35.272 tors. eta vs tors. theta energy: -62.816 Dist. restrs. and SS energy: 3.943 (S_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: 199 Temperature: 1.350000 Total energy: -957.168314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.168314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.914004 (E_RNA) where: Base-Base interactions energy: -676.648 where: short stacking energy: -260.740 Base-Backbone interact. energy: -1.496 local terms energy: -283.769477 where: bonds (distance) C4'-P energy: -53.523 bonds (distance) P-C4' energy: -65.952 flat angles C4'-P-C4' energy: -67.196 flat angles P-C4'-P energy: -38.407 tors. eta vs tors. theta energy: -58.692 Dist. restrs. and SS energy: 4.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1364.703392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.703392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.636078 (E_RNA) where: Base-Base interactions energy: -971.277 where: short stacking energy: -397.832 Base-Backbone interact. energy: 1.868 local terms energy: -397.226497 where: bonds (distance) C4'-P energy: -72.454 bonds (distance) P-C4' energy: -77.643 flat angles C4'-P-C4' energy: -83.536 flat angles P-C4'-P energy: -56.941 tors. eta vs tors. theta energy: -106.653 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1342.929017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.929017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.400068 (E_RNA) where: Base-Base interactions energy: -936.618 where: short stacking energy: -391.308 Base-Backbone interact. energy: -2.242 local terms energy: -410.540113 where: bonds (distance) C4'-P energy: -78.719 bonds (distance) P-C4' energy: -75.782 flat angles C4'-P-C4' energy: -82.938 flat angles P-C4'-P energy: -62.436 tors. eta vs tors. theta energy: -110.666 Dist. restrs. and SS energy: 6.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -1311.481793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.481793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.400563 (E_RNA) where: Base-Base interactions energy: -932.091 where: short stacking energy: -382.474 Base-Backbone interact. energy: -3.186 local terms energy: -378.123780 where: bonds (distance) C4'-P energy: -66.648 bonds (distance) P-C4' energy: -75.802 flat angles C4'-P-C4' energy: -74.779 flat angles P-C4'-P energy: -57.579 tors. eta vs tors. theta energy: -103.316 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -1285.457415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.457415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.046836 (E_RNA) where: Base-Base interactions energy: -917.147 where: short stacking energy: -364.388 Base-Backbone interact. energy: -0.067 local terms energy: -372.833097 where: bonds (distance) C4'-P energy: -66.586 bonds (distance) P-C4' energy: -78.041 flat angles C4'-P-C4' energy: -74.875 flat angles P-C4'-P energy: -53.107 tors. eta vs tors. theta energy: -100.224 Dist. restrs. and SS energy: 4.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -1151.797987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.797987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.592689 (E_RNA) where: Base-Base interactions energy: -809.178 where: short stacking energy: -337.438 Base-Backbone interact. energy: -0.386 local terms energy: -344.028662 where: bonds (distance) C4'-P energy: -69.018 bonds (distance) P-C4' energy: -68.442 flat angles C4'-P-C4' energy: -68.263 flat angles P-C4'-P energy: -51.592 tors. eta vs tors. theta energy: -86.713 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -1181.864926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.864926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.100754 (E_RNA) where: Base-Base interactions energy: -832.439 where: short stacking energy: -329.067 Base-Backbone interact. energy: 1.344 local terms energy: -354.005847 where: bonds (distance) C4'-P energy: -65.419 bonds (distance) P-C4' energy: -70.504 flat angles C4'-P-C4' energy: -74.535 flat angles P-C4'-P energy: -45.070 tors. eta vs tors. theta energy: -98.480 Dist. restrs. and SS energy: 3.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -1083.032013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.032013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.617994 (E_RNA) where: Base-Base interactions energy: -757.765 where: short stacking energy: -296.134 Base-Backbone interact. energy: -0.572 local terms energy: -328.281332 where: bonds (distance) C4'-P energy: -61.679 bonds (distance) P-C4' energy: -73.213 flat angles C4'-P-C4' energy: -67.696 flat angles P-C4'-P energy: -45.238 tors. eta vs tors. theta energy: -80.455 Dist. restrs. and SS energy: 3.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -1075.040475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.040475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.900544 (E_RNA) where: Base-Base interactions energy: -765.587 where: short stacking energy: -306.324 Base-Backbone interact. energy: -2.054 local terms energy: -308.259203 where: bonds (distance) C4'-P energy: -52.614 bonds (distance) P-C4' energy: -54.492 flat angles C4'-P-C4' energy: -69.085 flat angles P-C4'-P energy: -47.158 tors. eta vs tors. theta energy: -84.910 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -987.653490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.653490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.496069 (E_RNA) where: Base-Base interactions energy: -679.576 where: short stacking energy: -270.148 Base-Backbone interact. energy: 4.223 local terms energy: -317.142433 where: bonds (distance) C4'-P energy: -49.959 bonds (distance) P-C4' energy: -70.492 flat angles C4'-P-C4' energy: -77.564 flat angles P-C4'-P energy: -51.676 tors. eta vs tors. theta energy: -67.452 Dist. restrs. and SS energy: 4.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -985.465237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.465237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.049533 (E_RNA) where: Base-Base interactions energy: -694.796 where: short stacking energy: -286.977 Base-Backbone interact. energy: -0.107 local terms energy: -293.146650 where: bonds (distance) C4'-P energy: -58.510 bonds (distance) P-C4' energy: -60.606 flat angles C4'-P-C4' energy: -70.160 flat angles P-C4'-P energy: -35.223 tors. eta vs tors. theta energy: -68.648 Dist. restrs. and SS energy: 2.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1374.057369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.057369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.486172 (E_RNA) where: Base-Base interactions energy: -959.753 where: short stacking energy: -383.544 Base-Backbone interact. energy: -1.379 local terms energy: -415.353929 where: bonds (distance) C4'-P energy: -77.332 bonds (distance) P-C4' energy: -84.148 flat angles C4'-P-C4' energy: -89.177 flat angles P-C4'-P energy: -54.992 tors. eta vs tors. theta energy: -109.705 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1321.299894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.299894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.046917 (E_RNA) where: Base-Base interactions energy: -931.896 where: short stacking energy: -389.594 Base-Backbone interact. energy: 0.127 local terms energy: -390.277928 where: bonds (distance) C4'-P energy: -67.015 bonds (distance) P-C4' energy: -74.484 flat angles C4'-P-C4' energy: -85.108 flat angles P-C4'-P energy: -56.247 tors. eta vs tors. theta energy: -107.425 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -1267.628408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.628408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.762389 (E_RNA) where: Base-Base interactions energy: -878.719 where: short stacking energy: -363.597 Base-Backbone interact. energy: -1.342 local terms energy: -394.701734 where: bonds (distance) C4'-P energy: -76.555 bonds (distance) P-C4' energy: -80.037 flat angles C4'-P-C4' energy: -79.321 flat angles P-C4'-P energy: -57.610 tors. eta vs tors. theta energy: -101.178 Dist. restrs. and SS energy: 7.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -1264.909870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.909870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.949491 (E_RNA) where: Base-Base interactions energy: -889.566 where: short stacking energy: -379.112 Base-Backbone interact. energy: -0.046 local terms energy: -379.337652 where: bonds (distance) C4'-P energy: -72.202 bonds (distance) P-C4' energy: -66.922 flat angles C4'-P-C4' energy: -85.454 flat angles P-C4'-P energy: -51.919 tors. eta vs tors. theta energy: -102.842 Dist. restrs. and SS energy: 4.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -1184.092854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.092854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.529229 (E_RNA) where: Base-Base interactions energy: -831.657 where: short stacking energy: -339.064 Base-Backbone interact. energy: 3.772 local terms energy: -357.643989 where: bonds (distance) C4'-P energy: -73.143 bonds (distance) P-C4' energy: -74.445 flat angles C4'-P-C4' energy: -77.352 flat angles P-C4'-P energy: -51.129 tors. eta vs tors. theta energy: -81.575 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -1188.703209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.703209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.598603 (E_RNA) where: Base-Base interactions energy: -852.165 where: short stacking energy: -356.476 Base-Backbone interact. energy: 0.920 local terms energy: -339.353662 where: bonds (distance) C4'-P energy: -65.906 bonds (distance) P-C4' energy: -62.074 flat angles C4'-P-C4' energy: -71.216 flat angles P-C4'-P energy: -45.843 tors. eta vs tors. theta energy: -94.314 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -1084.113575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.113575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.707426 (E_RNA) where: Base-Base interactions energy: -754.317 where: short stacking energy: -313.389 Base-Backbone interact. energy: -0.541 local terms energy: -331.849498 where: bonds (distance) C4'-P energy: -67.788 bonds (distance) P-C4' energy: -54.771 flat angles C4'-P-C4' energy: -79.228 flat angles P-C4'-P energy: -44.224 tors. eta vs tors. theta energy: -85.839 Dist. restrs. and SS energy: 2.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -1038.470962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.470962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.361064 (E_RNA) where: Base-Base interactions energy: -724.212 where: short stacking energy: -289.712 Base-Backbone interact. energy: -2.025 local terms energy: -315.124042 where: bonds (distance) C4'-P energy: -44.092 bonds (distance) P-C4' energy: -72.670 flat angles C4'-P-C4' energy: -74.492 flat angles P-C4'-P energy: -51.016 tors. eta vs tors. theta energy: -72.854 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -1026.734677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.734677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.166661 (E_RNA) where: Base-Base interactions energy: -732.589 where: short stacking energy: -301.671 Base-Backbone interact. energy: 2.391 local terms energy: -303.968904 where: bonds (distance) C4'-P energy: -45.880 bonds (distance) P-C4' energy: -74.663 flat angles C4'-P-C4' energy: -70.742 flat angles P-C4'-P energy: -42.203 tors. eta vs tors. theta energy: -70.481 Dist. restrs. and SS energy: 7.432 (S_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: 201 Temperature: 1.350000 Total energy: -946.976648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.976648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.299320 (E_RNA) where: Base-Base interactions energy: -651.723 where: short stacking energy: -258.081 Base-Backbone interact. energy: -1.052 local terms energy: -298.524294 where: bonds (distance) C4'-P energy: -60.712 bonds (distance) P-C4' energy: -69.062 flat angles C4'-P-C4' energy: -70.708 flat angles P-C4'-P energy: -37.232 tors. eta vs tors. theta energy: -60.810 Dist. restrs. and SS energy: 4.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1355.576991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.576991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.558369 (E_RNA) where: Base-Base interactions energy: -956.520 where: short stacking energy: -386.795 Base-Backbone interact. energy: -1.549 local terms energy: -399.489500 where: bonds (distance) C4'-P energy: -69.126 bonds (distance) P-C4' energy: -79.308 flat angles C4'-P-C4' energy: -85.524 flat angles P-C4'-P energy: -63.211 tors. eta vs tors. theta energy: -102.320 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1330.553777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.553777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.871655 (E_RNA) where: Base-Base interactions energy: -933.587 where: short stacking energy: -389.985 Base-Backbone interact. energy: -2.316 local terms energy: -395.968997 where: bonds (distance) C4'-P energy: -67.658 bonds (distance) P-C4' energy: -77.412 flat angles C4'-P-C4' energy: -84.982 flat angles P-C4'-P energy: -56.341 tors. eta vs tors. theta energy: -109.575 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -1279.046891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.046891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.411431 (E_RNA) where: Base-Base interactions energy: -906.106 where: short stacking energy: -392.514 Base-Backbone interact. energy: -0.331 local terms energy: -376.974943 where: bonds (distance) C4'-P energy: -70.349 bonds (distance) P-C4' energy: -68.785 flat angles C4'-P-C4' energy: -81.371 flat angles P-C4'-P energy: -51.289 tors. eta vs tors. theta energy: -105.181 Dist. restrs. and SS energy: 4.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -1248.084807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.084807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.921293 (E_RNA) where: Base-Base interactions energy: -871.333 where: short stacking energy: -364.838 Base-Backbone interact. energy: -1.150 local terms energy: -381.437866 where: bonds (distance) C4'-P energy: -67.785 bonds (distance) P-C4' energy: -75.128 flat angles C4'-P-C4' energy: -78.333 flat angles P-C4'-P energy: -53.770 tors. eta vs tors. theta energy: -106.422 Dist. restrs. and SS energy: 5.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -1243.921186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.921186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.270072 (E_RNA) where: Base-Base interactions energy: -900.702 where: short stacking energy: -381.374 Base-Backbone interact. energy: -0.680 local terms energy: -343.887491 where: bonds (distance) C4'-P energy: -53.646 bonds (distance) P-C4' energy: -62.098 flat angles C4'-P-C4' energy: -78.385 flat angles P-C4'-P energy: -48.512 tors. eta vs tors. theta energy: -101.247 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -1139.304995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.304995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.418781 (E_RNA) where: Base-Base interactions energy: -807.596 where: short stacking energy: -321.127 Base-Backbone interact. energy: -0.610 local terms energy: -332.212594 where: bonds (distance) C4'-P energy: -62.982 bonds (distance) P-C4' energy: -75.117 flat angles C4'-P-C4' energy: -71.794 flat angles P-C4'-P energy: -47.328 tors. eta vs tors. theta energy: -74.992 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -1063.159088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.159088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.679654 (E_RNA) where: Base-Base interactions energy: -742.590 where: short stacking energy: -298.789 Base-Backbone interact. energy: 0.012 local terms energy: -323.102330 where: bonds (distance) C4'-P energy: -56.936 bonds (distance) P-C4' energy: -78.412 flat angles C4'-P-C4' energy: -74.467 flat angles P-C4'-P energy: -39.343 tors. eta vs tors. theta energy: -73.945 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -1034.499725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.499725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.252788 (E_RNA) where: Base-Base interactions energy: -725.680 where: short stacking energy: -306.732 Base-Backbone interact. energy: 0.513 local terms energy: -312.086347 where: bonds (distance) C4'-P energy: -62.516 bonds (distance) P-C4' energy: -62.178 flat angles C4'-P-C4' energy: -62.203 flat angles P-C4'-P energy: -45.809 tors. eta vs tors. theta energy: -79.380 Dist. restrs. and SS energy: 2.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -1015.829992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.829992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.846326 (E_RNA) where: Base-Base interactions energy: -712.585 where: short stacking energy: -269.322 Base-Backbone interact. energy: -3.280 local terms energy: -303.981753 where: bonds (distance) C4'-P energy: -59.211 bonds (distance) P-C4' energy: -51.316 flat angles C4'-P-C4' energy: -65.871 flat angles P-C4'-P energy: -50.329 tors. eta vs tors. theta energy: -77.255 Dist. restrs. and SS energy: 4.016 (S_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: 202 Temperature: 1.350000 Total energy: -941.332338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.332338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.279554 (E_RNA) where: Base-Base interactions energy: -664.071 where: short stacking energy: -267.387 Base-Backbone interact. energy: -1.305 local terms energy: -282.903297 where: bonds (distance) C4'-P energy: -58.229 bonds (distance) P-C4' energy: -69.495 flat angles C4'-P-C4' energy: -57.556 flat angles P-C4'-P energy: -36.358 tors. eta vs tors. theta energy: -61.266 Dist. restrs. and SS energy: 6.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1364.422827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.422827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.776016 (E_RNA) where: Base-Base interactions energy: -991.013 where: short stacking energy: -402.858 Base-Backbone interact. energy: -0.931 local terms energy: -375.831400 where: bonds (distance) C4'-P energy: -69.951 bonds (distance) P-C4' energy: -75.979 flat angles C4'-P-C4' energy: -75.430 flat angles P-C4'-P energy: -48.736 tors. eta vs tors. theta energy: -105.736 Dist. restrs. and SS energy: 3.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1354.085045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.085045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.085941 (E_RNA) where: Base-Base interactions energy: -951.793 where: short stacking energy: -385.948 Base-Backbone interact. energy: -1.841 local terms energy: -401.450988 where: bonds (distance) C4'-P energy: -76.356 bonds (distance) P-C4' energy: -77.740 flat angles C4'-P-C4' energy: -82.966 flat angles P-C4'-P energy: -53.265 tors. eta vs tors. theta energy: -111.123 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -1277.858384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.858384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.310400 (E_RNA) where: Base-Base interactions energy: -888.330 where: short stacking energy: -378.773 Base-Backbone interact. energy: -1.285 local terms energy: -391.695360 where: bonds (distance) C4'-P energy: -72.325 bonds (distance) P-C4' energy: -80.695 flat angles C4'-P-C4' energy: -83.125 flat angles P-C4'-P energy: -52.467 tors. eta vs tors. theta energy: -103.083 Dist. restrs. and SS energy: 3.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -1259.338044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.338044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.495855 (E_RNA) where: Base-Base interactions energy: -881.857 where: short stacking energy: -379.968 Base-Backbone interact. energy: 6.779 local terms energy: -391.417576 where: bonds (distance) C4'-P energy: -75.391 bonds (distance) P-C4' energy: -72.599 flat angles C4'-P-C4' energy: -78.792 flat angles P-C4'-P energy: -55.805 tors. eta vs tors. theta energy: -108.830 Dist. restrs. and SS energy: 7.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -1243.904077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.904077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.052515 (E_RNA) where: Base-Base interactions energy: -884.686 where: short stacking energy: -378.376 Base-Backbone interact. energy: -0.205 local terms energy: -361.161904 where: bonds (distance) C4'-P energy: -60.955 bonds (distance) P-C4' energy: -76.332 flat angles C4'-P-C4' energy: -80.924 flat angles P-C4'-P energy: -41.264 tors. eta vs tors. theta energy: -101.686 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -1108.685467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.685467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.226237 (E_RNA) where: Base-Base interactions energy: -778.010 where: short stacking energy: -307.544 Base-Backbone interact. energy: -0.688 local terms energy: -331.527946 where: bonds (distance) C4'-P energy: -62.967 bonds (distance) P-C4' energy: -61.040 flat angles C4'-P-C4' energy: -83.780 flat angles P-C4'-P energy: -51.805 tors. eta vs tors. theta energy: -71.936 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -1090.496873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.496873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.812656 (E_RNA) where: Base-Base interactions energy: -764.629 where: short stacking energy: -307.273 Base-Backbone interact. energy: 1.008 local terms energy: -330.191705 where: bonds (distance) C4'-P energy: -60.768 bonds (distance) P-C4' energy: -66.222 flat angles C4'-P-C4' energy: -67.915 flat angles P-C4'-P energy: -56.157 tors. eta vs tors. theta energy: -79.131 Dist. restrs. and SS energy: 3.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -1026.711359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.711359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.238745 (E_RNA) where: Base-Base interactions energy: -709.755 where: short stacking energy: -293.823 Base-Backbone interact. energy: -1.511 local terms energy: -319.973368 where: bonds (distance) C4'-P energy: -69.830 bonds (distance) P-C4' energy: -68.604 flat angles C4'-P-C4' energy: -70.794 flat angles P-C4'-P energy: -41.811 tors. eta vs tors. theta energy: -68.934 Dist. restrs. and SS energy: 4.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -1036.112310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.112310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.943265 (E_RNA) where: Base-Base interactions energy: -739.995 where: short stacking energy: -298.265 Base-Backbone interact. energy: 2.105 local terms energy: -300.052977 where: bonds (distance) C4'-P energy: -63.008 bonds (distance) P-C4' energy: -62.920 flat angles C4'-P-C4' energy: -66.551 flat angles P-C4'-P energy: -31.654 tors. eta vs tors. theta energy: -75.921 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -969.552939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.552939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.858336 (E_RNA) where: Base-Base interactions energy: -676.319 where: short stacking energy: -284.328 Base-Backbone interact. energy: 1.240 local terms energy: -300.778548 where: bonds (distance) C4'-P energy: -70.488 bonds (distance) P-C4' energy: -53.512 flat angles C4'-P-C4' energy: -55.496 flat angles P-C4'-P energy: -49.730 tors. eta vs tors. theta energy: -71.552 Dist. restrs. and SS energy: 6.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1372.314455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.314455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.698583 (E_RNA) where: Base-Base interactions energy: -986.216 where: short stacking energy: -404.946 Base-Backbone interact. energy: -1.737 local terms energy: -386.745429 where: bonds (distance) C4'-P energy: -74.534 bonds (distance) P-C4' energy: -63.515 flat angles C4'-P-C4' energy: -87.368 flat angles P-C4'-P energy: -57.858 tors. eta vs tors. theta energy: -103.471 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1329.442995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.442995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.781408 (E_RNA) where: Base-Base interactions energy: -945.939 where: short stacking energy: -376.780 Base-Backbone interact. energy: -1.098 local terms energy: -383.745137 where: bonds (distance) C4'-P energy: -72.467 bonds (distance) P-C4' energy: -76.763 flat angles C4'-P-C4' energy: -76.836 flat angles P-C4'-P energy: -47.716 tors. eta vs tors. theta energy: -109.964 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -1281.798487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.798487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.309169 (E_RNA) where: Base-Base interactions energy: -897.839 where: short stacking energy: -370.760 Base-Backbone interact. energy: 0.459 local terms energy: -389.928781 where: bonds (distance) C4'-P energy: -66.753 bonds (distance) P-C4' energy: -80.333 flat angles C4'-P-C4' energy: -77.704 flat angles P-C4'-P energy: -57.963 tors. eta vs tors. theta energy: -107.177 Dist. restrs. and SS energy: 5.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -1234.538587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.538587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.101215 (E_RNA) where: Base-Base interactions energy: -862.947 where: short stacking energy: -367.505 Base-Backbone interact. energy: -2.141 local terms energy: -374.013743 where: bonds (distance) C4'-P energy: -66.947 bonds (distance) P-C4' energy: -72.924 flat angles C4'-P-C4' energy: -85.371 flat angles P-C4'-P energy: -48.401 tors. eta vs tors. theta energy: -100.371 Dist. restrs. and SS energy: 4.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -1247.335415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.335415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.386613 (E_RNA) where: Base-Base interactions energy: -893.851 where: short stacking energy: -366.798 Base-Backbone interact. energy: 2.967 local terms energy: -357.502366 where: bonds (distance) C4'-P energy: -63.380 bonds (distance) P-C4' energy: -68.227 flat angles C4'-P-C4' energy: -78.555 flat angles P-C4'-P energy: -44.289 tors. eta vs tors. theta energy: -103.052 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -1128.341635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.341635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.748171 (E_RNA) where: Base-Base interactions energy: -798.864 where: short stacking energy: -317.044 Base-Backbone interact. energy: -0.372 local terms energy: -330.511970 where: bonds (distance) C4'-P energy: -59.459 bonds (distance) P-C4' energy: -72.288 flat angles C4'-P-C4' energy: -72.669 flat angles P-C4'-P energy: -39.369 tors. eta vs tors. theta energy: -86.727 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -1074.397543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.397543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.960851 (E_RNA) where: Base-Base interactions energy: -767.695 where: short stacking energy: -323.870 Base-Backbone interact. energy: 0.536 local terms energy: -312.802160 where: bonds (distance) C4'-P energy: -60.711 bonds (distance) P-C4' energy: -73.125 flat angles C4'-P-C4' energy: -62.391 flat angles P-C4'-P energy: -35.917 tors. eta vs tors. theta energy: -80.658 Dist. restrs. and SS energy: 5.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -1055.006345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.006345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.376730 (E_RNA) where: Base-Base interactions energy: -755.515 where: short stacking energy: -302.951 Base-Backbone interact. energy: -0.943 local terms energy: -301.918403 where: bonds (distance) C4'-P energy: -73.237 bonds (distance) P-C4' energy: -52.423 flat angles C4'-P-C4' energy: -64.778 flat angles P-C4'-P energy: -46.247 tors. eta vs tors. theta energy: -65.234 Dist. restrs. and SS energy: 3.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -1055.143255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.143255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.878092 (E_RNA) where: Base-Base interactions energy: -764.398 where: short stacking energy: -306.390 Base-Backbone interact. energy: 0.410 local terms energy: -293.889955 where: bonds (distance) C4'-P energy: -53.953 bonds (distance) P-C4' energy: -60.708 flat angles C4'-P-C4' energy: -66.512 flat angles P-C4'-P energy: -40.469 tors. eta vs tors. theta energy: -72.248 Dist. restrs. and SS energy: 2.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -961.838141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.838141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.739599 (E_RNA) where: Base-Base interactions energy: -691.290 where: short stacking energy: -272.280 Base-Backbone interact. energy: -0.085 local terms energy: -272.363899 where: bonds (distance) C4'-P energy: -59.956 bonds (distance) P-C4' energy: -59.093 flat angles C4'-P-C4' energy: -57.919 flat angles P-C4'-P energy: -29.539 tors. eta vs tors. theta energy: -65.857 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1380.100155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.100155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.385307 (E_RNA) where: Base-Base interactions energy: -988.058 where: short stacking energy: -393.273 Base-Backbone interact. energy: 0.433 local terms energy: -394.760244 where: bonds (distance) C4'-P energy: -73.193 bonds (distance) P-C4' energy: -77.638 flat angles C4'-P-C4' energy: -87.925 flat angles P-C4'-P energy: -48.708 tors. eta vs tors. theta energy: -107.295 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1361.151232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.151232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.807799 (E_RNA) where: Base-Base interactions energy: -962.853 where: short stacking energy: -395.501 Base-Backbone interact. energy: 1.102 local terms energy: -400.057241 where: bonds (distance) C4'-P energy: -76.475 bonds (distance) P-C4' energy: -72.062 flat angles C4'-P-C4' energy: -86.815 flat angles P-C4'-P energy: -54.178 tors. eta vs tors. theta energy: -110.527 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -1283.090336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.090336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.667152 (E_RNA) where: Base-Base interactions energy: -919.930 where: short stacking energy: -376.945 Base-Backbone interact. energy: -1.664 local terms energy: -370.072669 where: bonds (distance) C4'-P energy: -65.660 bonds (distance) P-C4' energy: -69.936 flat angles C4'-P-C4' energy: -80.078 flat angles P-C4'-P energy: -46.792 tors. eta vs tors. theta energy: -107.607 Dist. restrs. and SS energy: 8.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -1270.643924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.643924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.894125 (E_RNA) where: Base-Base interactions energy: -908.390 where: short stacking energy: -366.271 Base-Backbone interact. energy: -0.786 local terms energy: -362.717470 where: bonds (distance) C4'-P energy: -63.755 bonds (distance) P-C4' energy: -80.352 flat angles C4'-P-C4' energy: -75.988 flat angles P-C4'-P energy: -40.550 tors. eta vs tors. theta energy: -102.072 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -1208.544982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.544982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.597640 (E_RNA) where: Base-Base interactions energy: -868.039 where: short stacking energy: -366.593 Base-Backbone interact. energy: -1.487 local terms energy: -344.071628 where: bonds (distance) C4'-P energy: -58.729 bonds (distance) P-C4' energy: -72.365 flat angles C4'-P-C4' energy: -74.888 flat angles P-C4'-P energy: -43.113 tors. eta vs tors. theta energy: -94.976 Dist. restrs. and SS energy: 5.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -1117.784562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.784562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.514833 (E_RNA) where: Base-Base interactions energy: -779.546 where: short stacking energy: -313.587 Base-Backbone interact. energy: -0.167 local terms energy: -343.801443 where: bonds (distance) C4'-P energy: -73.039 bonds (distance) P-C4' energy: -58.941 flat angles C4'-P-C4' energy: -69.836 flat angles P-C4'-P energy: -63.043 tors. eta vs tors. theta energy: -78.943 Dist. restrs. and SS energy: 5.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -1072.625009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.625009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.597347 (E_RNA) where: Base-Base interactions energy: -750.259 where: short stacking energy: -314.081 Base-Backbone interact. energy: -1.012 local terms energy: -323.326704 where: bonds (distance) C4'-P energy: -61.041 bonds (distance) P-C4' energy: -70.414 flat angles C4'-P-C4' energy: -75.487 flat angles P-C4'-P energy: -33.363 tors. eta vs tors. theta energy: -83.022 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -1024.691180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.691180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.242221 (E_RNA) where: Base-Base interactions energy: -713.736 where: short stacking energy: -295.246 Base-Backbone interact. energy: -2.119 local terms energy: -314.388149 where: bonds (distance) C4'-P energy: -57.160 bonds (distance) P-C4' energy: -62.600 flat angles C4'-P-C4' energy: -69.750 flat angles P-C4'-P energy: -49.075 tors. eta vs tors. theta energy: -75.803 Dist. restrs. and SS energy: 5.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -1033.186851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.186851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.977686 (E_RNA) where: Base-Base interactions energy: -733.360 where: short stacking energy: -283.929 Base-Backbone interact. energy: 1.779 local terms energy: -302.397064 where: bonds (distance) C4'-P energy: -70.191 bonds (distance) P-C4' energy: -53.400 flat angles C4'-P-C4' energy: -62.497 flat angles P-C4'-P energy: -45.146 tors. eta vs tors. theta energy: -71.163 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -978.521069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.521069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.409436 (E_RNA) where: Base-Base interactions energy: -676.299 where: short stacking energy: -274.841 Base-Backbone interact. energy: -2.117 local terms energy: -301.993719 where: bonds (distance) C4'-P energy: -54.099 bonds (distance) P-C4' energy: -67.282 flat angles C4'-P-C4' energy: -69.670 flat angles P-C4'-P energy: -46.651 tors. eta vs tors. theta energy: -64.291 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1359.646153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.646153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.098785 (E_RNA) where: Base-Base interactions energy: -961.742 where: short stacking energy: -397.135 Base-Backbone interact. energy: -0.734 local terms energy: -399.622630 where: bonds (distance) C4'-P energy: -74.399 bonds (distance) P-C4' energy: -74.348 flat angles C4'-P-C4' energy: -86.433 flat angles P-C4'-P energy: -58.493 tors. eta vs tors. theta energy: -105.949 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1332.067717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.067717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.495602 (E_RNA) where: Base-Base interactions energy: -934.811 where: short stacking energy: -387.088 Base-Backbone interact. energy: -0.691 local terms energy: -398.992633 where: bonds (distance) C4'-P energy: -72.277 bonds (distance) P-C4' energy: -77.711 flat angles C4'-P-C4' energy: -85.250 flat angles P-C4'-P energy: -52.951 tors. eta vs tors. theta energy: -110.805 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -1274.335128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.335128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.383330 (E_RNA) where: Base-Base interactions energy: -909.690 where: short stacking energy: -385.768 Base-Backbone interact. energy: -1.800 local terms energy: -363.893001 where: bonds (distance) C4'-P energy: -58.048 bonds (distance) P-C4' energy: -78.582 flat angles C4'-P-C4' energy: -79.464 flat angles P-C4'-P energy: -51.407 tors. eta vs tors. theta energy: -96.392 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -1254.796010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.796010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.384055 (E_RNA) where: Base-Base interactions energy: -883.002 where: short stacking energy: -361.097 Base-Backbone interact. energy: -1.773 local terms energy: -377.608792 where: bonds (distance) C4'-P energy: -72.938 bonds (distance) P-C4' energy: -68.761 flat angles C4'-P-C4' energy: -75.651 flat angles P-C4'-P energy: -51.774 tors. eta vs tors. theta energy: -108.484 Dist. restrs. and SS energy: 7.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -1179.310554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.310554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.175988 (E_RNA) where: Base-Base interactions energy: -834.142 where: short stacking energy: -339.170 Base-Backbone interact. energy: -1.165 local terms energy: -350.869573 where: bonds (distance) C4'-P energy: -73.501 bonds (distance) P-C4' energy: -67.768 flat angles C4'-P-C4' energy: -80.483 flat angles P-C4'-P energy: -43.739 tors. eta vs tors. theta energy: -85.378 Dist. restrs. and SS energy: 6.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -1127.836819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.836819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.785599 (E_RNA) where: Base-Base interactions energy: -812.561 where: short stacking energy: -314.909 Base-Backbone interact. energy: -0.918 local terms energy: -316.307033 where: bonds (distance) C4'-P energy: -53.439 bonds (distance) P-C4' energy: -71.853 flat angles C4'-P-C4' energy: -69.432 flat angles P-C4'-P energy: -37.635 tors. eta vs tors. theta energy: -83.947 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -1064.613440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.613440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.180175 (E_RNA) where: Base-Base interactions energy: -752.265 where: short stacking energy: -297.719 Base-Backbone interact. energy: 1.297 local terms energy: -315.212379 where: bonds (distance) C4'-P energy: -64.983 bonds (distance) P-C4' energy: -58.911 flat angles C4'-P-C4' energy: -76.245 flat angles P-C4'-P energy: -38.442 tors. eta vs tors. theta energy: -76.631 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -1054.874238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.874238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.755759 (E_RNA) where: Base-Base interactions energy: -747.019 where: short stacking energy: -308.941 Base-Backbone interact. energy: 0.009 local terms energy: -309.746463 where: bonds (distance) C4'-P energy: -55.652 bonds (distance) P-C4' energy: -69.106 flat angles C4'-P-C4' energy: -72.805 flat angles P-C4'-P energy: -33.835 tors. eta vs tors. theta energy: -78.347 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -1029.074311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.074311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.549813 (E_RNA) where: Base-Base interactions energy: -712.548 where: short stacking energy: -285.070 Base-Backbone interact. energy: -1.175 local terms energy: -316.826627 where: bonds (distance) C4'-P energy: -59.716 bonds (distance) P-C4' energy: -69.415 flat angles C4'-P-C4' energy: -70.568 flat angles P-C4'-P energy: -47.244 tors. eta vs tors. theta energy: -69.883 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -972.925488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.925488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.808936 (E_RNA) where: Base-Base interactions energy: -686.222 where: short stacking energy: -260.289 Base-Backbone interact. energy: -0.272 local terms energy: -290.314362 where: bonds (distance) C4'-P energy: -50.435 bonds (distance) P-C4' energy: -53.907 flat angles C4'-P-C4' energy: -73.197 flat angles P-C4'-P energy: -50.399 tors. eta vs tors. theta energy: -62.377 Dist. restrs. and SS energy: 3.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1376.485457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.485457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.725850 (E_RNA) where: Base-Base interactions energy: -995.315 where: short stacking energy: -398.855 Base-Backbone interact. energy: 2.395 local terms energy: -385.806735 where: bonds (distance) C4'-P energy: -74.999 bonds (distance) P-C4' energy: -77.927 flat angles C4'-P-C4' energy: -82.686 flat angles P-C4'-P energy: -48.969 tors. eta vs tors. theta energy: -101.226 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1334.642262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.642262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.696111 (E_RNA) where: Base-Base interactions energy: -955.538 where: short stacking energy: -397.903 Base-Backbone interact. energy: -1.627 local terms energy: -379.531361 where: bonds (distance) C4'-P energy: -64.537 bonds (distance) P-C4' energy: -70.698 flat angles C4'-P-C4' energy: -80.698 flat angles P-C4'-P energy: -55.441 tors. eta vs tors. theta energy: -108.158 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -1285.856966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.856966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.294048 (E_RNA) where: Base-Base interactions energy: -913.374 where: short stacking energy: -381.753 Base-Backbone interact. energy: 0.201 local terms energy: -375.121505 where: bonds (distance) C4'-P energy: -67.938 bonds (distance) P-C4' energy: -69.637 flat angles C4'-P-C4' energy: -92.453 flat angles P-C4'-P energy: -46.599 tors. eta vs tors. theta energy: -98.493 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -1238.134168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.134168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.331388 (E_RNA) where: Base-Base interactions energy: -878.135 where: short stacking energy: -365.686 Base-Backbone interact. energy: -1.669 local terms energy: -366.526817 where: bonds (distance) C4'-P energy: -59.457 bonds (distance) P-C4' energy: -70.262 flat angles C4'-P-C4' energy: -81.621 flat angles P-C4'-P energy: -47.715 tors. eta vs tors. theta energy: -107.472 Dist. restrs. and SS energy: 8.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -1197.766368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.766368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.516784 (E_RNA) where: Base-Base interactions energy: -850.371 where: short stacking energy: -354.786 Base-Backbone interact. energy: -1.928 local terms energy: -347.217850 where: bonds (distance) C4'-P energy: -63.984 bonds (distance) P-C4' energy: -64.135 flat angles C4'-P-C4' energy: -79.339 flat angles P-C4'-P energy: -40.448 tors. eta vs tors. theta energy: -99.312 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -1122.466272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.466272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.153363 (E_RNA) where: Base-Base interactions energy: -776.203 where: short stacking energy: -317.420 Base-Backbone interact. energy: -0.073 local terms energy: -348.877162 where: bonds (distance) C4'-P energy: -61.393 bonds (distance) P-C4' energy: -76.638 flat angles C4'-P-C4' energy: -68.016 flat angles P-C4'-P energy: -58.638 tors. eta vs tors. theta energy: -84.192 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -1076.066869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.066869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.490261 (E_RNA) where: Base-Base interactions energy: -759.554 where: short stacking energy: -319.061 Base-Backbone interact. energy: -1.609 local terms energy: -317.327447 where: bonds (distance) C4'-P energy: -54.155 bonds (distance) P-C4' energy: -75.796 flat angles C4'-P-C4' energy: -70.186 flat angles P-C4'-P energy: -35.086 tors. eta vs tors. theta energy: -82.105 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -1089.996408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.996408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.247054 (E_RNA) where: Base-Base interactions energy: -770.510 where: short stacking energy: -291.913 Base-Backbone interact. energy: -0.541 local terms energy: -320.195353 where: bonds (distance) C4'-P energy: -59.423 bonds (distance) P-C4' energy: -66.168 flat angles C4'-P-C4' energy: -72.091 flat angles P-C4'-P energy: -49.642 tors. eta vs tors. theta energy: -72.872 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -989.029826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.029826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.435167 (E_RNA) where: Base-Base interactions energy: -698.421 where: short stacking energy: -276.417 Base-Backbone interact. energy: -1.135 local terms energy: -290.879257 where: bonds (distance) C4'-P energy: -57.173 bonds (distance) P-C4' energy: -61.063 flat angles C4'-P-C4' energy: -64.018 flat angles P-C4'-P energy: -45.514 tors. eta vs tors. theta energy: -63.111 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -926.272618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.272618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.347938 (E_RNA) where: Base-Base interactions energy: -678.101 where: short stacking energy: -273.233 Base-Backbone interact. energy: -0.791 local terms energy: -255.455959 where: bonds (distance) C4'-P energy: -45.149 bonds (distance) P-C4' energy: -56.171 flat angles C4'-P-C4' energy: -55.789 flat angles P-C4'-P energy: -37.638 tors. eta vs tors. theta energy: -60.708 Dist. restrs. and SS energy: 8.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1350.626057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.626057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.760247 (E_RNA) where: Base-Base interactions energy: -966.075 where: short stacking energy: -377.857 Base-Backbone interact. energy: 3.547 local terms energy: -390.232376 where: bonds (distance) C4'-P energy: -75.949 bonds (distance) P-C4' energy: -68.701 flat angles C4'-P-C4' energy: -95.728 flat angles P-C4'-P energy: -55.208 tors. eta vs tors. theta energy: -94.647 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1308.854423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.854423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.231128 (E_RNA) where: Base-Base interactions energy: -919.961 where: short stacking energy: -367.128 Base-Backbone interact. energy: -2.056 local terms energy: -388.214485 where: bonds (distance) C4'-P energy: -72.103 bonds (distance) P-C4' energy: -83.038 flat angles C4'-P-C4' energy: -79.392 flat angles P-C4'-P energy: -51.256 tors. eta vs tors. theta energy: -102.426 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -1270.414673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.414673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.319831 (E_RNA) where: Base-Base interactions energy: -898.131 where: short stacking energy: -376.348 Base-Backbone interact. energy: -2.435 local terms energy: -377.753834 where: bonds (distance) C4'-P energy: -76.712 bonds (distance) P-C4' energy: -61.826 flat angles C4'-P-C4' energy: -79.297 flat angles P-C4'-P energy: -56.002 tors. eta vs tors. theta energy: -103.917 Dist. restrs. and SS energy: 7.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -1284.405846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.405846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.315735 (E_RNA) where: Base-Base interactions energy: -927.555 where: short stacking energy: -390.010 Base-Backbone interact. energy: -1.578 local terms energy: -357.182708 where: bonds (distance) C4'-P energy: -73.928 bonds (distance) P-C4' energy: -77.138 flat angles C4'-P-C4' energy: -63.630 flat angles P-C4'-P energy: -39.272 tors. eta vs tors. theta energy: -103.215 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -1190.787515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.787515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.915766 (E_RNA) where: Base-Base interactions energy: -848.102 where: short stacking energy: -354.419 Base-Backbone interact. energy: 2.390 local terms energy: -347.203582 where: bonds (distance) C4'-P energy: -63.334 bonds (distance) P-C4' energy: -71.377 flat angles C4'-P-C4' energy: -69.543 flat angles P-C4'-P energy: -53.821 tors. eta vs tors. theta energy: -89.129 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -1126.618714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.618714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.313343 (E_RNA) where: Base-Base interactions energy: -788.015 where: short stacking energy: -324.643 Base-Backbone interact. energy: -0.127 local terms energy: -341.171121 where: bonds (distance) C4'-P energy: -76.257 bonds (distance) P-C4' energy: -51.972 flat angles C4'-P-C4' energy: -77.743 flat angles P-C4'-P energy: -54.237 tors. eta vs tors. theta energy: -80.962 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -1076.521502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.521502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.426313 (E_RNA) where: Base-Base interactions energy: -757.559 where: short stacking energy: -305.615 Base-Backbone interact. energy: -0.294 local terms energy: -320.572900 where: bonds (distance) C4'-P energy: -54.964 bonds (distance) P-C4' energy: -68.708 flat angles C4'-P-C4' energy: -70.012 flat angles P-C4'-P energy: -35.994 tors. eta vs tors. theta energy: -90.895 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -1070.721255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.721255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.301742 (E_RNA) where: Base-Base interactions energy: -761.108 where: short stacking energy: -304.703 Base-Backbone interact. energy: 1.150 local terms energy: -313.344379 where: bonds (distance) C4'-P energy: -56.452 bonds (distance) P-C4' energy: -59.312 flat angles C4'-P-C4' energy: -70.354 flat angles P-C4'-P energy: -42.722 tors. eta vs tors. theta energy: -84.505 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -1006.693875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.693875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.952141 (E_RNA) where: Base-Base interactions energy: -718.814 where: short stacking energy: -288.867 Base-Backbone interact. energy: -0.721 local terms energy: -288.417476 where: bonds (distance) C4'-P energy: -60.277 bonds (distance) P-C4' energy: -48.785 flat angles C4'-P-C4' energy: -62.684 flat angles P-C4'-P energy: -42.976 tors. eta vs tors. theta energy: -73.695 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -1022.350160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.350160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.789398 (E_RNA) where: Base-Base interactions energy: -727.911 where: short stacking energy: -290.381 Base-Backbone interact. energy: 1.716 local terms energy: -299.594468 where: bonds (distance) C4'-P energy: -60.150 bonds (distance) P-C4' energy: -59.671 flat angles C4'-P-C4' energy: -68.966 flat angles P-C4'-P energy: -43.488 tors. eta vs tors. theta energy: -67.319 Dist. restrs. and SS energy: 3.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1363.765038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.765038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.780677 (E_RNA) where: Base-Base interactions energy: -967.992 where: short stacking energy: -368.469 Base-Backbone interact. energy: -1.288 local terms energy: -396.500838 where: bonds (distance) C4'-P energy: -78.234 bonds (distance) P-C4' energy: -79.336 flat angles C4'-P-C4' energy: -79.458 flat angles P-C4'-P energy: -60.320 tors. eta vs tors. theta energy: -99.153 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1315.208158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.208158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.582499 (E_RNA) where: Base-Base interactions energy: -914.812 where: short stacking energy: -373.105 Base-Backbone interact. energy: -3.039 local terms energy: -403.732254 where: bonds (distance) C4'-P energy: -71.884 bonds (distance) P-C4' energy: -76.107 flat angles C4'-P-C4' energy: -87.367 flat angles P-C4'-P energy: -55.427 tors. eta vs tors. theta energy: -112.947 Dist. restrs. and SS energy: 6.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -1287.694804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.694804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.971565 (E_RNA) where: Base-Base interactions energy: -910.483 where: short stacking energy: -368.563 Base-Backbone interact. energy: -1.158 local terms energy: -377.331071 where: bonds (distance) C4'-P energy: -71.574 bonds (distance) P-C4' energy: -71.911 flat angles C4'-P-C4' energy: -82.790 flat angles P-C4'-P energy: -47.722 tors. eta vs tors. theta energy: -103.334 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -1290.249050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.249050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.467465 (E_RNA) where: Base-Base interactions energy: -906.332 where: short stacking energy: -378.865 Base-Backbone interact. energy: -1.516 local terms energy: -383.619234 where: bonds (distance) C4'-P energy: -70.445 bonds (distance) P-C4' energy: -67.348 flat angles C4'-P-C4' energy: -82.069 flat angles P-C4'-P energy: -52.160 tors. eta vs tors. theta energy: -111.597 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -1170.773789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.773789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.991583 (E_RNA) where: Base-Base interactions energy: -811.917 where: short stacking energy: -342.349 Base-Backbone interact. energy: -0.640 local terms energy: -362.434564 where: bonds (distance) C4'-P energy: -69.871 bonds (distance) P-C4' energy: -75.622 flat angles C4'-P-C4' energy: -79.403 flat angles P-C4'-P energy: -46.081 tors. eta vs tors. theta energy: -91.457 Dist. restrs. and SS energy: 4.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -1121.880897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.880897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.988301 (E_RNA) where: Base-Base interactions energy: -802.483 where: short stacking energy: -332.818 Base-Backbone interact. energy: 1.049 local terms energy: -322.554160 where: bonds (distance) C4'-P energy: -71.571 bonds (distance) P-C4' energy: -55.912 flat angles C4'-P-C4' energy: -73.655 flat angles P-C4'-P energy: -40.578 tors. eta vs tors. theta energy: -80.838 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -1072.697157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.697157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.278381 (E_RNA) where: Base-Base interactions energy: -769.091 where: short stacking energy: -322.207 Base-Backbone interact. energy: 1.078 local terms energy: -307.265208 where: bonds (distance) C4'-P energy: -57.831 bonds (distance) P-C4' energy: -64.663 flat angles C4'-P-C4' energy: -70.127 flat angles P-C4'-P energy: -38.901 tors. eta vs tors. theta energy: -75.742 Dist. restrs. and SS energy: 2.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -1039.831150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.831150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.067147 (E_RNA) where: Base-Base interactions energy: -734.277 where: short stacking energy: -290.072 Base-Backbone interact. energy: -0.463 local terms energy: -306.327241 where: bonds (distance) C4'-P energy: -60.006 bonds (distance) P-C4' energy: -49.775 flat angles C4'-P-C4' energy: -70.861 flat angles P-C4'-P energy: -48.546 tors. eta vs tors. theta energy: -77.139 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -960.648303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.648303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.333506 (E_RNA) where: Base-Base interactions energy: -687.092 where: short stacking energy: -274.715 Base-Backbone interact. energy: -1.208 local terms energy: -279.033863 where: bonds (distance) C4'-P energy: -45.891 bonds (distance) P-C4' energy: -41.638 flat angles C4'-P-C4' energy: -71.188 flat angles P-C4'-P energy: -57.867 tors. eta vs tors. theta energy: -62.449 Dist. restrs. and SS energy: 6.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -992.465987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.465987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.396667 (E_RNA) where: Base-Base interactions energy: -704.454 where: short stacking energy: -269.567 Base-Backbone interact. energy: -1.786 local terms energy: -288.156355 where: bonds (distance) C4'-P energy: -52.488 bonds (distance) P-C4' energy: -59.256 flat angles C4'-P-C4' energy: -72.407 flat angles P-C4'-P energy: -40.017 tors. eta vs tors. theta energy: -63.988 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1374.052864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.052864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.777293 (E_RNA) where: Base-Base interactions energy: -970.553 where: short stacking energy: -393.725 Base-Backbone interact. energy: -0.645 local terms energy: -404.580072 where: bonds (distance) C4'-P energy: -75.690 bonds (distance) P-C4' energy: -83.661 flat angles C4'-P-C4' energy: -81.052 flat angles P-C4'-P energy: -56.428 tors. eta vs tors. theta energy: -107.749 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1318.861960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.861960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.287744 (E_RNA) where: Base-Base interactions energy: -935.706 where: short stacking energy: -374.069 Base-Backbone interact. energy: -1.557 local terms energy: -390.024885 where: bonds (distance) C4'-P energy: -61.299 bonds (distance) P-C4' energy: -77.876 flat angles C4'-P-C4' energy: -88.331 flat angles P-C4'-P energy: -56.196 tors. eta vs tors. theta energy: -106.323 Dist. restrs. and SS energy: 8.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -1308.125580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.125580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.894136 (E_RNA) where: Base-Base interactions energy: -930.431 where: short stacking energy: -380.763 Base-Backbone interact. energy: 1.124 local terms energy: -379.586838 where: bonds (distance) C4'-P energy: -65.134 bonds (distance) P-C4' energy: -63.830 flat angles C4'-P-C4' energy: -87.784 flat angles P-C4'-P energy: -50.663 tors. eta vs tors. theta energy: -112.175 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -1241.568810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.568810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.540969 (E_RNA) where: Base-Base interactions energy: -898.581 where: short stacking energy: -380.167 Base-Backbone interact. energy: 1.182 local terms energy: -346.142285 where: bonds (distance) C4'-P energy: -59.040 bonds (distance) P-C4' energy: -67.156 flat angles C4'-P-C4' energy: -76.439 flat angles P-C4'-P energy: -48.536 tors. eta vs tors. theta energy: -94.972 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -1167.188497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.188497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.681548 (E_RNA) where: Base-Base interactions energy: -807.441 where: short stacking energy: -349.265 Base-Backbone interact. energy: -0.191 local terms energy: -369.048663 where: bonds (distance) C4'-P energy: -73.637 bonds (distance) P-C4' energy: -74.936 flat angles C4'-P-C4' energy: -80.462 flat angles P-C4'-P energy: -42.504 tors. eta vs tors. theta energy: -97.510 Dist. restrs. and SS energy: 9.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -1078.081060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.081060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.534276 (E_RNA) where: Base-Base interactions energy: -752.659 where: short stacking energy: -317.504 Base-Backbone interact. energy: -1.000 local terms energy: -328.875577 where: bonds (distance) C4'-P energy: -62.811 bonds (distance) P-C4' energy: -68.764 flat angles C4'-P-C4' energy: -78.723 flat angles P-C4'-P energy: -43.456 tors. eta vs tors. theta energy: -75.122 Dist. restrs. and SS energy: 4.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -1078.441586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.441586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.546227 (E_RNA) where: Base-Base interactions energy: -752.014 where: short stacking energy: -286.058 Base-Backbone interact. energy: -3.735 local terms energy: -326.796424 where: bonds (distance) C4'-P energy: -68.184 bonds (distance) P-C4' energy: -68.930 flat angles C4'-P-C4' energy: -72.784 flat angles P-C4'-P energy: -42.548 tors. eta vs tors. theta energy: -74.351 Dist. restrs. and SS energy: 4.105 (S_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: -1063.733365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.733365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.626070 (E_RNA) where: Base-Base interactions energy: -761.274 where: short stacking energy: -305.452 Base-Backbone interact. energy: 3.525 local terms energy: -307.877378 where: bonds (distance) C4'-P energy: -48.313 bonds (distance) P-C4' energy: -69.325 flat angles C4'-P-C4' energy: -70.403 flat angles P-C4'-P energy: -52.199 tors. eta vs tors. theta energy: -67.638 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -995.402848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.402848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.858213 (E_RNA) where: Base-Base interactions energy: -693.002 where: short stacking energy: -273.522 Base-Backbone interact. energy: -2.141 local terms energy: -301.714737 where: bonds (distance) C4'-P energy: -61.473 bonds (distance) P-C4' energy: -68.632 flat angles C4'-P-C4' energy: -70.825 flat angles P-C4'-P energy: -36.470 tors. eta vs tors. theta energy: -64.315 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -924.110635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.110635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.274213 (E_RNA) where: Base-Base interactions energy: -657.768 where: short stacking energy: -259.258 Base-Backbone interact. energy: -2.222 local terms energy: -271.284711 where: bonds (distance) C4'-P energy: -57.747 bonds (distance) P-C4' energy: -65.290 flat angles C4'-P-C4' energy: -63.199 flat angles P-C4'-P energy: -30.822 tors. eta vs tors. theta energy: -54.227 Dist. restrs. and SS energy: 7.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1348.146530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.146530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.002077 (E_RNA) where: Base-Base interactions energy: -950.765 where: short stacking energy: -392.312 Base-Backbone interact. energy: -2.490 local terms energy: -397.747658 where: bonds (distance) C4'-P energy: -71.094 bonds (distance) P-C4' energy: -76.065 flat angles C4'-P-C4' energy: -81.162 flat angles P-C4'-P energy: -58.476 tors. eta vs tors. theta energy: -110.950 Dist. restrs. and SS energy: 2.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1343.060922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.060922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.566958 (E_RNA) where: Base-Base interactions energy: -949.241 where: short stacking energy: -395.787 Base-Backbone interact. energy: -1.460 local terms energy: -392.865699 where: bonds (distance) C4'-P energy: -73.730 bonds (distance) P-C4' energy: -73.349 flat angles C4'-P-C4' energy: -85.735 flat angles P-C4'-P energy: -55.188 tors. eta vs tors. theta energy: -104.864 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -1303.825837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.825837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.393572 (E_RNA) where: Base-Base interactions energy: -922.095 where: short stacking energy: -365.110 Base-Backbone interact. energy: -2.801 local terms energy: -386.497566 where: bonds (distance) C4'-P energy: -70.354 bonds (distance) P-C4' energy: -68.487 flat angles C4'-P-C4' energy: -79.775 flat angles P-C4'-P energy: -61.715 tors. eta vs tors. theta energy: -106.167 Dist. restrs. and SS energy: 7.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -1222.401615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.401615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.756815 (E_RNA) where: Base-Base interactions energy: -867.359 where: short stacking energy: -351.714 Base-Backbone interact. energy: 0.782 local terms energy: -358.179596 where: bonds (distance) C4'-P energy: -70.428 bonds (distance) P-C4' energy: -72.554 flat angles C4'-P-C4' energy: -78.235 flat angles P-C4'-P energy: -44.299 tors. eta vs tors. theta energy: -92.664 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -1147.785623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.785623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.769379 (E_RNA) where: Base-Base interactions energy: -841.173 where: short stacking energy: -353.765 Base-Backbone interact. energy: 2.101 local terms energy: -309.697624 where: bonds (distance) C4'-P energy: -59.171 bonds (distance) P-C4' energy: -43.811 flat angles C4'-P-C4' energy: -72.628 flat angles P-C4'-P energy: -38.352 tors. eta vs tors. theta energy: -95.736 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -1112.239993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.239993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.705445 (E_RNA) where: Base-Base interactions energy: -798.673 where: short stacking energy: -343.085 Base-Backbone interact. energy: 0.143 local terms energy: -323.175355 where: bonds (distance) C4'-P energy: -54.646 bonds (distance) P-C4' energy: -64.707 flat angles C4'-P-C4' energy: -76.529 flat angles P-C4'-P energy: -41.898 tors. eta vs tors. theta energy: -85.395 Dist. restrs. and SS energy: 9.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -1137.535182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.535182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.729672 (E_RNA) where: Base-Base interactions energy: -796.540 where: short stacking energy: -340.658 Base-Backbone interact. energy: -1.508 local terms energy: -340.681560 where: bonds (distance) C4'-P energy: -67.109 bonds (distance) P-C4' energy: -65.464 flat angles C4'-P-C4' energy: -70.907 flat angles P-C4'-P energy: -52.433 tors. eta vs tors. theta energy: -84.768 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -1034.579070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.579070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.976903 (E_RNA) where: Base-Base interactions energy: -735.064 where: short stacking energy: -284.031 Base-Backbone interact. energy: 0.552 local terms energy: -301.465561 where: bonds (distance) C4'-P energy: -67.311 bonds (distance) P-C4' energy: -64.382 flat angles C4'-P-C4' energy: -57.006 flat angles P-C4'-P energy: -40.499 tors. eta vs tors. theta energy: -72.268 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -995.181019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.181019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.154833 (E_RNA) where: Base-Base interactions energy: -710.058 where: short stacking energy: -293.958 Base-Backbone interact. energy: 2.904 local terms energy: -291.001323 where: bonds (distance) C4'-P energy: -60.380 bonds (distance) P-C4' energy: -60.736 flat angles C4'-P-C4' energy: -68.629 flat angles P-C4'-P energy: -33.462 tors. eta vs tors. theta energy: -67.795 Dist. restrs. and SS energy: 2.974 (S_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: 211 Temperature: 1.350000 Total energy: -956.062876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.062876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.532292 (E_RNA) where: Base-Base interactions energy: -684.094 where: short stacking energy: -265.606 Base-Backbone interact. energy: -3.053 local terms energy: -277.385606 where: bonds (distance) C4'-P energy: -47.521 bonds (distance) P-C4' energy: -63.095 flat angles C4'-P-C4' energy: -63.939 flat angles P-C4'-P energy: -42.182 tors. eta vs tors. theta energy: -60.647 Dist. restrs. and SS energy: 8.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1372.543894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.543894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.497847 (E_RNA) where: Base-Base interactions energy: -980.800 where: short stacking energy: -402.779 Base-Backbone interact. energy: -0.067 local terms energy: -392.630782 where: bonds (distance) C4'-P energy: -71.894 bonds (distance) P-C4' energy: -66.494 flat angles C4'-P-C4' energy: -90.319 flat angles P-C4'-P energy: -57.081 tors. eta vs tors. theta energy: -106.843 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1347.553224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.553224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.568484 (E_RNA) where: Base-Base interactions energy: -944.095 where: short stacking energy: -392.281 Base-Backbone interact. energy: 1.242 local terms energy: -406.715343 where: bonds (distance) C4'-P energy: -72.689 bonds (distance) P-C4' energy: -86.898 flat angles C4'-P-C4' energy: -82.389 flat angles P-C4'-P energy: -55.903 tors. eta vs tors. theta energy: -108.837 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -1294.779427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.779427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.869969 (E_RNA) where: Base-Base interactions energy: -925.082 where: short stacking energy: -372.605 Base-Backbone interact. energy: -1.806 local terms energy: -374.982717 where: bonds (distance) C4'-P energy: -51.810 bonds (distance) P-C4' energy: -78.786 flat angles C4'-P-C4' energy: -82.474 flat angles P-C4'-P energy: -56.976 tors. eta vs tors. theta energy: -104.937 Dist. restrs. and SS energy: 7.091 (S_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: 212 Temperature: 1.050000 Total energy: -1227.749493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.749493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.236421 (E_RNA) where: Base-Base interactions energy: -863.629 where: short stacking energy: -372.820 Base-Backbone interact. energy: -1.282 local terms energy: -364.325200 where: bonds (distance) C4'-P energy: -69.289 bonds (distance) P-C4' energy: -75.519 flat angles C4'-P-C4' energy: -75.619 flat angles P-C4'-P energy: -40.459 tors. eta vs tors. theta energy: -103.440 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -1187.074682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.074682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.750208 (E_RNA) where: Base-Base interactions energy: -823.658 where: short stacking energy: -356.918 Base-Backbone interact. energy: -2.146 local terms energy: -363.947040 where: bonds (distance) C4'-P energy: -63.932 bonds (distance) P-C4' energy: -71.835 flat angles C4'-P-C4' energy: -85.597 flat angles P-C4'-P energy: -44.876 tors. eta vs tors. theta energy: -97.707 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -1099.213827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.213827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.590719 (E_RNA) where: Base-Base interactions energy: -792.217 where: short stacking energy: -318.779 Base-Backbone interact. energy: 1.576 local terms energy: -310.949829 where: bonds (distance) C4'-P energy: -58.803 bonds (distance) P-C4' energy: -66.249 flat angles C4'-P-C4' energy: -65.360 flat angles P-C4'-P energy: -42.181 tors. eta vs tors. theta energy: -78.356 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -1085.512049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.512049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.221825 (E_RNA) where: Base-Base interactions energy: -774.663 where: short stacking energy: -319.679 Base-Backbone interact. energy: -0.611 local terms energy: -315.947591 where: bonds (distance) C4'-P energy: -56.215 bonds (distance) P-C4' energy: -58.127 flat angles C4'-P-C4' energy: -74.118 flat angles P-C4'-P energy: -43.053 tors. eta vs tors. theta energy: -84.435 Dist. restrs. and SS energy: 5.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -1024.383217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.383217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.119792 (E_RNA) where: Base-Base interactions energy: -747.987 where: short stacking energy: -295.404 Base-Backbone interact. energy: -0.821 local terms energy: -279.311937 where: bonds (distance) C4'-P energy: -52.309 bonds (distance) P-C4' energy: -57.782 flat angles C4'-P-C4' energy: -67.718 flat angles P-C4'-P energy: -39.726 tors. eta vs tors. theta energy: -61.777 Dist. restrs. and SS energy: 3.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -1042.364407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.364407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.447331 (E_RNA) where: Base-Base interactions energy: -723.896 where: short stacking energy: -295.206 Base-Backbone interact. energy: 0.070 local terms energy: -323.621392 where: bonds (distance) C4'-P energy: -74.019 bonds (distance) P-C4' energy: -66.861 flat angles C4'-P-C4' energy: -65.709 flat angles P-C4'-P energy: -41.877 tors. eta vs tors. theta energy: -75.156 Dist. restrs. and SS energy: 5.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -982.836799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.836799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.792780 (E_RNA) where: Base-Base interactions energy: -686.021 where: short stacking energy: -276.338 Base-Backbone interact. energy: -1.493 local terms energy: -297.279023 where: bonds (distance) C4'-P energy: -58.656 bonds (distance) P-C4' energy: -62.654 flat angles C4'-P-C4' energy: -56.571 flat angles P-C4'-P energy: -43.435 tors. eta vs tors. theta energy: -75.962 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1375.863868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.863868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.890436 (E_RNA) where: Base-Base interactions energy: -976.319 where: short stacking energy: -422.232 Base-Backbone interact. energy: -0.799 local terms energy: -399.771621 where: bonds (distance) C4'-P energy: -75.717 bonds (distance) P-C4' energy: -75.989 flat angles C4'-P-C4' energy: -83.973 flat angles P-C4'-P energy: -53.975 tors. eta vs tors. theta energy: -110.116 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1328.693410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.693410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.939063 (E_RNA) where: Base-Base interactions energy: -951.640 where: short stacking energy: -398.458 Base-Backbone interact. energy: 2.216 local terms energy: -381.515578 where: bonds (distance) C4'-P energy: -74.538 bonds (distance) P-C4' energy: -71.503 flat angles C4'-P-C4' energy: -75.212 flat angles P-C4'-P energy: -55.304 tors. eta vs tors. theta energy: -104.959 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -1277.753693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.753693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.388465 (E_RNA) where: Base-Base interactions energy: -900.074 where: short stacking energy: -367.605 Base-Backbone interact. energy: -0.929 local terms energy: -383.384816 where: bonds (distance) C4'-P energy: -71.659 bonds (distance) P-C4' energy: -75.755 flat angles C4'-P-C4' energy: -82.978 flat angles P-C4'-P energy: -58.809 tors. eta vs tors. theta energy: -94.184 Dist. restrs. and SS energy: 6.635 (S_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: 213 Temperature: 1.050000 Total energy: -1241.573972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.573972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.314951 (E_RNA) where: Base-Base interactions energy: -859.937 where: short stacking energy: -372.993 Base-Backbone interact. energy: -2.784 local terms energy: -381.594487 where: bonds (distance) C4'-P energy: -70.180 bonds (distance) P-C4' energy: -68.940 flat angles C4'-P-C4' energy: -77.144 flat angles P-C4'-P energy: -55.528 tors. eta vs tors. theta energy: -109.803 Dist. restrs. and SS energy: 2.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -1213.402258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.402258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.895381 (E_RNA) where: Base-Base interactions energy: -860.967 where: short stacking energy: -357.227 Base-Backbone interact. energy: -0.256 local terms energy: -352.671962 where: bonds (distance) C4'-P energy: -60.578 bonds (distance) P-C4' energy: -78.043 flat angles C4'-P-C4' energy: -75.568 flat angles P-C4'-P energy: -41.795 tors. eta vs tors. theta energy: -96.688 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -1130.980980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.980980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.166223 (E_RNA) where: Base-Base interactions energy: -813.030 where: short stacking energy: -324.068 Base-Backbone interact. energy: 1.357 local terms energy: -320.493051 where: bonds (distance) C4'-P energy: -55.808 bonds (distance) P-C4' energy: -56.777 flat angles C4'-P-C4' energy: -72.019 flat angles P-C4'-P energy: -43.984 tors. eta vs tors. theta energy: -91.905 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -1104.561178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.561178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.411008 (E_RNA) where: Base-Base interactions energy: -762.071 where: short stacking energy: -331.834 Base-Backbone interact. energy: -0.397 local terms energy: -348.943337 where: bonds (distance) C4'-P energy: -60.053 bonds (distance) P-C4' energy: -61.997 flat angles C4'-P-C4' energy: -79.121 flat angles P-C4'-P energy: -50.831 tors. eta vs tors. theta energy: -96.941 Dist. restrs. and SS energy: 6.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -1078.349402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.349402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.950683 (E_RNA) where: Base-Base interactions energy: -752.048 where: short stacking energy: -314.285 Base-Backbone interact. energy: 0.734 local terms energy: -329.636028 where: bonds (distance) C4'-P energy: -51.855 bonds (distance) P-C4' energy: -68.907 flat angles C4'-P-C4' energy: -77.224 flat angles P-C4'-P energy: -45.620 tors. eta vs tors. theta energy: -86.031 Dist. restrs. and SS energy: 2.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -1011.901469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.901469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.884147 (E_RNA) where: Base-Base interactions energy: -709.751 where: short stacking energy: -267.576 Base-Backbone interact. energy: 0.313 local terms energy: -304.446709 where: bonds (distance) C4'-P energy: -56.632 bonds (distance) P-C4' energy: -61.477 flat angles C4'-P-C4' energy: -66.493 flat angles P-C4'-P energy: -37.655 tors. eta vs tors. theta energy: -82.190 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -978.362368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.362368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.479390 (E_RNA) where: Base-Base interactions energy: -699.534 where: short stacking energy: -283.431 Base-Backbone interact. energy: -1.932 local terms energy: -283.013170 where: bonds (distance) C4'-P energy: -61.020 bonds (distance) P-C4' energy: -70.197 flat angles C4'-P-C4' energy: -58.645 flat angles P-C4'-P energy: -33.932 tors. eta vs tors. theta energy: -59.220 Dist. restrs. and SS energy: 6.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1366.816399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.816399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.155175 (E_RNA) where: Base-Base interactions energy: -959.198 where: short stacking energy: -386.178 Base-Backbone interact. energy: -0.450 local terms energy: -409.506594 where: bonds (distance) C4'-P energy: -81.345 bonds (distance) P-C4' energy: -78.278 flat angles C4'-P-C4' energy: -87.488 flat angles P-C4'-P energy: -56.407 tors. eta vs tors. theta energy: -105.988 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1329.975057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.975057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.948735 (E_RNA) where: Base-Base interactions energy: -926.785 where: short stacking energy: -378.409 Base-Backbone interact. energy: -1.126 local terms energy: -403.038290 where: bonds (distance) C4'-P energy: -77.372 bonds (distance) P-C4' energy: -78.085 flat angles C4'-P-C4' energy: -87.767 flat angles P-C4'-P energy: -51.073 tors. eta vs tors. theta energy: -108.741 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -1273.570896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.570896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.621910 (E_RNA) where: Base-Base interactions energy: -882.599 where: short stacking energy: -392.230 Base-Backbone interact. energy: -1.757 local terms energy: -393.265998 where: bonds (distance) C4'-P energy: -72.613 bonds (distance) P-C4' energy: -61.550 flat angles C4'-P-C4' energy: -85.989 flat angles P-C4'-P energy: -57.363 tors. eta vs tors. theta energy: -115.751 Dist. restrs. and SS energy: 4.051 (S_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: 214 Temperature: 1.050000 Total energy: -1243.764690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.764690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.813488 (E_RNA) where: Base-Base interactions energy: -890.647 where: short stacking energy: -362.320 Base-Backbone interact. energy: -1.977 local terms energy: -356.189611 where: bonds (distance) C4'-P energy: -59.423 bonds (distance) P-C4' energy: -75.469 flat angles C4'-P-C4' energy: -78.312 flat angles P-C4'-P energy: -51.477 tors. eta vs tors. theta energy: -91.509 Dist. restrs. and SS energy: 5.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -1202.335720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.335720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.515794 (E_RNA) where: Base-Base interactions energy: -858.821 where: short stacking energy: -363.513 Base-Backbone interact. energy: 0.021 local terms energy: -344.716342 where: bonds (distance) C4'-P energy: -55.645 bonds (distance) P-C4' energy: -73.478 flat angles C4'-P-C4' energy: -73.154 flat angles P-C4'-P energy: -42.297 tors. eta vs tors. theta energy: -100.143 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -1131.347531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.347531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.244199 (E_RNA) where: Base-Base interactions energy: -802.036 where: short stacking energy: -341.497 Base-Backbone interact. energy: 0.540 local terms energy: -333.748839 where: bonds (distance) C4'-P energy: -50.499 bonds (distance) P-C4' energy: -69.335 flat angles C4'-P-C4' energy: -74.346 flat angles P-C4'-P energy: -49.192 tors. eta vs tors. theta energy: -90.377 Dist. restrs. and SS energy: 3.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -1071.934234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.934234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.527995 (E_RNA) where: Base-Base interactions energy: -733.437 where: short stacking energy: -302.968 Base-Backbone interact. energy: 1.537 local terms energy: -344.628122 where: bonds (distance) C4'-P energy: -62.775 bonds (distance) P-C4' energy: -64.963 flat angles C4'-P-C4' energy: -70.029 flat angles P-C4'-P energy: -51.924 tors. eta vs tors. theta energy: -94.936 Dist. restrs. and SS energy: 4.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -1046.432862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.432862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.323497 (E_RNA) where: Base-Base interactions energy: -731.171 where: short stacking energy: -297.497 Base-Backbone interact. energy: -0.631 local terms energy: -316.521027 where: bonds (distance) C4'-P energy: -61.849 bonds (distance) P-C4' energy: -66.529 flat angles C4'-P-C4' energy: -66.637 flat angles P-C4'-P energy: -47.211 tors. eta vs tors. theta energy: -74.295 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -1017.057557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.057557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.505127 (E_RNA) where: Base-Base interactions energy: -747.596 where: short stacking energy: -285.352 Base-Backbone interact. energy: -1.269 local terms energy: -271.640246 where: bonds (distance) C4'-P energy: -54.839 bonds (distance) P-C4' energy: -52.331 flat angles C4'-P-C4' energy: -61.863 flat angles P-C4'-P energy: -38.024 tors. eta vs tors. theta energy: -64.584 Dist. restrs. and SS energy: 3.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -953.159760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.159760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.782280 (E_RNA) where: Base-Base interactions energy: -675.145 where: short stacking energy: -266.369 Base-Backbone interact. energy: 0.118 local terms energy: -284.754936 where: bonds (distance) C4'-P energy: -51.261 bonds (distance) P-C4' energy: -65.102 flat angles C4'-P-C4' energy: -72.869 flat angles P-C4'-P energy: -32.223 tors. eta vs tors. theta energy: -63.300 Dist. restrs. and SS energy: 6.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1363.714023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.714023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.074323 (E_RNA) where: Base-Base interactions energy: -970.702 where: short stacking energy: -401.761 Base-Backbone interact. energy: -0.995 local terms energy: -394.376742 where: bonds (distance) C4'-P energy: -63.000 bonds (distance) P-C4' energy: -70.771 flat angles C4'-P-C4' energy: -93.959 flat angles P-C4'-P energy: -57.295 tors. eta vs tors. theta energy: -109.353 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1328.088875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.088875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.368074 (E_RNA) where: Base-Base interactions energy: -933.673 where: short stacking energy: -389.638 Base-Backbone interact. energy: -1.839 local terms energy: -393.856609 where: bonds (distance) C4'-P energy: -75.964 bonds (distance) P-C4' energy: -64.930 flat angles C4'-P-C4' energy: -93.614 flat angles P-C4'-P energy: -53.637 tors. eta vs tors. theta energy: -105.711 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -1262.378305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.378305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.218451 (E_RNA) where: Base-Base interactions energy: -861.927 where: short stacking energy: -380.700 Base-Backbone interact. energy: -1.352 local terms energy: -400.939605 where: bonds (distance) C4'-P energy: -67.660 bonds (distance) P-C4' energy: -70.724 flat angles C4'-P-C4' energy: -85.953 flat angles P-C4'-P energy: -60.301 tors. eta vs tors. theta energy: -116.301 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -1246.400259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.400259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.490341 (E_RNA) where: Base-Base interactions energy: -885.079 where: short stacking energy: -344.868 Base-Backbone interact. energy: -2.777 local terms energy: -365.634707 where: bonds (distance) C4'-P energy: -74.929 bonds (distance) P-C4' energy: -75.558 flat angles C4'-P-C4' energy: -64.905 flat angles P-C4'-P energy: -50.801 tors. eta vs tors. theta energy: -99.441 Dist. restrs. and SS energy: 7.090 (S_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: 215 Temperature: 1.100000 Total energy: -1213.010774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.010774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.129902 (E_RNA) where: Base-Base interactions energy: -852.652 where: short stacking energy: -352.030 Base-Backbone interact. energy: -1.575 local terms energy: -359.903647 where: bonds (distance) C4'-P energy: -62.176 bonds (distance) P-C4' energy: -69.441 flat angles C4'-P-C4' energy: -78.527 flat angles P-C4'-P energy: -49.989 tors. eta vs tors. theta energy: -99.770 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -1098.471335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.471335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.576448 (E_RNA) where: Base-Base interactions energy: -776.680 where: short stacking energy: -320.072 Base-Backbone interact. energy: -2.089 local terms energy: -322.807885 where: bonds (distance) C4'-P energy: -61.389 bonds (distance) P-C4' energy: -67.473 flat angles C4'-P-C4' energy: -76.592 flat angles P-C4'-P energy: -38.643 tors. eta vs tors. theta energy: -78.712 Dist. restrs. and SS energy: 3.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -1075.300050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.300050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.148459 (E_RNA) where: Base-Base interactions energy: -765.812 where: short stacking energy: -310.806 Base-Backbone interact. energy: -2.646 local terms energy: -308.691205 where: bonds (distance) C4'-P energy: -54.731 bonds (distance) P-C4' energy: -64.423 flat angles C4'-P-C4' energy: -79.517 flat angles P-C4'-P energy: -33.953 tors. eta vs tors. theta energy: -76.068 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -1069.412732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.412732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.989769 (E_RNA) where: Base-Base interactions energy: -764.436 where: short stacking energy: -310.844 Base-Backbone interact. energy: -1.888 local terms energy: -309.665245 where: bonds (distance) C4'-P energy: -65.350 bonds (distance) P-C4' energy: -56.820 flat angles C4'-P-C4' energy: -72.999 flat angles P-C4'-P energy: -40.376 tors. eta vs tors. theta energy: -74.120 Dist. restrs. and SS energy: 6.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -1017.765035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.765035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.353935 (E_RNA) where: Base-Base interactions energy: -708.276 where: short stacking energy: -265.393 Base-Backbone interact. energy: -0.627 local terms energy: -311.451103 where: bonds (distance) C4'-P energy: -55.058 bonds (distance) P-C4' energy: -60.334 flat angles C4'-P-C4' energy: -72.707 flat angles P-C4'-P energy: -51.888 tors. eta vs tors. theta energy: -71.464 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -975.170571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.170571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.816707 (E_RNA) where: Base-Base interactions energy: -713.119 where: short stacking energy: -273.271 Base-Backbone interact. energy: -0.833 local terms energy: -263.864353 where: bonds (distance) C4'-P energy: -58.330 bonds (distance) P-C4' energy: -53.720 flat angles C4'-P-C4' energy: -59.061 flat angles P-C4'-P energy: -36.581 tors. eta vs tors. theta energy: -56.172 Dist. restrs. and SS energy: 2.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1361.241336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.241336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.007078 (E_RNA) where: Base-Base interactions energy: -960.630 where: short stacking energy: -400.225 Base-Backbone interact. energy: -1.629 local terms energy: -400.747616 where: bonds (distance) C4'-P energy: -78.895 bonds (distance) P-C4' energy: -79.166 flat angles C4'-P-C4' energy: -83.622 flat angles P-C4'-P energy: -52.949 tors. eta vs tors. theta energy: -106.116 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1350.235169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.235169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.952937 (E_RNA) where: Base-Base interactions energy: -967.561 where: short stacking energy: -388.620 Base-Backbone interact. energy: 0.570 local terms energy: -383.961120 where: bonds (distance) C4'-P energy: -71.377 bonds (distance) P-C4' energy: -69.733 flat angles C4'-P-C4' energy: -81.809 flat angles P-C4'-P energy: -53.103 tors. eta vs tors. theta energy: -107.940 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -1252.700505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.700505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.706148 (E_RNA) where: Base-Base interactions energy: -859.893 where: short stacking energy: -370.663 Base-Backbone interact. energy: -1.591 local terms energy: -396.222397 where: bonds (distance) C4'-P energy: -73.532 bonds (distance) P-C4' energy: -75.058 flat angles C4'-P-C4' energy: -76.946 flat angles P-C4'-P energy: -62.538 tors. eta vs tors. theta energy: -108.147 Dist. restrs. and SS energy: 5.006 (S_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: 216 Temperature: 1.050000 Total energy: -1242.973154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.973154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.754411 (E_RNA) where: Base-Base interactions energy: -900.758 where: short stacking energy: -361.840 Base-Backbone interact. energy: -1.285 local terms energy: -347.711524 where: bonds (distance) C4'-P energy: -59.318 bonds (distance) P-C4' energy: -69.760 flat angles C4'-P-C4' energy: -76.425 flat angles P-C4'-P energy: -55.399 tors. eta vs tors. theta energy: -86.809 Dist. restrs. and SS energy: 6.781 (S_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: 216 Temperature: 1.100000 Total energy: -1207.664740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.664740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.774951 (E_RNA) where: Base-Base interactions energy: -846.343 where: short stacking energy: -353.404 Base-Backbone interact. energy: -0.799 local terms energy: -366.632648 where: bonds (distance) C4'-P energy: -60.944 bonds (distance) P-C4' energy: -72.949 flat angles C4'-P-C4' energy: -79.705 flat angles P-C4'-P energy: -56.688 tors. eta vs tors. theta energy: -96.347 Dist. restrs. and SS energy: 6.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -1142.374432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.374432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.681446 (E_RNA) where: Base-Base interactions energy: -813.696 where: short stacking energy: -329.117 Base-Backbone interact. energy: -1.696 local terms energy: -328.289533 where: bonds (distance) C4'-P energy: -62.039 bonds (distance) P-C4' energy: -73.279 flat angles C4'-P-C4' energy: -74.682 flat angles P-C4'-P energy: -38.373 tors. eta vs tors. theta energy: -79.918 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -1087.202808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.202808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.678014 (E_RNA) where: Base-Base interactions energy: -763.550 where: short stacking energy: -327.750 Base-Backbone interact. energy: -2.223 local terms energy: -325.905096 where: bonds (distance) C4'-P energy: -58.745 bonds (distance) P-C4' energy: -63.543 flat angles C4'-P-C4' energy: -63.009 flat angles P-C4'-P energy: -55.646 tors. eta vs tors. theta energy: -84.962 Dist. restrs. and SS energy: 4.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -1038.042493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.042493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.998681 (E_RNA) where: Base-Base interactions energy: -726.930 where: short stacking energy: -289.176 Base-Backbone interact. energy: 1.868 local terms energy: -315.936390 where: bonds (distance) C4'-P energy: -54.351 bonds (distance) P-C4' energy: -64.809 flat angles C4'-P-C4' energy: -74.428 flat angles P-C4'-P energy: -58.055 tors. eta vs tors. theta energy: -64.295 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -999.642402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.642402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.169782 (E_RNA) where: Base-Base interactions energy: -708.598 where: short stacking energy: -285.092 Base-Backbone interact. energy: 1.241 local terms energy: -294.812611 where: bonds (distance) C4'-P energy: -58.580 bonds (distance) P-C4' energy: -71.852 flat angles C4'-P-C4' energy: -67.685 flat angles P-C4'-P energy: -35.886 tors. eta vs tors. theta energy: -60.809 Dist. restrs. and SS energy: 2.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -999.859247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.859247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.074669 (E_RNA) where: Base-Base interactions energy: -705.629 where: short stacking energy: -277.422 Base-Backbone interact. energy: -3.166 local terms energy: -293.279486 where: bonds (distance) C4'-P energy: -54.456 bonds (distance) P-C4' energy: -62.111 flat angles C4'-P-C4' energy: -70.243 flat angles P-C4'-P energy: -38.056 tors. eta vs tors. theta energy: -68.414 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1344.089428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.089428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.111992 (E_RNA) where: Base-Base interactions energy: -948.659 where: short stacking energy: -394.688 Base-Backbone interact. energy: -1.385 local terms energy: -396.067335 where: bonds (distance) C4'-P energy: -70.779 bonds (distance) P-C4' energy: -69.583 flat angles C4'-P-C4' energy: -81.079 flat angles P-C4'-P energy: -63.788 tors. eta vs tors. theta energy: -110.839 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1339.110683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.110683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.778461 (E_RNA) where: Base-Base interactions energy: -950.357 where: short stacking energy: -377.557 Base-Backbone interact. energy: -1.283 local terms energy: -389.138544 where: bonds (distance) C4'-P energy: -71.283 bonds (distance) P-C4' energy: -74.909 flat angles C4'-P-C4' energy: -83.402 flat angles P-C4'-P energy: -53.173 tors. eta vs tors. theta energy: -106.370 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -1279.768376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.768376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.745102 (E_RNA) where: Base-Base interactions energy: -894.081 where: short stacking energy: -376.450 Base-Backbone interact. energy: -0.384 local terms energy: -390.279930 where: bonds (distance) C4'-P energy: -81.992 bonds (distance) P-C4' energy: -67.651 flat angles C4'-P-C4' energy: -81.219 flat angles P-C4'-P energy: -48.431 tors. eta vs tors. theta energy: -110.986 Dist. restrs. and SS energy: 4.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -1255.791244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.791244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.300510 (E_RNA) where: Base-Base interactions energy: -903.901 where: short stacking energy: -362.083 Base-Backbone interact. energy: -1.609 local terms energy: -357.790487 where: bonds (distance) C4'-P energy: -64.746 bonds (distance) P-C4' energy: -66.702 flat angles C4'-P-C4' energy: -71.394 flat angles P-C4'-P energy: -58.550 tors. eta vs tors. theta energy: -96.398 Dist. restrs. and SS energy: 7.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -1219.418684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.418684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.438229 (E_RNA) where: Base-Base interactions energy: -859.306 where: short stacking energy: -352.105 Base-Backbone interact. energy: 0.713 local terms energy: -361.844757 where: bonds (distance) C4'-P energy: -57.129 bonds (distance) P-C4' energy: -66.870 flat angles C4'-P-C4' energy: -77.030 flat angles P-C4'-P energy: -59.912 tors. eta vs tors. theta energy: -100.904 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -1128.638848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.638848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.427826 (E_RNA) where: Base-Base interactions energy: -790.829 where: short stacking energy: -321.300 Base-Backbone interact. energy: -0.701 local terms energy: -337.898267 where: bonds (distance) C4'-P energy: -62.993 bonds (distance) P-C4' energy: -60.019 flat angles C4'-P-C4' energy: -75.392 flat angles P-C4'-P energy: -50.542 tors. eta vs tors. theta energy: -88.952 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -1075.749090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.749090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.444990 (E_RNA) where: Base-Base interactions energy: -755.662 where: short stacking energy: -304.103 Base-Backbone interact. energy: -1.330 local terms energy: -320.452747 where: bonds (distance) C4'-P energy: -63.056 bonds (distance) P-C4' energy: -61.516 flat angles C4'-P-C4' energy: -78.060 flat angles P-C4'-P energy: -44.828 tors. eta vs tors. theta energy: -72.993 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -1034.636202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.636202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.828118 (E_RNA) where: Base-Base interactions energy: -713.490 where: short stacking energy: -293.277 Base-Backbone interact. energy: 2.134 local terms energy: -334.471408 where: bonds (distance) C4'-P energy: -59.176 bonds (distance) P-C4' energy: -74.263 flat angles C4'-P-C4' energy: -75.131 flat angles P-C4'-P energy: -49.588 tors. eta vs tors. theta energy: -76.312 Dist. restrs. and SS energy: 11.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -982.378425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.378425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.784548 (E_RNA) where: Base-Base interactions energy: -687.909 where: short stacking energy: -276.252 Base-Backbone interact. energy: 2.212 local terms energy: -306.087145 where: bonds (distance) C4'-P energy: -62.342 bonds (distance) P-C4' energy: -63.048 flat angles C4'-P-C4' energy: -64.820 flat angles P-C4'-P energy: -41.927 tors. eta vs tors. theta energy: -73.951 Dist. restrs. and SS energy: 9.406 (S_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: 217 Temperature: 1.350000 Total energy: -995.090552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.090552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.992556 (E_RNA) where: Base-Base interactions energy: -690.931 where: short stacking energy: -277.967 Base-Backbone interact. energy: -1.532 local terms energy: -306.529305 where: bonds (distance) C4'-P energy: -54.953 bonds (distance) P-C4' energy: -63.304 flat angles C4'-P-C4' energy: -69.085 flat angles P-C4'-P energy: -49.414 tors. eta vs tors. theta energy: -69.773 Dist. restrs. and SS energy: 3.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1356.270230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.270230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.027221 (E_RNA) where: Base-Base interactions energy: -948.598 where: short stacking energy: -379.915 Base-Backbone interact. energy: 1.345 local terms energy: -409.774338 where: bonds (distance) C4'-P energy: -82.313 bonds (distance) P-C4' energy: -77.733 flat angles C4'-P-C4' energy: -88.170 flat angles P-C4'-P energy: -54.461 tors. eta vs tors. theta energy: -107.098 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1326.304543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.304543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.756213 (E_RNA) where: Base-Base interactions energy: -937.928 where: short stacking energy: -384.822 Base-Backbone interact. energy: -0.231 local terms energy: -390.596619 where: bonds (distance) C4'-P energy: -77.125 bonds (distance) P-C4' energy: -62.707 flat angles C4'-P-C4' energy: -84.585 flat angles P-C4'-P energy: -57.319 tors. eta vs tors. theta energy: -108.860 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -1281.527594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.527594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.322490 (E_RNA) where: Base-Base interactions energy: -899.165 where: short stacking energy: -378.144 Base-Backbone interact. energy: -0.950 local terms energy: -388.207180 where: bonds (distance) C4'-P energy: -64.736 bonds (distance) P-C4' energy: -77.803 flat angles C4'-P-C4' energy: -86.622 flat angles P-C4'-P energy: -54.336 tors. eta vs tors. theta energy: -104.711 Dist. restrs. and SS energy: 6.795 (S_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: 218 Temperature: 1.050000 Total energy: -1237.250187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.250187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.140821 (E_RNA) where: Base-Base interactions energy: -871.082 where: short stacking energy: -376.134 Base-Backbone interact. energy: -1.011 local terms energy: -368.048007 where: bonds (distance) C4'-P energy: -79.448 bonds (distance) P-C4' energy: -67.847 flat angles C4'-P-C4' energy: -69.973 flat angles P-C4'-P energy: -51.438 tors. eta vs tors. theta energy: -99.342 Dist. restrs. and SS energy: 2.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -1186.246144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.246144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.280196 (E_RNA) where: Base-Base interactions energy: -826.295 where: short stacking energy: -350.906 Base-Backbone interact. energy: -1.353 local terms energy: -360.631993 where: bonds (distance) C4'-P energy: -72.276 bonds (distance) P-C4' energy: -59.591 flat angles C4'-P-C4' energy: -79.505 flat angles P-C4'-P energy: -55.683 tors. eta vs tors. theta energy: -93.578 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -1165.117364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.117364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.331364 (E_RNA) where: Base-Base interactions energy: -828.180 where: short stacking energy: -327.481 Base-Backbone interact. energy: -1.263 local terms energy: -339.887689 where: bonds (distance) C4'-P energy: -66.897 bonds (distance) P-C4' energy: -70.637 flat angles C4'-P-C4' energy: -73.905 flat angles P-C4'-P energy: -49.994 tors. eta vs tors. theta energy: -78.454 Dist. restrs. and SS energy: 4.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -1072.618600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.618600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.447812 (E_RNA) where: Base-Base interactions energy: -755.944 where: short stacking energy: -298.176 Base-Backbone interact. energy: -0.961 local terms energy: -319.542613 where: bonds (distance) C4'-P energy: -68.262 bonds (distance) P-C4' energy: -76.501 flat angles C4'-P-C4' energy: -63.591 flat angles P-C4'-P energy: -46.563 tors. eta vs tors. theta energy: -64.626 Dist. restrs. and SS energy: 3.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -1009.247038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.247038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.291005 (E_RNA) where: Base-Base interactions energy: -700.097 where: short stacking energy: -287.861 Base-Backbone interact. energy: -2.480 local terms energy: -307.714211 where: bonds (distance) C4'-P energy: -58.122 bonds (distance) P-C4' energy: -68.261 flat angles C4'-P-C4' energy: -64.249 flat angles P-C4'-P energy: -47.796 tors. eta vs tors. theta energy: -69.286 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -959.599176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.599176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.742677 (E_RNA) where: Base-Base interactions energy: -667.272 where: short stacking energy: -256.313 Base-Backbone interact. energy: 0.383 local terms energy: -296.852931 where: bonds (distance) C4'-P energy: -57.505 bonds (distance) P-C4' energy: -73.443 flat angles C4'-P-C4' energy: -57.372 flat angles P-C4'-P energy: -39.933 tors. eta vs tors. theta energy: -68.599 Dist. restrs. and SS energy: 4.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -999.819617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.819617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.245912 (E_RNA) where: Base-Base interactions energy: -728.263 where: short stacking energy: -301.799 Base-Backbone interact. energy: 2.216 local terms energy: -278.198855 where: bonds (distance) C4'-P energy: -51.663 bonds (distance) P-C4' energy: -59.141 flat angles C4'-P-C4' energy: -63.977 flat angles P-C4'-P energy: -36.430 tors. eta vs tors. theta energy: -66.987 Dist. restrs. and SS energy: 4.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1370.020202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.020202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.684173 (E_RNA) where: Base-Base interactions energy: -978.624 where: short stacking energy: -411.131 Base-Backbone interact. energy: -2.371 local terms energy: -393.689461 where: bonds (distance) C4'-P energy: -66.838 bonds (distance) P-C4' energy: -80.772 flat angles C4'-P-C4' energy: -88.383 flat angles P-C4'-P energy: -47.490 tors. eta vs tors. theta energy: -110.206 Dist. restrs. and SS energy: 4.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1341.984915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.984915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.587961 (E_RNA) where: Base-Base interactions energy: -943.539 where: short stacking energy: -386.657 Base-Backbone interact. energy: 0.853 local terms energy: -401.901941 where: bonds (distance) C4'-P energy: -68.056 bonds (distance) P-C4' energy: -78.206 flat angles C4'-P-C4' energy: -83.937 flat angles P-C4'-P energy: -61.819 tors. eta vs tors. theta energy: -109.883 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -1289.061262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.061262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.923037 (E_RNA) where: Base-Base interactions energy: -903.498 where: short stacking energy: -365.012 Base-Backbone interact. energy: -2.653 local terms energy: -389.772603 where: bonds (distance) C4'-P energy: -71.631 bonds (distance) P-C4' energy: -73.540 flat angles C4'-P-C4' energy: -75.571 flat angles P-C4'-P energy: -68.397 tors. eta vs tors. theta energy: -100.633 Dist. restrs. and SS energy: 6.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -1225.997425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.997425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.047084 (E_RNA) where: Base-Base interactions energy: -889.266 where: short stacking energy: -379.648 Base-Backbone interact. energy: -0.001 local terms energy: -341.780125 where: bonds (distance) C4'-P energy: -60.799 bonds (distance) P-C4' energy: -66.485 flat angles C4'-P-C4' energy: -58.043 flat angles P-C4'-P energy: -50.491 tors. eta vs tors. theta energy: -105.963 Dist. restrs. and SS energy: 5.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -1198.755442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.755442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.574470 (E_RNA) where: Base-Base interactions energy: -855.501 where: short stacking energy: -362.544 Base-Backbone interact. energy: -1.907 local terms energy: -344.167190 where: bonds (distance) C4'-P energy: -59.259 bonds (distance) P-C4' energy: -77.147 flat angles C4'-P-C4' energy: -69.079 flat angles P-C4'-P energy: -48.848 tors. eta vs tors. theta energy: -89.834 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -1158.482360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.482360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.704738 (E_RNA) where: Base-Base interactions energy: -837.331 where: short stacking energy: -324.141 Base-Backbone interact. energy: 1.310 local terms energy: -324.683264 where: bonds (distance) C4'-P energy: -58.179 bonds (distance) P-C4' energy: -70.334 flat angles C4'-P-C4' energy: -65.134 flat angles P-C4'-P energy: -48.228 tors. eta vs tors. theta energy: -82.807 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -1073.288387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.288387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.176327 (E_RNA) where: Base-Base interactions energy: -768.393 where: short stacking energy: -306.592 Base-Backbone interact. energy: 2.624 local terms energy: -309.407656 where: bonds (distance) C4'-P energy: -60.247 bonds (distance) P-C4' energy: -50.046 flat angles C4'-P-C4' energy: -73.405 flat angles P-C4'-P energy: -43.057 tors. eta vs tors. theta energy: -82.652 Dist. restrs. and SS energy: 1.888 (S_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: 219 Temperature: 1.250000 Total energy: -1007.565878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.565878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.866215 (E_RNA) where: Base-Base interactions energy: -725.982 where: short stacking energy: -300.206 Base-Backbone interact. energy: -0.623 local terms energy: -286.261125 where: bonds (distance) C4'-P energy: -57.818 bonds (distance) P-C4' energy: -56.745 flat angles C4'-P-C4' energy: -70.165 flat angles P-C4'-P energy: -33.071 tors. eta vs tors. theta energy: -68.463 Dist. restrs. and SS energy: 5.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -988.760985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.760985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.911902 (E_RNA) where: Base-Base interactions energy: -695.550 where: short stacking energy: -278.210 Base-Backbone interact. energy: 0.097 local terms energy: -296.458522 where: bonds (distance) C4'-P energy: -61.627 bonds (distance) P-C4' energy: -63.056 flat angles C4'-P-C4' energy: -70.193 flat angles P-C4'-P energy: -39.333 tors. eta vs tors. theta energy: -62.250 Dist. restrs. and SS energy: 3.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -974.106753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.106753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.928666 (E_RNA) where: Base-Base interactions energy: -693.400 where: short stacking energy: -270.684 Base-Backbone interact. energy: -2.954 local terms energy: -285.575029 where: bonds (distance) C4'-P energy: -44.097 bonds (distance) P-C4' energy: -69.027 flat angles C4'-P-C4' energy: -65.124 flat angles P-C4'-P energy: -48.764 tors. eta vs tors. theta energy: -58.563 Dist. restrs. and SS energy: 7.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1359.033511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.033511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.919046 (E_RNA) where: Base-Base interactions energy: -960.237 where: short stacking energy: -390.735 Base-Backbone interact. energy: -2.292 local terms energy: -399.390000 where: bonds (distance) C4'-P energy: -73.719 bonds (distance) P-C4' energy: -76.647 flat angles C4'-P-C4' energy: -91.511 flat angles P-C4'-P energy: -52.949 tors. eta vs tors. theta energy: -104.564 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1364.552405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.552405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.991164 (E_RNA) where: Base-Base interactions energy: -951.088 where: short stacking energy: -392.706 Base-Backbone interact. energy: -0.637 local terms energy: -414.266012 where: bonds (distance) C4'-P energy: -70.863 bonds (distance) P-C4' energy: -77.306 flat angles C4'-P-C4' energy: -89.537 flat angles P-C4'-P energy: -61.865 tors. eta vs tors. theta energy: -114.695 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -1288.808331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.808331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.391983 (E_RNA) where: Base-Base interactions energy: -891.857 where: short stacking energy: -394.525 Base-Backbone interact. energy: -1.193 local terms energy: -397.341790 where: bonds (distance) C4'-P energy: -73.199 bonds (distance) P-C4' energy: -70.674 flat angles C4'-P-C4' energy: -82.558 flat angles P-C4'-P energy: -57.523 tors. eta vs tors. theta energy: -113.388 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -1244.073371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.073371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.455605 (E_RNA) where: Base-Base interactions energy: -891.259 where: short stacking energy: -364.556 Base-Backbone interact. energy: 1.529 local terms energy: -361.725151 where: bonds (distance) C4'-P energy: -67.245 bonds (distance) P-C4' energy: -61.885 flat angles C4'-P-C4' energy: -78.647 flat angles P-C4'-P energy: -50.688 tors. eta vs tors. theta energy: -103.260 Dist. restrs. and SS energy: 7.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -1200.500661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.500661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.135592 (E_RNA) where: Base-Base interactions energy: -862.810 where: short stacking energy: -360.679 Base-Backbone interact. energy: -1.506 local terms energy: -337.820051 where: bonds (distance) C4'-P energy: -57.410 bonds (distance) P-C4' energy: -62.778 flat angles C4'-P-C4' energy: -76.868 flat angles P-C4'-P energy: -45.069 tors. eta vs tors. theta energy: -95.696 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -1123.952514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.952514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.589425 (E_RNA) where: Base-Base interactions energy: -804.027 where: short stacking energy: -334.539 Base-Backbone interact. energy: 0.298 local terms energy: -321.859913 where: bonds (distance) C4'-P energy: -65.142 bonds (distance) P-C4' energy: -72.023 flat angles C4'-P-C4' energy: -74.914 flat angles P-C4'-P energy: -33.916 tors. eta vs tors. theta energy: -75.865 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -1128.831976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.831976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.757969 (E_RNA) where: Base-Base interactions energy: -805.882 where: short stacking energy: -326.805 Base-Backbone interact. energy: -1.920 local terms energy: -321.955244 where: bonds (distance) C4'-P energy: -58.774 bonds (distance) P-C4' energy: -63.548 flat angles C4'-P-C4' energy: -69.923 flat angles P-C4'-P energy: -44.787 tors. eta vs tors. theta energy: -84.923 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -1016.834328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.834328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.270632 (E_RNA) where: Base-Base interactions energy: -715.618 where: short stacking energy: -291.452 Base-Backbone interact. energy: 0.852 local terms energy: -304.504759 where: bonds (distance) C4'-P energy: -58.880 bonds (distance) P-C4' energy: -71.926 flat angles C4'-P-C4' energy: -69.542 flat angles P-C4'-P energy: -31.768 tors. eta vs tors. theta energy: -72.390 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -996.745203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.745203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.970065 (E_RNA) where: Base-Base interactions energy: -711.564 where: short stacking energy: -286.298 Base-Backbone interact. energy: 2.314 local terms energy: -292.720350 where: bonds (distance) C4'-P energy: -57.512 bonds (distance) P-C4' energy: -54.865 flat angles C4'-P-C4' energy: -74.332 flat angles P-C4'-P energy: -36.816 tors. eta vs tors. theta energy: -69.194 Dist. restrs. and SS energy: 5.225 (S_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: 220 Temperature: 1.350000 Total energy: -960.791650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.791650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.266111 (E_RNA) where: Base-Base interactions energy: -675.835 where: short stacking energy: -277.835 Base-Backbone interact. energy: 1.414 local terms energy: -293.845211 where: bonds (distance) C4'-P energy: -65.980 bonds (distance) P-C4' energy: -64.643 flat angles C4'-P-C4' energy: -55.370 flat angles P-C4'-P energy: -40.217 tors. eta vs tors. theta energy: -67.634 Dist. restrs. and SS energy: 7.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1352.493662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.493662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.947338 (E_RNA) where: Base-Base interactions energy: -965.626 where: short stacking energy: -408.085 Base-Backbone interact. energy: -1.845 local terms energy: -387.476733 where: bonds (distance) C4'-P energy: -67.409 bonds (distance) P-C4' energy: -72.139 flat angles C4'-P-C4' energy: -85.511 flat angles P-C4'-P energy: -52.060 tors. eta vs tors. theta energy: -110.357 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1344.051795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.051795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.612018 (E_RNA) where: Base-Base interactions energy: -951.023 where: short stacking energy: -390.311 Base-Backbone interact. energy: 0.131 local terms energy: -393.719867 where: bonds (distance) C4'-P energy: -67.406 bonds (distance) P-C4' energy: -76.950 flat angles C4'-P-C4' energy: -82.367 flat angles P-C4'-P energy: -56.222 tors. eta vs tors. theta energy: -110.775 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -1282.909017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.909017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.548506 (E_RNA) where: Base-Base interactions energy: -891.507 where: short stacking energy: -392.183 Base-Backbone interact. energy: 0.112 local terms energy: -392.153376 where: bonds (distance) C4'-P energy: -66.839 bonds (distance) P-C4' energy: -81.040 flat angles C4'-P-C4' energy: -78.474 flat angles P-C4'-P energy: -59.111 tors. eta vs tors. theta energy: -106.689 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -1226.792779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.792779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.717388 (E_RNA) where: Base-Base interactions energy: -861.595 where: short stacking energy: -352.350 Base-Backbone interact. energy: -1.164 local terms energy: -376.958128 where: bonds (distance) C4'-P energy: -80.318 bonds (distance) P-C4' energy: -73.079 flat angles C4'-P-C4' energy: -82.393 flat angles P-C4'-P energy: -53.433 tors. eta vs tors. theta energy: -87.735 Dist. restrs. and SS energy: 12.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -1193.930152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.930152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.760535 (E_RNA) where: Base-Base interactions energy: -842.785 where: short stacking energy: -357.951 Base-Backbone interact. energy: -0.926 local terms energy: -352.049765 where: bonds (distance) C4'-P energy: -60.897 bonds (distance) P-C4' energy: -57.284 flat angles C4'-P-C4' energy: -77.827 flat angles P-C4'-P energy: -58.562 tors. eta vs tors. theta energy: -97.480 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -1157.014339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.014339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.395979 (E_RNA) where: Base-Base interactions energy: -818.857 where: short stacking energy: -325.840 Base-Backbone interact. energy: -1.002 local terms energy: -338.537162 where: bonds (distance) C4'-P energy: -64.339 bonds (distance) P-C4' energy: -70.758 flat angles C4'-P-C4' energy: -74.107 flat angles P-C4'-P energy: -39.390 tors. eta vs tors. theta energy: -89.943 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -1074.673565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.673565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.741001 (E_RNA) where: Base-Base interactions energy: -754.070 where: short stacking energy: -292.510 Base-Backbone interact. energy: -0.947 local terms energy: -321.723851 where: bonds (distance) C4'-P energy: -74.110 bonds (distance) P-C4' energy: -55.828 flat angles C4'-P-C4' energy: -72.755 flat angles P-C4'-P energy: -45.514 tors. eta vs tors. theta energy: -73.516 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -1035.927001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.927001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.176221 (E_RNA) where: Base-Base interactions energy: -750.914 where: short stacking energy: -301.130 Base-Backbone interact. energy: -0.807 local terms energy: -290.455027 where: bonds (distance) C4'-P energy: -50.025 bonds (distance) P-C4' energy: -50.930 flat angles C4'-P-C4' energy: -74.956 flat angles P-C4'-P energy: -47.952 tors. eta vs tors. theta energy: -66.593 Dist. restrs. and SS energy: 6.249 (S_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: 221 Temperature: 1.300000 Total energy: -974.050666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.050666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.984716 (E_RNA) where: Base-Base interactions energy: -689.306 where: short stacking energy: -279.674 Base-Backbone interact. energy: -1.091 local terms energy: -287.587718 where: bonds (distance) C4'-P energy: -61.759 bonds (distance) P-C4' energy: -61.188 flat angles C4'-P-C4' energy: -72.700 flat angles P-C4'-P energy: -37.246 tors. eta vs tors. theta energy: -54.694 Dist. restrs. and SS energy: 3.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -928.982304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.982304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.114564 (E_RNA) where: Base-Base interactions energy: -670.031 where: short stacking energy: -256.009 Base-Backbone interact. energy: -1.771 local terms energy: -261.312858 where: bonds (distance) C4'-P energy: -42.545 bonds (distance) P-C4' energy: -64.918 flat angles C4'-P-C4' energy: -65.221 flat angles P-C4'-P energy: -37.879 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 4.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1400.494726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.494726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.282333 (E_RNA) where: Base-Base interactions energy: -984.908 where: short stacking energy: -403.444 Base-Backbone interact. energy: 2.328 local terms energy: -419.703141 where: bonds (distance) C4'-P energy: -81.837 bonds (distance) P-C4' energy: -71.645 flat angles C4'-P-C4' energy: -87.196 flat angles P-C4'-P energy: -67.941 tors. eta vs tors. theta energy: -111.084 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1310.344814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.344814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.076918 (E_RNA) where: Base-Base interactions energy: -937.822 where: short stacking energy: -394.071 Base-Backbone interact. energy: 6.518 local terms energy: -381.773219 where: bonds (distance) C4'-P energy: -72.455 bonds (distance) P-C4' energy: -73.225 flat angles C4'-P-C4' energy: -80.658 flat angles P-C4'-P energy: -55.715 tors. eta vs tors. theta energy: -99.719 Dist. restrs. and SS energy: 2.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -1267.205375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.205375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.096348 (E_RNA) where: Base-Base interactions energy: -892.817 where: short stacking energy: -400.164 Base-Backbone interact. energy: -0.137 local terms energy: -379.142863 where: bonds (distance) C4'-P energy: -67.086 bonds (distance) P-C4' energy: -74.692 flat angles C4'-P-C4' energy: -80.472 flat angles P-C4'-P energy: -46.783 tors. eta vs tors. theta energy: -110.110 Dist. restrs. and SS energy: 4.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -1233.967316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.967316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.943747 (E_RNA) where: Base-Base interactions energy: -882.470 where: short stacking energy: -353.913 Base-Backbone interact. energy: -1.374 local terms energy: -358.099799 where: bonds (distance) C4'-P energy: -71.029 bonds (distance) P-C4' energy: -63.221 flat angles C4'-P-C4' energy: -83.832 flat angles P-C4'-P energy: -43.763 tors. eta vs tors. theta energy: -96.255 Dist. restrs. and SS energy: 7.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -1203.524399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.524399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.843186 (E_RNA) where: Base-Base interactions energy: -850.980 where: short stacking energy: -343.737 Base-Backbone interact. energy: -0.504 local terms energy: -354.359724 where: bonds (distance) C4'-P energy: -71.756 bonds (distance) P-C4' energy: -65.967 flat angles C4'-P-C4' energy: -64.799 flat angles P-C4'-P energy: -57.420 tors. eta vs tors. theta energy: -94.419 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -1139.920228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.920228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.611653 (E_RNA) where: Base-Base interactions energy: -807.327 where: short stacking energy: -313.956 Base-Backbone interact. energy: -2.104 local terms energy: -334.179865 where: bonds (distance) C4'-P energy: -55.377 bonds (distance) P-C4' energy: -70.687 flat angles C4'-P-C4' energy: -82.906 flat angles P-C4'-P energy: -43.832 tors. eta vs tors. theta energy: -81.377 Dist. restrs. and SS energy: 3.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -1078.847465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.847465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.178105 (E_RNA) where: Base-Base interactions energy: -736.962 where: short stacking energy: -313.816 Base-Backbone interact. energy: 0.619 local terms energy: -344.835274 where: bonds (distance) C4'-P energy: -68.425 bonds (distance) P-C4' energy: -69.888 flat angles C4'-P-C4' energy: -76.666 flat angles P-C4'-P energy: -41.722 tors. eta vs tors. theta energy: -88.135 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -1049.211220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.211220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.128000 (E_RNA) where: Base-Base interactions energy: -741.313 where: short stacking energy: -298.107 Base-Backbone interact. energy: -1.485 local terms energy: -312.330128 where: bonds (distance) C4'-P energy: -60.684 bonds (distance) P-C4' energy: -53.378 flat angles C4'-P-C4' energy: -76.635 flat angles P-C4'-P energy: -43.498 tors. eta vs tors. theta energy: -78.134 Dist. restrs. and SS energy: 5.917 (S_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: 222 Temperature: 1.300000 Total energy: -990.212819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.212819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.539678 (E_RNA) where: Base-Base interactions energy: -710.031 where: short stacking energy: -292.204 Base-Backbone interact. energy: 1.153 local terms energy: -290.661762 where: bonds (distance) C4'-P energy: -51.045 bonds (distance) P-C4' energy: -63.816 flat angles C4'-P-C4' energy: -66.167 flat angles P-C4'-P energy: -39.666 tors. eta vs tors. theta energy: -69.967 Dist. restrs. and SS energy: 9.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -946.850551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.850551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.498584 (E_RNA) where: Base-Base interactions energy: -663.209 where: short stacking energy: -266.822 Base-Backbone interact. energy: -0.029 local terms energy: -290.259995 where: bonds (distance) C4'-P energy: -61.513 bonds (distance) P-C4' energy: -60.837 flat angles C4'-P-C4' energy: -66.751 flat angles P-C4'-P energy: -49.554 tors. eta vs tors. theta energy: -51.605 Dist. restrs. and SS energy: 6.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1384.273677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.273677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.168306 (E_RNA) where: Base-Base interactions energy: -989.547 where: short stacking energy: -418.836 Base-Backbone interact. energy: -2.871 local terms energy: -393.750470 where: bonds (distance) C4'-P energy: -75.541 bonds (distance) P-C4' energy: -72.953 flat angles C4'-P-C4' energy: -85.461 flat angles P-C4'-P energy: -46.840 tors. eta vs tors. theta energy: -112.956 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1277.801500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.801500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.590000 (E_RNA) where: Base-Base interactions energy: -892.943 where: short stacking energy: -395.386 Base-Backbone interact. energy: -1.031 local terms energy: -391.616511 where: bonds (distance) C4'-P energy: -66.570 bonds (distance) P-C4' energy: -78.468 flat angles C4'-P-C4' energy: -85.717 flat angles P-C4'-P energy: -57.754 tors. eta vs tors. theta energy: -103.107 Dist. restrs. and SS energy: 7.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -1276.384059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.384059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.537144 (E_RNA) where: Base-Base interactions energy: -910.257 where: short stacking energy: -388.827 Base-Backbone interact. energy: 0.690 local terms energy: -368.970452 where: bonds (distance) C4'-P energy: -70.773 bonds (distance) P-C4' energy: -62.134 flat angles C4'-P-C4' energy: -83.422 flat angles P-C4'-P energy: -50.841 tors. eta vs tors. theta energy: -101.800 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -1259.703563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.703563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.375938 (E_RNA) where: Base-Base interactions energy: -890.082 where: short stacking energy: -361.826 Base-Backbone interact. energy: -0.822 local terms energy: -374.471295 where: bonds (distance) C4'-P energy: -74.986 bonds (distance) P-C4' energy: -75.476 flat angles C4'-P-C4' energy: -76.551 flat angles P-C4'-P energy: -45.718 tors. eta vs tors. theta energy: -101.740 Dist. restrs. and SS energy: 5.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -1218.426588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.426588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.814032 (E_RNA) where: Base-Base interactions energy: -852.852 where: short stacking energy: -359.301 Base-Backbone interact. energy: 0.615 local terms energy: -370.577162 where: bonds (distance) C4'-P energy: -68.151 bonds (distance) P-C4' energy: -63.822 flat angles C4'-P-C4' energy: -84.707 flat angles P-C4'-P energy: -52.684 tors. eta vs tors. theta energy: -101.214 Dist. restrs. and SS energy: 4.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -1127.575773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.575773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.927018 (E_RNA) where: Base-Base interactions energy: -813.321 where: short stacking energy: -340.942 Base-Backbone interact. energy: 0.082 local terms energy: -320.688145 where: bonds (distance) C4'-P energy: -63.811 bonds (distance) P-C4' energy: -68.709 flat angles C4'-P-C4' energy: -63.417 flat angles P-C4'-P energy: -36.907 tors. eta vs tors. theta energy: -87.844 Dist. restrs. and SS energy: 6.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -1098.042703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.042703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.011753 (E_RNA) where: Base-Base interactions energy: -772.308 where: short stacking energy: -328.180 Base-Backbone interact. energy: 3.252 local terms energy: -331.956016 where: bonds (distance) C4'-P energy: -75.718 bonds (distance) P-C4' energy: -61.998 flat angles C4'-P-C4' energy: -74.329 flat angles P-C4'-P energy: -40.218 tors. eta vs tors. theta energy: -79.693 Dist. restrs. and SS energy: 2.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -1019.996123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.996123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.139917 (E_RNA) where: Base-Base interactions energy: -697.352 where: short stacking energy: -272.938 Base-Backbone interact. energy: -1.454 local terms energy: -322.334249 where: bonds (distance) C4'-P energy: -64.633 bonds (distance) P-C4' energy: -77.093 flat angles C4'-P-C4' energy: -76.664 flat angles P-C4'-P energy: -39.907 tors. eta vs tors. theta energy: -64.038 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -1018.207281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.207281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.729829 (E_RNA) where: Base-Base interactions energy: -739.392 where: short stacking energy: -281.971 Base-Backbone interact. energy: -1.743 local terms energy: -280.595179 where: bonds (distance) C4'-P energy: -59.640 bonds (distance) P-C4' energy: -51.150 flat angles C4'-P-C4' energy: -67.352 flat angles P-C4'-P energy: -39.898 tors. eta vs tors. theta energy: -62.555 Dist. restrs. and SS energy: 3.523 (S_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: 223 Temperature: 1.350000 Total energy: -970.188552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.188552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.538225 (E_RNA) where: Base-Base interactions energy: -715.596 where: short stacking energy: -291.236 Base-Backbone interact. energy: -1.766 local terms energy: -263.176026 where: bonds (distance) C4'-P energy: -54.270 bonds (distance) P-C4' energy: -58.097 flat angles C4'-P-C4' energy: -62.865 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -68.127 Dist. restrs. and SS energy: 10.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1390.860488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.860488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.816024 (E_RNA) where: Base-Base interactions energy: -992.600 where: short stacking energy: -411.729 Base-Backbone interact. energy: 1.016 local terms energy: -401.231796 where: bonds (distance) C4'-P energy: -84.764 bonds (distance) P-C4' energy: -64.322 flat angles C4'-P-C4' energy: -86.101 flat angles P-C4'-P energy: -49.893 tors. eta vs tors. theta energy: -116.151 Dist. restrs. and SS energy: 1.956 (S_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: 224 Temperature: 0.950000 Total energy: -1311.752692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.752692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.602621 (E_RNA) where: Base-Base interactions energy: -923.247 where: short stacking energy: -393.808 Base-Backbone interact. energy: 2.516 local terms energy: -395.871998 where: bonds (distance) C4'-P energy: -66.369 bonds (distance) P-C4' energy: -72.132 flat angles C4'-P-C4' energy: -94.033 flat angles P-C4'-P energy: -53.312 tors. eta vs tors. theta energy: -110.026 Dist. restrs. and SS energy: 4.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -1274.393818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.393818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.720919 (E_RNA) where: Base-Base interactions energy: -894.856 where: short stacking energy: -387.227 Base-Backbone interact. energy: -0.482 local terms energy: -381.383059 where: bonds (distance) C4'-P energy: -82.271 bonds (distance) P-C4' energy: -67.153 flat angles C4'-P-C4' energy: -77.452 flat angles P-C4'-P energy: -54.334 tors. eta vs tors. theta energy: -100.172 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -1264.641470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.641470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.255900 (E_RNA) where: Base-Base interactions energy: -892.016 where: short stacking energy: -365.306 Base-Backbone interact. energy: -1.130 local terms energy: -378.109082 where: bonds (distance) C4'-P energy: -66.650 bonds (distance) P-C4' energy: -77.615 flat angles C4'-P-C4' energy: -72.129 flat angles P-C4'-P energy: -48.870 tors. eta vs tors. theta energy: -112.844 Dist. restrs. and SS energy: 6.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -1175.325564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.325564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.585735 (E_RNA) where: Base-Base interactions energy: -809.455 where: short stacking energy: -338.497 Base-Backbone interact. energy: 0.471 local terms energy: -367.601857 where: bonds (distance) C4'-P energy: -68.604 bonds (distance) P-C4' energy: -66.973 flat angles C4'-P-C4' energy: -78.084 flat angles P-C4'-P energy: -60.305 tors. eta vs tors. theta energy: -93.636 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -1167.711700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.711700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.363875 (E_RNA) where: Base-Base interactions energy: -814.801 where: short stacking energy: -327.698 Base-Backbone interact. energy: 0.658 local terms energy: -357.220380 where: bonds (distance) C4'-P energy: -60.805 bonds (distance) P-C4' energy: -68.302 flat angles C4'-P-C4' energy: -83.762 flat angles P-C4'-P energy: -47.257 tors. eta vs tors. theta energy: -97.095 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -1073.353386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.353386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.219590 (E_RNA) where: Base-Base interactions energy: -783.150 where: short stacking energy: -311.234 Base-Backbone interact. energy: -2.674 local terms energy: -290.395177 where: bonds (distance) C4'-P energy: -53.948 bonds (distance) P-C4' energy: -60.459 flat angles C4'-P-C4' energy: -73.598 flat angles P-C4'-P energy: -38.002 tors. eta vs tors. theta energy: -64.388 Dist. restrs. and SS energy: 2.866 (S_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: 224 Temperature: 1.250000 Total energy: -1045.601222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.601222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.996351 (E_RNA) where: Base-Base interactions energy: -734.599 where: short stacking energy: -315.319 Base-Backbone interact. energy: 0.646 local terms energy: -317.044022 where: bonds (distance) C4'-P energy: -65.968 bonds (distance) P-C4' energy: -69.912 flat angles C4'-P-C4' energy: -52.858 flat angles P-C4'-P energy: -39.621 tors. eta vs tors. theta energy: -88.686 Dist. restrs. and SS energy: 5.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -998.499598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.499598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.883057 (E_RNA) where: Base-Base interactions energy: -689.951 where: short stacking energy: -262.193 Base-Backbone interact. energy: -0.707 local terms energy: -313.224680 where: bonds (distance) C4'-P energy: -66.823 bonds (distance) P-C4' energy: -73.712 flat angles C4'-P-C4' energy: -74.009 flat angles P-C4'-P energy: -37.346 tors. eta vs tors. theta energy: -61.335 Dist. restrs. and SS energy: 5.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -918.642801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.642801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.832878 (E_RNA) where: Base-Base interactions energy: -653.219 where: short stacking energy: -251.018 Base-Backbone interact. energy: -1.431 local terms energy: -267.182051 where: bonds (distance) C4'-P energy: -62.343 bonds (distance) P-C4' energy: -55.076 flat angles C4'-P-C4' energy: -50.985 flat angles P-C4'-P energy: -48.133 tors. eta vs tors. theta energy: -50.644 Dist. restrs. and SS energy: 3.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1383.379508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.379508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.762811 (E_RNA) where: Base-Base interactions energy: -979.420 where: short stacking energy: -391.494 Base-Backbone interact. energy: -2.493 local terms energy: -401.849922 where: bonds (distance) C4'-P energy: -66.849 bonds (distance) P-C4' energy: -82.873 flat angles C4'-P-C4' energy: -86.674 flat angles P-C4'-P energy: -56.627 tors. eta vs tors. theta energy: -108.826 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1315.319216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.319216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.400806 (E_RNA) where: Base-Base interactions energy: -923.312 where: short stacking energy: -381.915 Base-Backbone interact. energy: -0.113 local terms energy: -393.975300 where: bonds (distance) C4'-P energy: -74.025 bonds (distance) P-C4' energy: -71.648 flat angles C4'-P-C4' energy: -91.091 flat angles P-C4'-P energy: -58.129 tors. eta vs tors. theta energy: -99.081 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -1271.218960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.218960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.508316 (E_RNA) where: Base-Base interactions energy: -883.470 where: short stacking energy: -375.841 Base-Backbone interact. energy: 0.882 local terms energy: -392.919769 where: bonds (distance) C4'-P energy: -67.917 bonds (distance) P-C4' energy: -74.597 flat angles C4'-P-C4' energy: -86.315 flat angles P-C4'-P energy: -55.479 tors. eta vs tors. theta energy: -108.612 Dist. restrs. and SS energy: 4.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -1253.372162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.372162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.321708 (E_RNA) where: Base-Base interactions energy: -881.387 where: short stacking energy: -374.529 Base-Backbone interact. energy: 1.875 local terms energy: -378.810264 where: bonds (distance) C4'-P energy: -59.782 bonds (distance) P-C4' energy: -68.821 flat angles C4'-P-C4' energy: -89.704 flat angles P-C4'-P energy: -55.720 tors. eta vs tors. theta energy: -104.783 Dist. restrs. and SS energy: 4.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -1153.334098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.334098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.230077 (E_RNA) where: Base-Base interactions energy: -817.536 where: short stacking energy: -333.395 Base-Backbone interact. energy: 1.850 local terms energy: -338.544570 where: bonds (distance) C4'-P energy: -60.374 bonds (distance) P-C4' energy: -68.717 flat angles C4'-P-C4' energy: -75.233 flat angles P-C4'-P energy: -54.193 tors. eta vs tors. theta energy: -80.027 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -1169.446675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.446675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.067287 (E_RNA) where: Base-Base interactions energy: -838.560 where: short stacking energy: -341.342 Base-Backbone interact. energy: -2.693 local terms energy: -330.813495 where: bonds (distance) C4'-P energy: -62.636 bonds (distance) P-C4' energy: -60.499 flat angles C4'-P-C4' energy: -74.909 flat angles P-C4'-P energy: -44.818 tors. eta vs tors. theta energy: -87.951 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -1077.573105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.573105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.421127 (E_RNA) where: Base-Base interactions energy: -756.632 where: short stacking energy: -309.247 Base-Backbone interact. energy: -1.995 local terms energy: -324.793252 where: bonds (distance) C4'-P energy: -62.081 bonds (distance) P-C4' energy: -61.637 flat angles C4'-P-C4' energy: -67.334 flat angles P-C4'-P energy: -54.861 tors. eta vs tors. theta energy: -78.881 Dist. restrs. and SS energy: 5.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -1065.433206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.433206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.014588 (E_RNA) where: Base-Base interactions energy: -740.392 where: short stacking energy: -306.631 Base-Backbone interact. energy: -1.455 local terms energy: -326.167371 where: bonds (distance) C4'-P energy: -59.288 bonds (distance) P-C4' energy: -65.890 flat angles C4'-P-C4' energy: -78.616 flat angles P-C4'-P energy: -51.404 tors. eta vs tors. theta energy: -70.971 Dist. restrs. and SS energy: 2.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -1022.867215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.867215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.741019 (E_RNA) where: Base-Base interactions energy: -750.442 where: short stacking energy: -311.940 Base-Backbone interact. energy: 5.130 local terms energy: -281.428893 where: bonds (distance) C4'-P energy: -53.229 bonds (distance) P-C4' energy: -53.371 flat angles C4'-P-C4' energy: -54.659 flat angles P-C4'-P energy: -43.206 tors. eta vs tors. theta energy: -76.964 Dist. restrs. and SS energy: 3.874 (S_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: 225 Temperature: 1.350000 Total energy: -945.277440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.277440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.557149 (E_RNA) where: Base-Base interactions energy: -658.901 where: short stacking energy: -261.837 Base-Backbone interact. energy: -0.905 local terms energy: -292.751660 where: bonds (distance) C4'-P energy: -61.297 bonds (distance) P-C4' energy: -60.641 flat angles C4'-P-C4' energy: -67.266 flat angles P-C4'-P energy: -49.248 tors. eta vs tors. theta energy: -54.301 Dist. restrs. and SS energy: 7.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1375.264174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.264174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.837595 (E_RNA) where: Base-Base interactions energy: -992.317 where: short stacking energy: -403.602 Base-Backbone interact. energy: -1.393 local terms energy: -383.127595 where: bonds (distance) C4'-P energy: -73.903 bonds (distance) P-C4' energy: -66.581 flat angles C4'-P-C4' energy: -86.211 flat angles P-C4'-P energy: -48.638 tors. eta vs tors. theta energy: -107.795 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1296.291606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.291606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.501298 (E_RNA) where: Base-Base interactions energy: -916.075 where: short stacking energy: -382.927 Base-Backbone interact. energy: -0.530 local terms energy: -381.896007 where: bonds (distance) C4'-P energy: -75.650 bonds (distance) P-C4' energy: -73.900 flat angles C4'-P-C4' energy: -81.486 flat angles P-C4'-P energy: -56.930 tors. eta vs tors. theta energy: -93.931 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -1290.108817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.108817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.272012 (E_RNA) where: Base-Base interactions energy: -935.102 where: short stacking energy: -391.627 Base-Backbone interact. energy: -1.305 local terms energy: -360.865462 where: bonds (distance) C4'-P energy: -59.669 bonds (distance) P-C4' energy: -73.373 flat angles C4'-P-C4' energy: -69.365 flat angles P-C4'-P energy: -51.855 tors. eta vs tors. theta energy: -106.604 Dist. restrs. and SS energy: 7.163 (S_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: 226 Temperature: 1.050000 Total energy: -1223.102167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.102167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.651655 (E_RNA) where: Base-Base interactions energy: -837.585 where: short stacking energy: -362.391 Base-Backbone interact. energy: -0.195 local terms energy: -389.871955 where: bonds (distance) C4'-P energy: -80.702 bonds (distance) P-C4' energy: -72.576 flat angles C4'-P-C4' energy: -85.230 flat angles P-C4'-P energy: -51.725 tors. eta vs tors. theta energy: -99.639 Dist. restrs. and SS energy: 4.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -1203.247472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.247472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.083506 (E_RNA) where: Base-Base interactions energy: -857.876 where: short stacking energy: -338.935 Base-Backbone interact. energy: 0.291 local terms energy: -351.498605 where: bonds (distance) C4'-P energy: -71.609 bonds (distance) P-C4' energy: -75.347 flat angles C4'-P-C4' energy: -72.147 flat angles P-C4'-P energy: -48.633 tors. eta vs tors. theta energy: -83.763 Dist. restrs. and SS energy: 5.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -1147.818042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.818042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.530236 (E_RNA) where: Base-Base interactions energy: -799.602 where: short stacking energy: -320.073 Base-Backbone interact. energy: 0.449 local terms energy: -350.377914 where: bonds (distance) C4'-P energy: -67.322 bonds (distance) P-C4' energy: -66.141 flat angles C4'-P-C4' energy: -79.095 flat angles P-C4'-P energy: -49.556 tors. eta vs tors. theta energy: -88.264 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -1084.467536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.467536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.520861 (E_RNA) where: Base-Base interactions energy: -794.786 where: short stacking energy: -312.193 Base-Backbone interact. energy: 2.352 local terms energy: -294.086675 where: bonds (distance) C4'-P energy: -64.919 bonds (distance) P-C4' energy: -51.332 flat angles C4'-P-C4' energy: -67.648 flat angles P-C4'-P energy: -44.862 tors. eta vs tors. theta energy: -65.325 Dist. restrs. and SS energy: 2.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -1066.468962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.468962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.350458 (E_RNA) where: Base-Base interactions energy: -757.504 where: short stacking energy: -305.425 Base-Backbone interact. energy: -0.880 local terms energy: -309.966128 where: bonds (distance) C4'-P energy: -58.082 bonds (distance) P-C4' energy: -66.657 flat angles C4'-P-C4' energy: -74.768 flat angles P-C4'-P energy: -39.151 tors. eta vs tors. theta energy: -71.309 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -967.229226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.229226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.261419 (E_RNA) where: Base-Base interactions energy: -679.255 where: short stacking energy: -275.452 Base-Backbone interact. energy: -1.071 local terms energy: -290.935232 where: bonds (distance) C4'-P energy: -55.137 bonds (distance) P-C4' energy: -63.845 flat angles C4'-P-C4' energy: -64.801 flat angles P-C4'-P energy: -30.313 tors. eta vs tors. theta energy: -76.839 Dist. restrs. and SS energy: 4.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -926.920869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.920869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.411948 (E_RNA) where: Base-Base interactions energy: -650.318 where: short stacking energy: -263.792 Base-Backbone interact. energy: 0.445 local terms energy: -279.538247 where: bonds (distance) C4'-P energy: -54.754 bonds (distance) P-C4' energy: -56.906 flat angles C4'-P-C4' energy: -68.932 flat angles P-C4'-P energy: -33.502 tors. eta vs tors. theta energy: -65.443 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1368.586025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.586025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.215125 (E_RNA) where: Base-Base interactions energy: -982.015 where: short stacking energy: -389.975 Base-Backbone interact. energy: -2.128 local terms energy: -385.072678 where: bonds (distance) C4'-P energy: -69.019 bonds (distance) P-C4' energy: -74.198 flat angles C4'-P-C4' energy: -91.909 flat angles P-C4'-P energy: -41.787 tors. eta vs tors. theta energy: -108.160 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1322.251292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.251292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.556017 (E_RNA) where: Base-Base interactions energy: -932.887 where: short stacking energy: -379.687 Base-Backbone interact. energy: -1.787 local terms energy: -389.882475 where: bonds (distance) C4'-P energy: -66.054 bonds (distance) P-C4' energy: -78.616 flat angles C4'-P-C4' energy: -89.785 flat angles P-C4'-P energy: -54.237 tors. eta vs tors. theta energy: -101.191 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -1288.235617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.235617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.015208 (E_RNA) where: Base-Base interactions energy: -923.454 where: short stacking energy: -390.704 Base-Backbone interact. energy: -1.127 local terms energy: -371.434362 where: bonds (distance) C4'-P energy: -62.778 bonds (distance) P-C4' energy: -68.808 flat angles C4'-P-C4' energy: -74.781 flat angles P-C4'-P energy: -55.826 tors. eta vs tors. theta energy: -109.242 Dist. restrs. and SS energy: 7.780 (S_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: 227 Temperature: 1.050000 Total energy: -1225.896919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.896919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.725234 (E_RNA) where: Base-Base interactions energy: -847.314 where: short stacking energy: -362.686 Base-Backbone interact. energy: 1.283 local terms energy: -383.693976 where: bonds (distance) C4'-P energy: -59.720 bonds (distance) P-C4' energy: -72.757 flat angles C4'-P-C4' energy: -86.877 flat angles P-C4'-P energy: -58.879 tors. eta vs tors. theta energy: -105.460 Dist. restrs. and SS energy: 3.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -1185.022510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.022510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.400041 (E_RNA) where: Base-Base interactions energy: -840.956 where: short stacking energy: -345.910 Base-Backbone interact. energy: 1.660 local terms energy: -348.103651 where: bonds (distance) C4'-P energy: -64.006 bonds (distance) P-C4' energy: -73.411 flat angles C4'-P-C4' energy: -72.222 flat angles P-C4'-P energy: -56.730 tors. eta vs tors. theta energy: -81.734 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -1109.307365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.307365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.250581 (E_RNA) where: Base-Base interactions energy: -779.129 where: short stacking energy: -312.273 Base-Backbone interact. energy: 0.370 local terms energy: -333.491540 where: bonds (distance) C4'-P energy: -61.868 bonds (distance) P-C4' energy: -63.962 flat angles C4'-P-C4' energy: -73.702 flat angles P-C4'-P energy: -50.775 tors. eta vs tors. theta energy: -83.185 Dist. restrs. and SS energy: 2.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -1073.151828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.151828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.060247 (E_RNA) where: Base-Base interactions energy: -750.044 where: short stacking energy: -295.302 Base-Backbone interact. energy: -1.843 local terms energy: -322.172607 where: bonds (distance) C4'-P energy: -67.132 bonds (distance) P-C4' energy: -60.865 flat angles C4'-P-C4' energy: -73.886 flat angles P-C4'-P energy: -46.643 tors. eta vs tors. theta energy: -73.646 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -1056.572571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.572571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.586440 (E_RNA) where: Base-Base interactions energy: -750.062 where: short stacking energy: -292.638 Base-Backbone interact. energy: -1.765 local terms energy: -306.758614 where: bonds (distance) C4'-P energy: -72.164 bonds (distance) P-C4' energy: -54.923 flat angles C4'-P-C4' energy: -66.686 flat angles P-C4'-P energy: -39.140 tors. eta vs tors. theta energy: -73.845 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -1013.687261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.687261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.447352 (E_RNA) where: Base-Base interactions energy: -704.127 where: short stacking energy: -284.309 Base-Backbone interact. energy: -0.522 local terms energy: -310.797687 where: bonds (distance) C4'-P energy: -61.480 bonds (distance) P-C4' energy: -71.382 flat angles C4'-P-C4' energy: -65.434 flat angles P-C4'-P energy: -46.891 tors. eta vs tors. theta energy: -65.611 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -906.108285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.108285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.874433 (E_RNA) where: Base-Base interactions energy: -644.038 where: short stacking energy: -245.534 Base-Backbone interact. energy: 2.562 local terms energy: -272.398127 where: bonds (distance) C4'-P energy: -40.404 bonds (distance) P-C4' energy: -59.217 flat angles C4'-P-C4' energy: -65.281 flat angles P-C4'-P energy: -53.365 tors. eta vs tors. theta energy: -54.131 Dist. restrs. and SS energy: 7.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1379.311044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.311044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.315672 (E_RNA) where: Base-Base interactions energy: -987.166 where: short stacking energy: -400.842 Base-Backbone interact. energy: -0.748 local terms energy: -392.401504 where: bonds (distance) C4'-P energy: -76.049 bonds (distance) P-C4' energy: -69.095 flat angles C4'-P-C4' energy: -90.580 flat angles P-C4'-P energy: -53.377 tors. eta vs tors. theta energy: -103.300 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1294.606949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.606949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.659163 (E_RNA) where: Base-Base interactions energy: -924.131 where: short stacking energy: -370.902 Base-Backbone interact. energy: -3.575 local terms energy: -368.953387 where: bonds (distance) C4'-P energy: -61.283 bonds (distance) P-C4' energy: -71.939 flat angles C4'-P-C4' energy: -78.556 flat angles P-C4'-P energy: -55.221 tors. eta vs tors. theta energy: -101.954 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -1286.343893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.343893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.724012 (E_RNA) where: Base-Base interactions energy: -923.658 where: short stacking energy: -377.970 Base-Backbone interact. energy: -2.216 local terms energy: -367.850159 where: bonds (distance) C4'-P energy: -73.410 bonds (distance) P-C4' energy: -63.668 flat angles C4'-P-C4' energy: -88.189 flat angles P-C4'-P energy: -42.139 tors. eta vs tors. theta energy: -100.445 Dist. restrs. and SS energy: 7.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -1217.883156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.883156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.296793 (E_RNA) where: Base-Base interactions energy: -861.737 where: short stacking energy: -373.730 Base-Backbone interact. energy: 0.636 local terms energy: -360.196080 where: bonds (distance) C4'-P energy: -58.309 bonds (distance) P-C4' energy: -70.406 flat angles C4'-P-C4' energy: -75.353 flat angles P-C4'-P energy: -58.354 tors. eta vs tors. theta energy: -97.774 Dist. restrs. and SS energy: 3.414 (S_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: 228 Temperature: 1.100000 Total energy: -1197.221062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.221062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.912145 (E_RNA) where: Base-Base interactions energy: -856.930 where: short stacking energy: -345.982 Base-Backbone interact. energy: -0.825 local terms energy: -340.157204 where: bonds (distance) C4'-P energy: -58.161 bonds (distance) P-C4' energy: -74.227 flat angles C4'-P-C4' energy: -73.919 flat angles P-C4'-P energy: -45.244 tors. eta vs tors. theta energy: -88.607 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -1084.829547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.829547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.254951 (E_RNA) where: Base-Base interactions energy: -774.312 where: short stacking energy: -315.520 Base-Backbone interact. energy: -1.092 local terms energy: -312.851714 where: bonds (distance) C4'-P energy: -64.682 bonds (distance) P-C4' energy: -45.162 flat angles C4'-P-C4' energy: -78.809 flat angles P-C4'-P energy: -45.553 tors. eta vs tors. theta energy: -78.645 Dist. restrs. and SS energy: 3.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -1053.879473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.879473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.973413 (E_RNA) where: Base-Base interactions energy: -734.449 where: short stacking energy: -295.825 Base-Backbone interact. energy: -2.974 local terms energy: -320.550652 where: bonds (distance) C4'-P energy: -56.030 bonds (distance) P-C4' energy: -71.878 flat angles C4'-P-C4' energy: -65.685 flat angles P-C4'-P energy: -49.617 tors. eta vs tors. theta energy: -77.341 Dist. restrs. and SS energy: 4.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -1042.337925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.337925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.321693 (E_RNA) where: Base-Base interactions energy: -728.958 where: short stacking energy: -281.173 Base-Backbone interact. energy: -0.872 local terms energy: -318.491928 where: bonds (distance) C4'-P energy: -60.358 bonds (distance) P-C4' energy: -70.184 flat angles C4'-P-C4' energy: -74.544 flat angles P-C4'-P energy: -48.607 tors. eta vs tors. theta energy: -64.799 Dist. restrs. and SS energy: 5.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -1004.644129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.644129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.261622 (E_RNA) where: Base-Base interactions energy: -713.617 where: short stacking energy: -274.361 Base-Backbone interact. energy: -0.215 local terms energy: -292.429601 where: bonds (distance) C4'-P energy: -72.655 bonds (distance) P-C4' energy: -50.807 flat angles C4'-P-C4' energy: -55.065 flat angles P-C4'-P energy: -36.690 tors. eta vs tors. theta energy: -77.213 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -972.723273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.723273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.170952 (E_RNA) where: Base-Base interactions energy: -671.836 where: short stacking energy: -273.615 Base-Backbone interact. energy: 0.459 local terms energy: -303.794336 where: bonds (distance) C4'-P energy: -65.788 bonds (distance) P-C4' energy: -67.144 flat angles C4'-P-C4' energy: -64.874 flat angles P-C4'-P energy: -47.370 tors. eta vs tors. theta energy: -58.619 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1357.131818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.131818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.048911 (E_RNA) where: Base-Base interactions energy: -962.323 where: short stacking energy: -382.812 Base-Backbone interact. energy: -2.936 local terms energy: -392.790166 where: bonds (distance) C4'-P energy: -65.741 bonds (distance) P-C4' energy: -80.217 flat angles C4'-P-C4' energy: -81.721 flat angles P-C4'-P energy: -60.897 tors. eta vs tors. theta energy: -104.215 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1301.512057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.512057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.549301 (E_RNA) where: Base-Base interactions energy: -928.990 where: short stacking energy: -394.852 Base-Backbone interact. energy: -2.463 local terms energy: -381.096429 where: bonds (distance) C4'-P energy: -71.528 bonds (distance) P-C4' energy: -74.784 flat angles C4'-P-C4' energy: -77.765 flat angles P-C4'-P energy: -46.088 tors. eta vs tors. theta energy: -110.931 Dist. restrs. and SS energy: 11.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -1276.755554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.755554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.852079 (E_RNA) where: Base-Base interactions energy: -910.612 where: short stacking energy: -368.271 Base-Backbone interact. energy: -1.110 local terms energy: -367.130508 where: bonds (distance) C4'-P energy: -62.754 bonds (distance) P-C4' energy: -66.912 flat angles C4'-P-C4' energy: -79.130 flat angles P-C4'-P energy: -52.670 tors. eta vs tors. theta energy: -105.664 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -1240.380012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.380012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.180692 (E_RNA) where: Base-Base interactions energy: -857.856 where: short stacking energy: -388.582 Base-Backbone interact. energy: -1.824 local terms energy: -385.500059 where: bonds (distance) C4'-P energy: -68.587 bonds (distance) P-C4' energy: -66.387 flat angles C4'-P-C4' energy: -88.660 flat angles P-C4'-P energy: -50.640 tors. eta vs tors. theta energy: -111.226 Dist. restrs. and SS energy: 4.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -1244.975151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.975151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.384660 (E_RNA) where: Base-Base interactions energy: -878.141 where: short stacking energy: -357.508 Base-Backbone interact. energy: 0.328 local terms energy: -368.571067 where: bonds (distance) C4'-P energy: -65.020 bonds (distance) P-C4' energy: -69.554 flat angles C4'-P-C4' energy: -83.847 flat angles P-C4'-P energy: -47.262 tors. eta vs tors. theta energy: -102.889 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -1096.648777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.648777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.239878 (E_RNA) where: Base-Base interactions energy: -752.413 where: short stacking energy: -301.262 Base-Backbone interact. energy: -2.088 local terms energy: -345.739286 where: bonds (distance) C4'-P energy: -68.260 bonds (distance) P-C4' energy: -69.404 flat angles C4'-P-C4' energy: -82.759 flat angles P-C4'-P energy: -49.018 tors. eta vs tors. theta energy: -76.299 Dist. restrs. and SS energy: 3.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -1078.672582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.672582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.609986 (E_RNA) where: Base-Base interactions energy: -762.899 where: short stacking energy: -311.366 Base-Backbone interact. energy: 0.573 local terms energy: -322.283272 where: bonds (distance) C4'-P energy: -57.138 bonds (distance) P-C4' energy: -68.777 flat angles C4'-P-C4' energy: -69.789 flat angles P-C4'-P energy: -44.781 tors. eta vs tors. theta energy: -81.798 Dist. restrs. and SS energy: 5.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -1034.444449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.444449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.516149 (E_RNA) where: Base-Base interactions energy: -715.420 where: short stacking energy: -276.929 Base-Backbone interact. energy: 1.789 local terms energy: -323.885659 where: bonds (distance) C4'-P energy: -59.803 bonds (distance) P-C4' energy: -77.338 flat angles C4'-P-C4' energy: -75.451 flat angles P-C4'-P energy: -44.285 tors. eta vs tors. theta energy: -67.009 Dist. restrs. and SS energy: 3.072 (S_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: 229 Temperature: 1.300000 Total energy: -1039.600398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.600398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.847898 (E_RNA) where: Base-Base interactions energy: -738.591 where: short stacking energy: -279.482 Base-Backbone interact. energy: -1.290 local terms energy: -300.966994 where: bonds (distance) C4'-P energy: -69.920 bonds (distance) P-C4' energy: -70.828 flat angles C4'-P-C4' energy: -60.031 flat angles P-C4'-P energy: -37.678 tors. eta vs tors. theta energy: -62.511 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -953.415396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.415396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.722678 (E_RNA) where: Base-Base interactions energy: -672.177 where: short stacking energy: -267.968 Base-Backbone interact. energy: 2.639 local terms energy: -287.185289 where: bonds (distance) C4'-P energy: -50.083 bonds (distance) P-C4' energy: -64.797 flat angles C4'-P-C4' energy: -61.909 flat angles P-C4'-P energy: -41.444 tors. eta vs tors. theta energy: -68.952 Dist. restrs. and SS energy: 3.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1382.531425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.531425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.608809 (E_RNA) where: Base-Base interactions energy: -994.523 where: short stacking energy: -404.773 Base-Backbone interact. energy: 1.600 local terms energy: -390.685681 where: bonds (distance) C4'-P energy: -72.501 bonds (distance) P-C4' energy: -70.015 flat angles C4'-P-C4' energy: -87.759 flat angles P-C4'-P energy: -51.629 tors. eta vs tors. theta energy: -108.782 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1326.899365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.899365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.732224 (E_RNA) where: Base-Base interactions energy: -927.355 where: short stacking energy: -380.853 Base-Backbone interact. energy: -1.860 local terms energy: -404.516598 where: bonds (distance) C4'-P energy: -80.708 bonds (distance) P-C4' energy: -80.937 flat angles C4'-P-C4' energy: -75.850 flat angles P-C4'-P energy: -52.094 tors. eta vs tors. theta energy: -114.928 Dist. restrs. and SS energy: 6.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -1280.102692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.102692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.361441 (E_RNA) where: Base-Base interactions energy: -914.341 where: short stacking energy: -375.402 Base-Backbone interact. energy: -2.846 local terms energy: -365.174055 where: bonds (distance) C4'-P energy: -68.888 bonds (distance) P-C4' energy: -62.840 flat angles C4'-P-C4' energy: -84.454 flat angles P-C4'-P energy: -50.394 tors. eta vs tors. theta energy: -98.598 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -1213.056962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.056962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.819784 (E_RNA) where: Base-Base interactions energy: -832.464 where: short stacking energy: -350.581 Base-Backbone interact. energy: -0.668 local terms energy: -382.688515 where: bonds (distance) C4'-P energy: -77.987 bonds (distance) P-C4' energy: -65.581 flat angles C4'-P-C4' energy: -81.206 flat angles P-C4'-P energy: -52.076 tors. eta vs tors. theta energy: -105.839 Dist. restrs. and SS energy: 2.763 (S_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: 230 Temperature: 1.100000 Total energy: -1242.172431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.172431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.864199 (E_RNA) where: Base-Base interactions energy: -910.076 where: short stacking energy: -354.974 Base-Backbone interact. energy: -0.501 local terms energy: -333.287923 where: bonds (distance) C4'-P energy: -62.642 bonds (distance) P-C4' energy: -55.670 flat angles C4'-P-C4' energy: -71.846 flat angles P-C4'-P energy: -38.397 tors. eta vs tors. theta energy: -104.733 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -1129.688035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.688035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.555991 (E_RNA) where: Base-Base interactions energy: -796.377 where: short stacking energy: -312.102 Base-Backbone interact. energy: -0.902 local terms energy: -334.277172 where: bonds (distance) C4'-P energy: -64.850 bonds (distance) P-C4' energy: -70.840 flat angles C4'-P-C4' energy: -67.934 flat angles P-C4'-P energy: -46.212 tors. eta vs tors. theta energy: -84.441 Dist. restrs. and SS energy: 1.868 (S_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: 230 Temperature: 1.200000 Total energy: -1062.587427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.587427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.557373 (E_RNA) where: Base-Base interactions energy: -755.019 where: short stacking energy: -299.288 Base-Backbone interact. energy: 0.750 local terms energy: -312.288251 where: bonds (distance) C4'-P energy: -66.292 bonds (distance) P-C4' energy: -69.531 flat angles C4'-P-C4' energy: -67.689 flat angles P-C4'-P energy: -38.245 tors. eta vs tors. theta energy: -70.532 Dist. restrs. and SS energy: 3.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -1064.461672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.461672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.976045 (E_RNA) where: Base-Base interactions energy: -743.855 where: short stacking energy: -300.807 Base-Backbone interact. energy: 1.199 local terms energy: -323.319821 where: bonds (distance) C4'-P energy: -51.306 bonds (distance) P-C4' energy: -67.837 flat angles C4'-P-C4' energy: -67.016 flat angles P-C4'-P energy: -47.675 tors. eta vs tors. theta energy: -89.486 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -1037.846242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.846242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.370494 (E_RNA) where: Base-Base interactions energy: -708.485 where: short stacking energy: -293.015 Base-Backbone interact. energy: 0.457 local terms energy: -332.342303 where: bonds (distance) C4'-P energy: -59.860 bonds (distance) P-C4' energy: -74.475 flat angles C4'-P-C4' energy: -67.090 flat angles P-C4'-P energy: -49.970 tors. eta vs tors. theta energy: -80.947 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -982.896694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.896694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.777116 (E_RNA) where: Base-Base interactions energy: -697.789 where: short stacking energy: -277.408 Base-Backbone interact. energy: -0.131 local terms energy: -289.857133 where: bonds (distance) C4'-P energy: -68.108 bonds (distance) P-C4' energy: -55.172 flat angles C4'-P-C4' energy: -70.229 flat angles P-C4'-P energy: -36.675 tors. eta vs tors. theta energy: -59.674 Dist. restrs. and SS energy: 4.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1395.447329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.447329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.363785 (E_RNA) where: Base-Base interactions energy: -1005.399 where: short stacking energy: -410.203 Base-Backbone interact. energy: -0.467 local terms energy: -390.497552 where: bonds (distance) C4'-P energy: -73.626 bonds (distance) P-C4' energy: -69.364 flat angles C4'-P-C4' energy: -84.237 flat angles P-C4'-P energy: -58.135 tors. eta vs tors. theta energy: -105.136 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1312.144079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.144079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.084678 (E_RNA) where: Base-Base interactions energy: -926.968 where: short stacking energy: -384.303 Base-Backbone interact. energy: -2.347 local terms energy: -391.769667 where: bonds (distance) C4'-P energy: -82.317 bonds (distance) P-C4' energy: -73.009 flat angles C4'-P-C4' energy: -85.065 flat angles P-C4'-P energy: -51.763 tors. eta vs tors. theta energy: -99.616 Dist. restrs. and SS energy: 8.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -1268.991024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.991024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.141629 (E_RNA) where: Base-Base interactions energy: -910.762 where: short stacking energy: -357.576 Base-Backbone interact. energy: 2.125 local terms energy: -362.504379 where: bonds (distance) C4'-P energy: -70.722 bonds (distance) P-C4' energy: -70.672 flat angles C4'-P-C4' energy: -74.841 flat angles P-C4'-P energy: -51.803 tors. eta vs tors. theta energy: -94.466 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -1256.235547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.235547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.106151 (E_RNA) where: Base-Base interactions energy: -897.961 where: short stacking energy: -377.591 Base-Backbone interact. energy: -0.244 local terms energy: -358.900538 where: bonds (distance) C4'-P energy: -63.946 bonds (distance) P-C4' energy: -53.176 flat angles C4'-P-C4' energy: -76.769 flat angles P-C4'-P energy: -57.085 tors. eta vs tors. theta energy: -107.924 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -1182.567720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.567720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.445090 (E_RNA) where: Base-Base interactions energy: -823.282 where: short stacking energy: -354.204 Base-Backbone interact. energy: -0.495 local terms energy: -361.668059 where: bonds (distance) C4'-P energy: -68.271 bonds (distance) P-C4' energy: -66.227 flat angles C4'-P-C4' energy: -78.981 flat angles P-C4'-P energy: -53.773 tors. eta vs tors. theta energy: -94.415 Dist. restrs. and SS energy: 2.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -1117.715063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.715063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.089825 (E_RNA) where: Base-Base interactions energy: -795.966 where: short stacking energy: -330.150 Base-Backbone interact. energy: 1.181 local terms energy: -324.304285 where: bonds (distance) C4'-P energy: -57.502 bonds (distance) P-C4' energy: -71.686 flat angles C4'-P-C4' energy: -68.476 flat angles P-C4'-P energy: -41.430 tors. eta vs tors. theta energy: -85.210 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -1098.241464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.241464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.904516 (E_RNA) where: Base-Base interactions energy: -781.194 where: short stacking energy: -321.280 Base-Backbone interact. energy: -1.120 local terms energy: -319.589841 where: bonds (distance) C4'-P energy: -75.046 bonds (distance) P-C4' energy: -60.858 flat angles C4'-P-C4' energy: -67.100 flat angles P-C4'-P energy: -44.865 tors. eta vs tors. theta energy: -71.721 Dist. restrs. and SS energy: 3.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -1064.419938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.419938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.566310 (E_RNA) where: Base-Base interactions energy: -745.524 where: short stacking energy: -305.976 Base-Backbone interact. energy: 2.889 local terms energy: -323.930993 where: bonds (distance) C4'-P energy: -59.284 bonds (distance) P-C4' energy: -67.218 flat angles C4'-P-C4' energy: -77.090 flat angles P-C4'-P energy: -41.600 tors. eta vs tors. theta energy: -78.738 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -993.136651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.136651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.949851 (E_RNA) where: Base-Base interactions energy: -710.890 where: short stacking energy: -289.598 Base-Backbone interact. energy: 0.749 local terms energy: -289.809113 where: bonds (distance) C4'-P energy: -45.630 bonds (distance) P-C4' energy: -66.017 flat angles C4'-P-C4' energy: -76.582 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -74.927 Dist. restrs. and SS energy: 6.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -902.202388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.202388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.783137 (E_RNA) where: Base-Base interactions energy: -639.164 where: short stacking energy: -247.979 Base-Backbone interact. energy: -0.661 local terms energy: -267.957651 where: bonds (distance) C4'-P energy: -58.433 bonds (distance) P-C4' energy: -57.733 flat angles C4'-P-C4' energy: -55.337 flat angles P-C4'-P energy: -38.400 tors. eta vs tors. theta energy: -58.055 Dist. restrs. and SS energy: 5.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1394.908268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.908268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.851498 (E_RNA) where: Base-Base interactions energy: -1007.718 where: short stacking energy: -399.806 Base-Backbone interact. energy: -1.850 local terms energy: -386.283241 where: bonds (distance) C4'-P energy: -76.577 bonds (distance) P-C4' energy: -74.604 flat angles C4'-P-C4' energy: -87.278 flat angles P-C4'-P energy: -45.424 tors. eta vs tors. theta energy: -102.400 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1310.536043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.536043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.041843 (E_RNA) where: Base-Base interactions energy: -920.096 where: short stacking energy: -391.242 Base-Backbone interact. energy: -2.123 local terms energy: -396.823616 where: bonds (distance) C4'-P energy: -79.992 bonds (distance) P-C4' energy: -64.140 flat angles C4'-P-C4' energy: -94.424 flat angles P-C4'-P energy: -52.300 tors. eta vs tors. theta energy: -105.968 Dist. restrs. and SS energy: 8.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -1295.619526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.619526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.530676 (E_RNA) where: Base-Base interactions energy: -931.300 where: short stacking energy: -388.155 Base-Backbone interact. energy: -0.674 local terms energy: -365.556124 where: bonds (distance) C4'-P energy: -68.071 bonds (distance) P-C4' energy: -69.263 flat angles C4'-P-C4' energy: -76.070 flat angles P-C4'-P energy: -54.620 tors. eta vs tors. theta energy: -97.532 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -1252.904106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.904106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.610682 (E_RNA) where: Base-Base interactions energy: -874.879 where: short stacking energy: -354.605 Base-Backbone interact. energy: -2.835 local terms energy: -377.896564 where: bonds (distance) C4'-P energy: -72.484 bonds (distance) P-C4' energy: -77.558 flat angles C4'-P-C4' energy: -71.951 flat angles P-C4'-P energy: -58.890 tors. eta vs tors. theta energy: -97.014 Dist. restrs. and SS energy: 2.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -1171.703610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.703610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.051596 (E_RNA) where: Base-Base interactions energy: -843.177 where: short stacking energy: -338.353 Base-Backbone interact. energy: 4.775 local terms energy: -335.649315 where: bonds (distance) C4'-P energy: -78.060 bonds (distance) P-C4' energy: -61.642 flat angles C4'-P-C4' energy: -68.430 flat angles P-C4'-P energy: -47.888 tors. eta vs tors. theta energy: -79.628 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -1117.733070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.733070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.988843 (E_RNA) where: Base-Base interactions energy: -782.146 where: short stacking energy: -320.742 Base-Backbone interact. energy: -1.634 local terms energy: -335.208001 where: bonds (distance) C4'-P energy: -69.042 bonds (distance) P-C4' energy: -63.588 flat angles C4'-P-C4' energy: -63.369 flat angles P-C4'-P energy: -48.532 tors. eta vs tors. theta energy: -90.677 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -1089.272733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.272733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.624278 (E_RNA) where: Base-Base interactions energy: -776.756 where: short stacking energy: -327.775 Base-Backbone interact. energy: -0.106 local terms energy: -317.762150 where: bonds (distance) C4'-P energy: -50.764 bonds (distance) P-C4' energy: -70.953 flat angles C4'-P-C4' energy: -76.401 flat angles P-C4'-P energy: -40.292 tors. eta vs tors. theta energy: -79.353 Dist. restrs. and SS energy: 5.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -1029.450146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.450146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.594619 (E_RNA) where: Base-Base interactions energy: -767.784 where: short stacking energy: -294.382 Base-Backbone interact. energy: -3.636 local terms energy: -260.173908 where: bonds (distance) C4'-P energy: -49.695 bonds (distance) P-C4' energy: -43.361 flat angles C4'-P-C4' energy: -64.588 flat angles P-C4'-P energy: -35.440 tors. eta vs tors. theta energy: -67.090 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -992.192877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.192877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.186856 (E_RNA) where: Base-Base interactions energy: -704.953 where: short stacking energy: -283.820 Base-Backbone interact. energy: -0.768 local terms energy: -295.465361 where: bonds (distance) C4'-P energy: -61.947 bonds (distance) P-C4' energy: -66.344 flat angles C4'-P-C4' energy: -57.575 flat angles P-C4'-P energy: -46.628 tors. eta vs tors. theta energy: -62.971 Dist. restrs. and SS energy: 8.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -944.326579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.326579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.090009 (E_RNA) where: Base-Base interactions energy: -678.359 where: short stacking energy: -267.709 Base-Backbone interact. energy: -1.042 local terms energy: -271.689722 where: bonds (distance) C4'-P energy: -58.658 bonds (distance) P-C4' energy: -51.102 flat angles C4'-P-C4' energy: -61.426 flat angles P-C4'-P energy: -38.468 tors. eta vs tors. theta energy: -62.035 Dist. restrs. and SS energy: 6.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1388.566921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.566921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.232821 (E_RNA) where: Base-Base interactions energy: -978.462 where: short stacking energy: -398.726 Base-Backbone interact. energy: -0.560 local terms energy: -411.210804 where: bonds (distance) C4'-P energy: -74.684 bonds (distance) P-C4' energy: -77.487 flat angles C4'-P-C4' energy: -91.533 flat angles P-C4'-P energy: -54.988 tors. eta vs tors. theta energy: -112.519 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1294.246621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.246621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.174636 (E_RNA) where: Base-Base interactions energy: -938.048 where: short stacking energy: -388.470 Base-Backbone interact. energy: -0.544 local terms energy: -361.583363 where: bonds (distance) C4'-P energy: -64.493 bonds (distance) P-C4' energy: -68.821 flat angles C4'-P-C4' energy: -72.760 flat angles P-C4'-P energy: -47.751 tors. eta vs tors. theta energy: -107.759 Dist. restrs. and SS energy: 5.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -1273.262137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.262137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.701112 (E_RNA) where: Base-Base interactions energy: -888.079 where: short stacking energy: -370.792 Base-Backbone interact. energy: -1.535 local terms energy: -386.087269 where: bonds (distance) C4'-P energy: -78.476 bonds (distance) P-C4' energy: -72.856 flat angles C4'-P-C4' energy: -73.373 flat angles P-C4'-P energy: -63.455 tors. eta vs tors. theta energy: -97.928 Dist. restrs. and SS energy: 2.439 (S_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: 233 Temperature: 1.050000 Total energy: -1213.106774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.106774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.031688 (E_RNA) where: Base-Base interactions energy: -860.833 where: short stacking energy: -341.636 Base-Backbone interact. energy: -2.479 local terms energy: -350.718874 where: bonds (distance) C4'-P energy: -67.887 bonds (distance) P-C4' energy: -64.809 flat angles C4'-P-C4' energy: -84.530 flat angles P-C4'-P energy: -47.311 tors. eta vs tors. theta energy: -86.182 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -1238.215738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.215738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.026478 (E_RNA) where: Base-Base interactions energy: -888.986 where: short stacking energy: -357.853 Base-Backbone interact. energy: -1.862 local terms energy: -348.178421 where: bonds (distance) C4'-P energy: -54.159 bonds (distance) P-C4' energy: -64.604 flat angles C4'-P-C4' energy: -79.280 flat angles P-C4'-P energy: -50.150 tors. eta vs tors. theta energy: -99.985 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -1086.070055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.070055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.092511 (E_RNA) where: Base-Base interactions energy: -785.250 where: short stacking energy: -308.480 Base-Backbone interact. energy: -2.016 local terms energy: -301.826275 where: bonds (distance) C4'-P energy: -48.315 bonds (distance) P-C4' energy: -69.772 flat angles C4'-P-C4' energy: -66.725 flat angles P-C4'-P energy: -45.177 tors. eta vs tors. theta energy: -71.837 Dist. restrs. and SS energy: 3.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -1105.033300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.033300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.603252 (E_RNA) where: Base-Base interactions energy: -788.731 where: short stacking energy: -320.829 Base-Backbone interact. energy: -0.652 local terms energy: -319.220727 where: bonds (distance) C4'-P energy: -62.232 bonds (distance) P-C4' energy: -64.513 flat angles C4'-P-C4' energy: -63.911 flat angles P-C4'-P energy: -49.937 tors. eta vs tors. theta energy: -78.628 Dist. restrs. and SS energy: 3.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -1063.365441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.365441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.919714 (E_RNA) where: Base-Base interactions energy: -746.334 where: short stacking energy: -306.782 Base-Backbone interact. energy: -0.097 local terms energy: -318.489364 where: bonds (distance) C4'-P energy: -67.021 bonds (distance) P-C4' energy: -66.515 flat angles C4'-P-C4' energy: -70.361 flat angles P-C4'-P energy: -39.806 tors. eta vs tors. theta energy: -74.786 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -984.218284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.218284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.580196 (E_RNA) where: Base-Base interactions energy: -695.831 where: short stacking energy: -287.176 Base-Backbone interact. energy: 1.621 local terms energy: -302.369865 where: bonds (distance) C4'-P energy: -59.778 bonds (distance) P-C4' energy: -56.673 flat angles C4'-P-C4' energy: -70.496 flat angles P-C4'-P energy: -47.296 tors. eta vs tors. theta energy: -68.127 Dist. restrs. and SS energy: 12.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -923.990510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.990510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.953005 (E_RNA) where: Base-Base interactions energy: -693.603 where: short stacking energy: -273.511 Base-Backbone interact. energy: -1.308 local terms energy: -237.041577 where: bonds (distance) C4'-P energy: -42.793 bonds (distance) P-C4' energy: -63.220 flat angles C4'-P-C4' energy: -48.304 flat angles P-C4'-P energy: -28.124 tors. eta vs tors. theta energy: -54.601 Dist. restrs. and SS energy: 7.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1371.245385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.245385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.716049 (E_RNA) where: Base-Base interactions energy: -977.497 where: short stacking energy: -391.528 Base-Backbone interact. energy: -1.700 local terms energy: -392.519455 where: bonds (distance) C4'-P energy: -73.930 bonds (distance) P-C4' energy: -76.465 flat angles C4'-P-C4' energy: -85.947 flat angles P-C4'-P energy: -52.683 tors. eta vs tors. theta energy: -103.495 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1307.754110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.754110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.914718 (E_RNA) where: Base-Base interactions energy: -927.609 where: short stacking energy: -398.692 Base-Backbone interact. energy: 0.013 local terms energy: -385.318734 where: bonds (distance) C4'-P energy: -74.485 bonds (distance) P-C4' energy: -66.526 flat angles C4'-P-C4' energy: -85.956 flat angles P-C4'-P energy: -50.685 tors. eta vs tors. theta energy: -107.667 Dist. restrs. and SS energy: 5.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -1272.644398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.644398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.070931 (E_RNA) where: Base-Base interactions energy: -928.303 where: short stacking energy: -378.607 Base-Backbone interact. energy: -1.662 local terms energy: -346.105891 where: bonds (distance) C4'-P energy: -52.508 bonds (distance) P-C4' energy: -69.514 flat angles C4'-P-C4' energy: -82.768 flat angles P-C4'-P energy: -39.992 tors. eta vs tors. theta energy: -101.323 Dist. restrs. and SS energy: 3.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -1213.569088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.569088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.979848 (E_RNA) where: Base-Base interactions energy: -846.133 where: short stacking energy: -349.800 Base-Backbone interact. energy: -2.712 local terms energy: -367.134269 where: bonds (distance) C4'-P energy: -66.108 bonds (distance) P-C4' energy: -74.012 flat angles C4'-P-C4' energy: -77.891 flat angles P-C4'-P energy: -55.568 tors. eta vs tors. theta energy: -93.555 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -1233.929933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.929933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.249790 (E_RNA) where: Base-Base interactions energy: -874.444 where: short stacking energy: -352.977 Base-Backbone interact. energy: -1.671 local terms energy: -359.134670 where: bonds (distance) C4'-P energy: -60.233 bonds (distance) P-C4' energy: -73.387 flat angles C4'-P-C4' energy: -74.228 flat angles P-C4'-P energy: -57.399 tors. eta vs tors. theta energy: -93.888 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -1073.904816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.904816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.900347 (E_RNA) where: Base-Base interactions energy: -778.180 where: short stacking energy: -300.218 Base-Backbone interact. energy: -0.664 local terms energy: -296.055724 where: bonds (distance) C4'-P energy: -63.482 bonds (distance) P-C4' energy: -67.753 flat angles C4'-P-C4' energy: -72.204 flat angles P-C4'-P energy: -31.565 tors. eta vs tors. theta energy: -61.052 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -1106.103427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.103427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.996698 (E_RNA) where: Base-Base interactions energy: -793.539 where: short stacking energy: -327.284 Base-Backbone interact. energy: -0.870 local terms energy: -314.588057 where: bonds (distance) C4'-P energy: -55.849 bonds (distance) P-C4' energy: -62.662 flat angles C4'-P-C4' energy: -65.290 flat angles P-C4'-P energy: -47.690 tors. eta vs tors. theta energy: -83.096 Dist. restrs. and SS energy: 2.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -1069.324935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.324935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.690467 (E_RNA) where: Base-Base interactions energy: -757.249 where: short stacking energy: -311.142 Base-Backbone interact. energy: -0.903 local terms energy: -312.538416 where: bonds (distance) C4'-P energy: -60.715 bonds (distance) P-C4' energy: -45.354 flat angles C4'-P-C4' energy: -74.798 flat angles P-C4'-P energy: -48.430 tors. eta vs tors. theta energy: -83.242 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -978.727665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.727665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.785909 (E_RNA) where: Base-Base interactions energy: -719.082 where: short stacking energy: -303.191 Base-Backbone interact. energy: 2.517 local terms energy: -264.220628 where: bonds (distance) C4'-P energy: -48.813 bonds (distance) P-C4' energy: -59.991 flat angles C4'-P-C4' energy: -52.408 flat angles P-C4'-P energy: -42.029 tors. eta vs tors. theta energy: -60.980 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -960.519606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.519606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.800126 (E_RNA) where: Base-Base interactions energy: -684.397 where: short stacking energy: -269.515 Base-Backbone interact. energy: 0.655 local terms energy: -289.058200 where: bonds (distance) C4'-P energy: -63.421 bonds (distance) P-C4' energy: -55.040 flat angles C4'-P-C4' energy: -69.458 flat angles P-C4'-P energy: -36.901 tors. eta vs tors. theta energy: -64.238 Dist. restrs. and SS energy: 12.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1381.260337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.260337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.973386 (E_RNA) where: Base-Base interactions energy: -987.706 where: short stacking energy: -390.794 Base-Backbone interact. energy: -0.058 local terms energy: -394.208740 where: bonds (distance) C4'-P energy: -68.669 bonds (distance) P-C4' energy: -78.247 flat angles C4'-P-C4' energy: -80.706 flat angles P-C4'-P energy: -58.218 tors. eta vs tors. theta energy: -108.369 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1325.214340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.214340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.257529 (E_RNA) where: Base-Base interactions energy: -920.943 where: short stacking energy: -382.084 Base-Backbone interact. energy: -1.556 local terms energy: -406.757923 where: bonds (distance) C4'-P energy: -72.593 bonds (distance) P-C4' energy: -85.629 flat angles C4'-P-C4' energy: -91.721 flat angles P-C4'-P energy: -51.341 tors. eta vs tors. theta energy: -105.474 Dist. restrs. and SS energy: 4.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -1314.964272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.964272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.832238 (E_RNA) where: Base-Base interactions energy: -948.670 where: short stacking energy: -403.234 Base-Backbone interact. energy: 0.329 local terms energy: -373.490315 where: bonds (distance) C4'-P energy: -76.133 bonds (distance) P-C4' energy: -63.619 flat angles C4'-P-C4' energy: -75.492 flat angles P-C4'-P energy: -56.242 tors. eta vs tors. theta energy: -102.003 Dist. restrs. and SS energy: 6.868 (S_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: 235 Temperature: 1.050000 Total energy: -1253.478381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.478381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.954498 (E_RNA) where: Base-Base interactions energy: -881.645 where: short stacking energy: -376.700 Base-Backbone interact. energy: -2.595 local terms energy: -372.715045 where: bonds (distance) C4'-P energy: -64.500 bonds (distance) P-C4' energy: -75.459 flat angles C4'-P-C4' energy: -77.835 flat angles P-C4'-P energy: -51.567 tors. eta vs tors. theta energy: -103.354 Dist. restrs. and SS energy: 3.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -1179.047998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.047998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.547770 (E_RNA) where: Base-Base interactions energy: -823.515 where: short stacking energy: -335.009 Base-Backbone interact. energy: -2.295 local terms energy: -353.737888 where: bonds (distance) C4'-P energy: -69.158 bonds (distance) P-C4' energy: -58.833 flat angles C4'-P-C4' energy: -78.868 flat angles P-C4'-P energy: -51.392 tors. eta vs tors. theta energy: -95.488 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -1137.667776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.667776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.411850 (E_RNA) where: Base-Base interactions energy: -793.461 where: short stacking energy: -323.792 Base-Backbone interact. energy: -1.287 local terms energy: -344.664199 where: bonds (distance) C4'-P energy: -74.417 bonds (distance) P-C4' energy: -74.452 flat angles C4'-P-C4' energy: -72.334 flat angles P-C4'-P energy: -35.842 tors. eta vs tors. theta energy: -87.620 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -1067.323530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.323530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.403661 (E_RNA) where: Base-Base interactions energy: -733.069 where: short stacking energy: -314.495 Base-Backbone interact. energy: 0.737 local terms energy: -341.071001 where: bonds (distance) C4'-P energy: -67.075 bonds (distance) P-C4' energy: -73.645 flat angles C4'-P-C4' energy: -69.754 flat angles P-C4'-P energy: -48.210 tors. eta vs tors. theta energy: -82.386 Dist. restrs. and SS energy: 6.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -996.586672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.586672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.596367 (E_RNA) where: Base-Base interactions energy: -708.902 where: short stacking energy: -262.782 Base-Backbone interact. energy: 1.406 local terms energy: -293.099891 where: bonds (distance) C4'-P energy: -67.093 bonds (distance) P-C4' energy: -51.875 flat angles C4'-P-C4' energy: -71.819 flat angles P-C4'-P energy: -42.459 tors. eta vs tors. theta energy: -59.854 Dist. restrs. and SS energy: 4.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -1034.582877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.582877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.315889 (E_RNA) where: Base-Base interactions energy: -728.461 where: short stacking energy: -285.023 Base-Backbone interact. energy: -1.442 local terms energy: -306.413712 where: bonds (distance) C4'-P energy: -57.944 bonds (distance) P-C4' energy: -58.036 flat angles C4'-P-C4' energy: -77.113 flat angles P-C4'-P energy: -46.831 tors. eta vs tors. theta energy: -66.490 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -961.048069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.048069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.205476 (E_RNA) where: Base-Base interactions energy: -703.105 where: short stacking energy: -283.540 Base-Backbone interact. energy: 1.234 local terms energy: -261.333871 where: bonds (distance) C4'-P energy: -50.835 bonds (distance) P-C4' energy: -50.296 flat angles C4'-P-C4' energy: -57.549 flat angles P-C4'-P energy: -34.431 tors. eta vs tors. theta energy: -68.222 Dist. restrs. and SS energy: 2.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1389.064498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.064498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.985789 (E_RNA) where: Base-Base interactions energy: -981.544 where: short stacking energy: -398.301 Base-Backbone interact. energy: -1.217 local terms energy: -407.224539 where: bonds (distance) C4'-P energy: -82.329 bonds (distance) P-C4' energy: -78.841 flat angles C4'-P-C4' energy: -89.933 flat angles P-C4'-P energy: -47.000 tors. eta vs tors. theta energy: -109.121 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1323.365734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.365734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.531177 (E_RNA) where: Base-Base interactions energy: -934.908 where: short stacking energy: -391.901 Base-Backbone interact. energy: -1.769 local terms energy: -390.854423 where: bonds (distance) C4'-P energy: -73.022 bonds (distance) P-C4' energy: -70.041 flat angles C4'-P-C4' energy: -86.426 flat angles P-C4'-P energy: -55.312 tors. eta vs tors. theta energy: -106.054 Dist. restrs. and SS energy: 4.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -1303.379482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.379482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.184297 (E_RNA) where: Base-Base interactions energy: -924.877 where: short stacking energy: -376.395 Base-Backbone interact. energy: -2.101 local terms energy: -378.205762 where: bonds (distance) C4'-P energy: -69.193 bonds (distance) P-C4' energy: -74.766 flat angles C4'-P-C4' energy: -83.857 flat angles P-C4'-P energy: -50.701 tors. eta vs tors. theta energy: -99.689 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -1265.704148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.704148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.962720 (E_RNA) where: Base-Base interactions energy: -907.543 where: short stacking energy: -381.335 Base-Backbone interact. energy: -1.465 local terms energy: -364.954854 where: bonds (distance) C4'-P energy: -62.508 bonds (distance) P-C4' energy: -77.427 flat angles C4'-P-C4' energy: -72.443 flat angles P-C4'-P energy: -53.309 tors. eta vs tors. theta energy: -99.269 Dist. restrs. and SS energy: 8.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -1169.577915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.577915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.142192 (E_RNA) where: Base-Base interactions energy: -811.192 where: short stacking energy: -338.644 Base-Backbone interact. energy: -0.632 local terms energy: -359.318079 where: bonds (distance) C4'-P energy: -56.880 bonds (distance) P-C4' energy: -73.969 flat angles C4'-P-C4' energy: -81.073 flat angles P-C4'-P energy: -49.070 tors. eta vs tors. theta energy: -98.326 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -1153.876027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.876027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.155309 (E_RNA) where: Base-Base interactions energy: -827.734 where: short stacking energy: -330.278 Base-Backbone interact. energy: -0.524 local terms energy: -327.897851 where: bonds (distance) C4'-P energy: -67.711 bonds (distance) P-C4' energy: -55.244 flat angles C4'-P-C4' energy: -70.511 flat angles P-C4'-P energy: -42.044 tors. eta vs tors. theta energy: -92.388 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -1053.463750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.463750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.211611 (E_RNA) where: Base-Base interactions energy: -748.362 where: short stacking energy: -300.334 Base-Backbone interact. energy: 0.534 local terms energy: -307.382980 where: bonds (distance) C4'-P energy: -63.179 bonds (distance) P-C4' energy: -56.465 flat angles C4'-P-C4' energy: -73.137 flat angles P-C4'-P energy: -51.792 tors. eta vs tors. theta energy: -62.810 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -1040.238743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.238743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.043930 (E_RNA) where: Base-Base interactions energy: -728.619 where: short stacking energy: -282.003 Base-Backbone interact. energy: -2.787 local terms energy: -313.637899 where: bonds (distance) C4'-P energy: -67.513 bonds (distance) P-C4' energy: -50.206 flat angles C4'-P-C4' energy: -69.755 flat angles P-C4'-P energy: -45.689 tors. eta vs tors. theta energy: -80.475 Dist. restrs. and SS energy: 4.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -1002.487885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.487885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.380037 (E_RNA) where: Base-Base interactions energy: -725.526 where: short stacking energy: -297.035 Base-Backbone interact. energy: -1.334 local terms energy: -283.519815 where: bonds (distance) C4'-P energy: -54.568 bonds (distance) P-C4' energy: -52.179 flat angles C4'-P-C4' energy: -79.220 flat angles P-C4'-P energy: -32.357 tors. eta vs tors. theta energy: -65.197 Dist. restrs. and SS energy: 7.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -926.516196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.516196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.947923 (E_RNA) where: Base-Base interactions energy: -675.565 where: short stacking energy: -252.710 Base-Backbone interact. energy: 0.180 local terms energy: -260.563099 where: bonds (distance) C4'-P energy: -48.555 bonds (distance) P-C4' energy: -70.637 flat angles C4'-P-C4' energy: -61.575 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -62.229 Dist. restrs. and SS energy: 9.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1375.171571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.171571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.803063 (E_RNA) where: Base-Base interactions energy: -977.702 where: short stacking energy: -398.674 Base-Backbone interact. energy: -1.400 local terms energy: -396.701505 where: bonds (distance) C4'-P energy: -68.453 bonds (distance) P-C4' energy: -72.199 flat angles C4'-P-C4' energy: -91.894 flat angles P-C4'-P energy: -57.738 tors. eta vs tors. theta energy: -106.418 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1327.656556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.656556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.483890 (E_RNA) where: Base-Base interactions energy: -923.444 where: short stacking energy: -386.407 Base-Backbone interact. energy: -1.381 local terms energy: -405.658967 where: bonds (distance) C4'-P energy: -77.421 bonds (distance) P-C4' energy: -73.889 flat angles C4'-P-C4' energy: -79.788 flat angles P-C4'-P energy: -57.803 tors. eta vs tors. theta energy: -116.757 Dist. restrs. and SS energy: 2.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -1293.668166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.668166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.932766 (E_RNA) where: Base-Base interactions energy: -902.202 where: short stacking energy: -355.939 Base-Backbone interact. energy: -2.371 local terms energy: -391.359296 where: bonds (distance) C4'-P energy: -74.581 bonds (distance) P-C4' energy: -82.948 flat angles C4'-P-C4' energy: -82.143 flat angles P-C4'-P energy: -54.853 tors. eta vs tors. theta energy: -96.833 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -1252.323970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.323970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.524999 (E_RNA) where: Base-Base interactions energy: -895.293 where: short stacking energy: -367.776 Base-Backbone interact. energy: 0.094 local terms energy: -363.326074 where: bonds (distance) C4'-P energy: -74.739 bonds (distance) P-C4' energy: -60.515 flat angles C4'-P-C4' energy: -77.387 flat angles P-C4'-P energy: -53.525 tors. eta vs tors. theta energy: -97.161 Dist. restrs. and SS energy: 6.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -1167.011475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.011475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.208075 (E_RNA) where: Base-Base interactions energy: -813.340 where: short stacking energy: -323.128 Base-Backbone interact. energy: -0.835 local terms energy: -354.033130 where: bonds (distance) C4'-P energy: -71.853 bonds (distance) P-C4' energy: -68.087 flat angles C4'-P-C4' energy: -79.990 flat angles P-C4'-P energy: -45.085 tors. eta vs tors. theta energy: -89.018 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -1141.093741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.093741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.343081 (E_RNA) where: Base-Base interactions energy: -805.845 where: short stacking energy: -337.364 Base-Backbone interact. energy: -0.411 local terms energy: -337.086354 where: bonds (distance) C4'-P energy: -63.875 bonds (distance) P-C4' energy: -56.217 flat angles C4'-P-C4' energy: -73.269 flat angles P-C4'-P energy: -51.523 tors. eta vs tors. theta energy: -92.203 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -1079.724160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.724160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.007308 (E_RNA) where: Base-Base interactions energy: -754.053 where: short stacking energy: -305.263 Base-Backbone interact. energy: -0.406 local terms energy: -326.547766 where: bonds (distance) C4'-P energy: -64.236 bonds (distance) P-C4' energy: -61.592 flat angles C4'-P-C4' energy: -75.068 flat angles P-C4'-P energy: -46.893 tors. eta vs tors. theta energy: -78.758 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -1055.049275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.049275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.925226 (E_RNA) where: Base-Base interactions energy: -744.131 where: short stacking energy: -302.760 Base-Backbone interact. energy: -3.243 local terms energy: -316.550857 where: bonds (distance) C4'-P energy: -60.771 bonds (distance) P-C4' energy: -66.050 flat angles C4'-P-C4' energy: -71.568 flat angles P-C4'-P energy: -53.643 tors. eta vs tors. theta energy: -64.520 Dist. restrs. and SS energy: 8.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -1034.414240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.414240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.027247 (E_RNA) where: Base-Base interactions energy: -739.915 where: short stacking energy: -303.697 Base-Backbone interact. energy: 2.058 local terms energy: -301.170682 where: bonds (distance) C4'-P energy: -61.448 bonds (distance) P-C4' energy: -48.330 flat angles C4'-P-C4' energy: -69.640 flat angles P-C4'-P energy: -39.832 tors. eta vs tors. theta energy: -81.921 Dist. restrs. and SS energy: 4.613 (S_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: 237 Temperature: 1.350000 Total energy: -928.667785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.667785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.080981 (E_RNA) where: Base-Base interactions energy: -662.325 where: short stacking energy: -278.682 Base-Backbone interact. energy: -0.522 local terms energy: -269.233204 where: bonds (distance) C4'-P energy: -44.427 bonds (distance) P-C4' energy: -62.283 flat angles C4'-P-C4' energy: -68.380 flat angles P-C4'-P energy: -29.940 tors. eta vs tors. theta energy: -64.204 Dist. restrs. and SS energy: 3.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1364.707750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.707750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.977901 (E_RNA) where: Base-Base interactions energy: -964.886 where: short stacking energy: -391.560 Base-Backbone interact. energy: -0.983 local terms energy: -399.108593 where: bonds (distance) C4'-P energy: -75.141 bonds (distance) P-C4' energy: -76.668 flat angles C4'-P-C4' energy: -83.770 flat angles P-C4'-P energy: -57.172 tors. eta vs tors. theta energy: -106.358 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1320.889012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.889012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.898381 (E_RNA) where: Base-Base interactions energy: -933.952 where: short stacking energy: -403.051 Base-Backbone interact. energy: -1.220 local terms energy: -389.726749 where: bonds (distance) C4'-P energy: -75.321 bonds (distance) P-C4' energy: -71.127 flat angles C4'-P-C4' energy: -81.263 flat angles P-C4'-P energy: -58.809 tors. eta vs tors. theta energy: -103.207 Dist. restrs. and SS energy: 4.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -1296.872446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.872446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.408934 (E_RNA) where: Base-Base interactions energy: -920.191 where: short stacking energy: -376.686 Base-Backbone interact. energy: -0.109 local terms energy: -377.108968 where: bonds (distance) C4'-P energy: -59.402 bonds (distance) P-C4' energy: -78.945 flat angles C4'-P-C4' energy: -73.456 flat angles P-C4'-P energy: -52.986 tors. eta vs tors. theta energy: -112.321 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -1237.968164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.968164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.098581 (E_RNA) where: Base-Base interactions energy: -871.807 where: short stacking energy: -343.702 Base-Backbone interact. energy: -3.357 local terms energy: -369.934882 where: bonds (distance) C4'-P energy: -77.257 bonds (distance) P-C4' energy: -73.378 flat angles C4'-P-C4' energy: -72.679 flat angles P-C4'-P energy: -50.992 tors. eta vs tors. theta energy: -95.629 Dist. restrs. and SS energy: 7.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -1182.398624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.398624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.426151 (E_RNA) where: Base-Base interactions energy: -841.638 where: short stacking energy: -340.700 Base-Backbone interact. energy: -1.357 local terms energy: -341.430768 where: bonds (distance) C4'-P energy: -64.027 bonds (distance) P-C4' energy: -69.704 flat angles C4'-P-C4' energy: -74.266 flat angles P-C4'-P energy: -43.997 tors. eta vs tors. theta energy: -89.438 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -1156.707986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.707986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.997799 (E_RNA) where: Base-Base interactions energy: -832.178 where: short stacking energy: -348.398 Base-Backbone interact. energy: -1.642 local terms energy: -324.177637 where: bonds (distance) C4'-P energy: -50.667 bonds (distance) P-C4' energy: -59.973 flat angles C4'-P-C4' energy: -78.519 flat angles P-C4'-P energy: -41.337 tors. eta vs tors. theta energy: -93.682 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -1111.275650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.275650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.443393 (E_RNA) where: Base-Base interactions energy: -796.904 where: short stacking energy: -320.832 Base-Backbone interact. energy: -2.841 local terms energy: -316.699249 where: bonds (distance) C4'-P energy: -60.623 bonds (distance) P-C4' energy: -70.847 flat angles C4'-P-C4' energy: -75.775 flat angles P-C4'-P energy: -34.091 tors. eta vs tors. theta energy: -75.364 Dist. restrs. and SS energy: 5.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -1044.720955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.720955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.217382 (E_RNA) where: Base-Base interactions energy: -734.718 where: short stacking energy: -297.262 Base-Backbone interact. energy: -0.622 local terms energy: -311.877382 where: bonds (distance) C4'-P energy: -69.649 bonds (distance) P-C4' energy: -63.471 flat angles C4'-P-C4' energy: -64.205 flat angles P-C4'-P energy: -31.710 tors. eta vs tors. theta energy: -82.843 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -1048.344516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.344516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.255644 (E_RNA) where: Base-Base interactions energy: -749.977 where: short stacking energy: -287.145 Base-Backbone interact. energy: -2.187 local terms energy: -297.091154 where: bonds (distance) C4'-P energy: -55.803 bonds (distance) P-C4' energy: -49.585 flat angles C4'-P-C4' energy: -70.726 flat angles P-C4'-P energy: -46.629 tors. eta vs tors. theta energy: -74.348 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -969.715707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.715707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.383255 (E_RNA) where: Base-Base interactions energy: -653.212 where: short stacking energy: -261.224 Base-Backbone interact. energy: -2.137 local terms energy: -317.033647 where: bonds (distance) C4'-P energy: -59.221 bonds (distance) P-C4' energy: -79.192 flat angles C4'-P-C4' energy: -72.518 flat angles P-C4'-P energy: -41.950 tors. eta vs tors. theta energy: -64.152 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1391.069625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.069625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.807484 (E_RNA) where: Base-Base interactions energy: -982.248 where: short stacking energy: -396.693 Base-Backbone interact. energy: 0.363 local terms energy: -409.923123 where: bonds (distance) C4'-P energy: -75.406 bonds (distance) P-C4' energy: -82.217 flat angles C4'-P-C4' energy: -93.093 flat angles P-C4'-P energy: -52.219 tors. eta vs tors. theta energy: -106.987 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1336.837502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.837502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.426459 (E_RNA) where: Base-Base interactions energy: -952.742 where: short stacking energy: -388.920 Base-Backbone interact. energy: -4.650 local terms energy: -381.034517 where: bonds (distance) C4'-P energy: -77.391 bonds (distance) P-C4' energy: -69.285 flat angles C4'-P-C4' energy: -73.548 flat angles P-C4'-P energy: -43.434 tors. eta vs tors. theta energy: -117.377 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -1305.366310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.366310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.415947 (E_RNA) where: Base-Base interactions energy: -929.150 where: short stacking energy: -378.759 Base-Backbone interact. energy: -1.659 local terms energy: -378.606750 where: bonds (distance) C4'-P energy: -63.432 bonds (distance) P-C4' energy: -73.792 flat angles C4'-P-C4' energy: -90.392 flat angles P-C4'-P energy: -50.938 tors. eta vs tors. theta energy: -100.053 Dist. restrs. and SS energy: 4.050 (S_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: 239 Temperature: 1.050000 Total energy: -1250.733276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.733276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.949627 (E_RNA) where: Base-Base interactions energy: -879.268 where: short stacking energy: -342.991 Base-Backbone interact. energy: -1.653 local terms energy: -376.029326 where: bonds (distance) C4'-P energy: -70.837 bonds (distance) P-C4' energy: -77.368 flat angles C4'-P-C4' energy: -84.131 flat angles P-C4'-P energy: -52.543 tors. eta vs tors. theta energy: -91.151 Dist. restrs. and SS energy: 6.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -1177.004744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.004744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.116634 (E_RNA) where: Base-Base interactions energy: -812.906 where: short stacking energy: -348.781 Base-Backbone interact. energy: -1.219 local terms energy: -364.991106 where: bonds (distance) C4'-P energy: -65.122 bonds (distance) P-C4' energy: -72.429 flat angles C4'-P-C4' energy: -78.639 flat angles P-C4'-P energy: -47.863 tors. eta vs tors. theta energy: -100.938 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -1154.170887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.170887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.286419 (E_RNA) where: Base-Base interactions energy: -805.300 where: short stacking energy: -330.050 Base-Backbone interact. energy: -2.143 local terms energy: -347.843456 where: bonds (distance) C4'-P energy: -63.430 bonds (distance) P-C4' energy: -75.384 flat angles C4'-P-C4' energy: -77.571 flat angles P-C4'-P energy: -42.603 tors. eta vs tors. theta energy: -88.856 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -1080.488033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.488033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.279246 (E_RNA) where: Base-Base interactions energy: -757.634 where: short stacking energy: -325.335 Base-Backbone interact. energy: -2.330 local terms energy: -325.314715 where: bonds (distance) C4'-P energy: -63.671 bonds (distance) P-C4' energy: -70.318 flat angles C4'-P-C4' energy: -65.312 flat angles P-C4'-P energy: -42.758 tors. eta vs tors. theta energy: -83.255 Dist. restrs. and SS energy: 4.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -1056.269700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.269700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.810555 (E_RNA) where: Base-Base interactions energy: -749.948 where: short stacking energy: -302.302 Base-Backbone interact. energy: -0.411 local terms energy: -309.451055 where: bonds (distance) C4'-P energy: -55.053 bonds (distance) P-C4' energy: -63.173 flat angles C4'-P-C4' energy: -68.576 flat angles P-C4'-P energy: -42.527 tors. eta vs tors. theta energy: -80.123 Dist. restrs. and SS energy: 3.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -1012.886263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.886263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.188899 (E_RNA) where: Base-Base interactions energy: -725.218 where: short stacking energy: -280.033 Base-Backbone interact. energy: -1.268 local terms energy: -288.703035 where: bonds (distance) C4'-P energy: -52.301 bonds (distance) P-C4' energy: -70.083 flat angles C4'-P-C4' energy: -68.891 flat angles P-C4'-P energy: -36.642 tors. eta vs tors. theta energy: -60.785 Dist. restrs. and SS energy: 2.303 (S_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: 239 Temperature: 1.350000 Total energy: -972.028953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.028953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.376349 (E_RNA) where: Base-Base interactions energy: -687.704 where: short stacking energy: -278.163 Base-Backbone interact. energy: 2.770 local terms energy: -291.441524 where: bonds (distance) C4'-P energy: -56.137 bonds (distance) P-C4' energy: -65.718 flat angles C4'-P-C4' energy: -67.756 flat angles P-C4'-P energy: -33.439 tors. eta vs tors. theta energy: -68.392 Dist. restrs. and SS energy: 4.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1344.477446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.477446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.637719 (E_RNA) where: Base-Base interactions energy: -949.403 where: short stacking energy: -405.817 Base-Backbone interact. energy: 0.353 local terms energy: -397.587682 where: bonds (distance) C4'-P energy: -79.104 bonds (distance) P-C4' energy: -66.834 flat angles C4'-P-C4' energy: -77.379 flat angles P-C4'-P energy: -62.145 tors. eta vs tors. theta energy: -112.126 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1323.661258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.661258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.218870 (E_RNA) where: Base-Base interactions energy: -953.609 where: short stacking energy: -387.765 Base-Backbone interact. energy: -1.543 local terms energy: -369.067516 where: bonds (distance) C4'-P energy: -72.876 bonds (distance) P-C4' energy: -76.570 flat angles C4'-P-C4' energy: -84.293 flat angles P-C4'-P energy: -41.873 tors. eta vs tors. theta energy: -93.456 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -1283.160520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.160520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.222563 (E_RNA) where: Base-Base interactions energy: -903.055 where: short stacking energy: -378.299 Base-Backbone interact. energy: 0.370 local terms energy: -383.537869 where: bonds (distance) C4'-P energy: -79.760 bonds (distance) P-C4' energy: -73.589 flat angles C4'-P-C4' energy: -80.818 flat angles P-C4'-P energy: -50.761 tors. eta vs tors. theta energy: -98.610 Dist. restrs. and SS energy: 3.062 (S_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: 240 Temperature: 1.050000 Total energy: -1258.306467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.306467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.393881 (E_RNA) where: Base-Base interactions energy: -889.833 where: short stacking energy: -363.039 Base-Backbone interact. energy: -2.018 local terms energy: -371.542683 where: bonds (distance) C4'-P energy: -68.763 bonds (distance) P-C4' energy: -65.026 flat angles C4'-P-C4' energy: -84.251 flat angles P-C4'-P energy: -52.506 tors. eta vs tors. theta energy: -100.996 Dist. restrs. and SS energy: 5.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -1175.624519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.624519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.041551 (E_RNA) where: Base-Base interactions energy: -808.154 where: short stacking energy: -330.709 Base-Backbone interact. energy: -1.271 local terms energy: -367.616294 where: bonds (distance) C4'-P energy: -68.428 bonds (distance) P-C4' energy: -69.299 flat angles C4'-P-C4' energy: -83.409 flat angles P-C4'-P energy: -54.037 tors. eta vs tors. theta energy: -92.443 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -1151.619921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.619921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.918832 (E_RNA) where: Base-Base interactions energy: -818.083 where: short stacking energy: -337.498 Base-Backbone interact. energy: -0.572 local terms energy: -335.263297 where: bonds (distance) C4'-P energy: -64.781 bonds (distance) P-C4' energy: -71.338 flat angles C4'-P-C4' energy: -78.691 flat angles P-C4'-P energy: -32.187 tors. eta vs tors. theta energy: -88.267 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -1041.612498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.612498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.175649 (E_RNA) where: Base-Base interactions energy: -738.399 where: short stacking energy: -291.435 Base-Backbone interact. energy: -1.713 local terms energy: -303.064106 where: bonds (distance) C4'-P energy: -67.675 bonds (distance) P-C4' energy: -61.389 flat angles C4'-P-C4' energy: -62.710 flat angles P-C4'-P energy: -47.230 tors. eta vs tors. theta energy: -64.060 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -1033.025877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.025877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.615111 (E_RNA) where: Base-Base interactions energy: -729.144 where: short stacking energy: -294.607 Base-Backbone interact. energy: 1.389 local terms energy: -311.860693 where: bonds (distance) C4'-P energy: -58.426 bonds (distance) P-C4' energy: -60.176 flat angles C4'-P-C4' energy: -61.853 flat angles P-C4'-P energy: -55.884 tors. eta vs tors. theta energy: -75.522 Dist. restrs. and SS energy: 6.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -1013.899922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.899922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.119020 (E_RNA) where: Base-Base interactions energy: -719.558 where: short stacking energy: -274.156 Base-Backbone interact. energy: 5.273 local terms energy: -302.833462 where: bonds (distance) C4'-P energy: -58.244 bonds (distance) P-C4' energy: -67.879 flat angles C4'-P-C4' energy: -59.552 flat angles P-C4'-P energy: -48.031 tors. eta vs tors. theta energy: -69.127 Dist. restrs. and SS energy: 3.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -939.014611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.014611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.025487 (E_RNA) where: Base-Base interactions energy: -671.091 where: short stacking energy: -273.245 Base-Backbone interact. energy: 4.008 local terms energy: -275.943261 where: bonds (distance) C4'-P energy: -58.105 bonds (distance) P-C4' energy: -54.378 flat angles C4'-P-C4' energy: -60.727 flat angles P-C4'-P energy: -44.538 tors. eta vs tors. theta energy: -58.195 Dist. restrs. and SS energy: 4.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1350.687844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.687844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.234323 (E_RNA) where: Base-Base interactions energy: -961.934 where: short stacking energy: -395.032 Base-Backbone interact. energy: -2.538 local terms energy: -387.761561 where: bonds (distance) C4'-P energy: -71.428 bonds (distance) P-C4' energy: -73.538 flat angles C4'-P-C4' energy: -80.186 flat angles P-C4'-P energy: -51.247 tors. eta vs tors. theta energy: -111.362 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1331.629854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.629854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.707736 (E_RNA) where: Base-Base interactions energy: -950.776 where: short stacking energy: -379.204 Base-Backbone interact. energy: -1.421 local terms energy: -380.510187 where: bonds (distance) C4'-P energy: -72.138 bonds (distance) P-C4' energy: -78.416 flat angles C4'-P-C4' energy: -84.882 flat angles P-C4'-P energy: -47.151 tors. eta vs tors. theta energy: -97.923 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -1294.725731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.725731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.098155 (E_RNA) where: Base-Base interactions energy: -910.825 where: short stacking energy: -376.069 Base-Backbone interact. energy: 0.493 local terms energy: -387.767088 where: bonds (distance) C4'-P energy: -73.737 bonds (distance) P-C4' energy: -68.110 flat angles C4'-P-C4' energy: -93.109 flat angles P-C4'-P energy: -50.700 tors. eta vs tors. theta energy: -102.112 Dist. restrs. and SS energy: 3.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -1237.382222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.382222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.407408 (E_RNA) where: Base-Base interactions energy: -876.760 where: short stacking energy: -378.643 Base-Backbone interact. energy: -0.677 local terms energy: -366.969914 where: bonds (distance) C4'-P energy: -71.149 bonds (distance) P-C4' energy: -70.885 flat angles C4'-P-C4' energy: -77.530 flat angles P-C4'-P energy: -50.094 tors. eta vs tors. theta energy: -97.312 Dist. restrs. and SS energy: 7.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -1192.305130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.305130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.611775 (E_RNA) where: Base-Base interactions energy: -829.330 where: short stacking energy: -342.265 Base-Backbone interact. energy: -0.607 local terms energy: -364.674778 where: bonds (distance) C4'-P energy: -64.147 bonds (distance) P-C4' energy: -64.337 flat angles C4'-P-C4' energy: -83.630 flat angles P-C4'-P energy: -52.863 tors. eta vs tors. theta energy: -99.697 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -1166.585982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.585982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.554801 (E_RNA) where: Base-Base interactions energy: -820.579 where: short stacking energy: -319.584 Base-Backbone interact. energy: -1.246 local terms energy: -345.730364 where: bonds (distance) C4'-P energy: -67.250 bonds (distance) P-C4' energy: -62.186 flat angles C4'-P-C4' energy: -71.167 flat angles P-C4'-P energy: -48.396 tors. eta vs tors. theta energy: -96.731 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -1059.801874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.801874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.381264 (E_RNA) where: Base-Base interactions energy: -747.642 where: short stacking energy: -295.799 Base-Backbone interact. energy: -0.998 local terms energy: -313.742004 where: bonds (distance) C4'-P energy: -63.401 bonds (distance) P-C4' energy: -63.561 flat angles C4'-P-C4' energy: -73.056 flat angles P-C4'-P energy: -41.315 tors. eta vs tors. theta energy: -72.409 Dist. restrs. and SS energy: 2.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -1037.097372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.097372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.175590 (E_RNA) where: Base-Base interactions energy: -744.951 where: short stacking energy: -292.400 Base-Backbone interact. energy: -0.986 local terms energy: -293.238422 where: bonds (distance) C4'-P energy: -59.181 bonds (distance) P-C4' energy: -59.703 flat angles C4'-P-C4' energy: -61.976 flat angles P-C4'-P energy: -34.962 tors. eta vs tors. theta energy: -77.416 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -973.749959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.749959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.020785 (E_RNA) where: Base-Base interactions energy: -695.435 where: short stacking energy: -278.976 Base-Backbone interact. energy: -1.298 local terms energy: -283.287122 where: bonds (distance) C4'-P energy: -52.830 bonds (distance) P-C4' energy: -62.556 flat angles C4'-P-C4' energy: -67.503 flat angles P-C4'-P energy: -37.752 tors. eta vs tors. theta energy: -62.647 Dist. restrs. and SS energy: 6.271 (S_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: -968.706622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.706622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.560677 (E_RNA) where: Base-Base interactions energy: -679.062 where: short stacking energy: -268.982 Base-Backbone interact. energy: -0.744 local terms energy: -298.754811 where: bonds (distance) C4'-P energy: -46.251 bonds (distance) P-C4' energy: -63.955 flat angles C4'-P-C4' energy: -74.858 flat angles P-C4'-P energy: -42.545 tors. eta vs tors. theta energy: -71.147 Dist. restrs. and SS energy: 9.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1326.094454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.094454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.996462 (E_RNA) where: Base-Base interactions energy: -925.258 where: short stacking energy: -382.127 Base-Backbone interact. energy: -1.838 local terms energy: -399.900439 where: bonds (distance) C4'-P energy: -78.741 bonds (distance) P-C4' energy: -77.695 flat angles C4'-P-C4' energy: -87.727 flat angles P-C4'-P energy: -57.194 tors. eta vs tors. theta energy: -98.544 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1347.862509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.862509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.491971 (E_RNA) where: Base-Base interactions energy: -958.974 where: short stacking energy: -390.498 Base-Backbone interact. energy: -1.811 local terms energy: -387.706821 where: bonds (distance) C4'-P energy: -73.433 bonds (distance) P-C4' energy: -78.559 flat angles C4'-P-C4' energy: -83.203 flat angles P-C4'-P energy: -50.351 tors. eta vs tors. theta energy: -102.161 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -1276.885029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.885029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.104717 (E_RNA) where: Base-Base interactions energy: -909.399 where: short stacking energy: -380.780 Base-Backbone interact. energy: 1.285 local terms energy: -371.990728 where: bonds (distance) C4'-P energy: -70.706 bonds (distance) P-C4' energy: -60.955 flat angles C4'-P-C4' energy: -82.991 flat angles P-C4'-P energy: -50.643 tors. eta vs tors. theta energy: -106.697 Dist. restrs. and SS energy: 3.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -1228.808326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.808326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.997489 (E_RNA) where: Base-Base interactions energy: -867.923 where: short stacking energy: -354.244 Base-Backbone interact. energy: -1.730 local terms energy: -365.345070 where: bonds (distance) C4'-P energy: -63.676 bonds (distance) P-C4' energy: -69.143 flat angles C4'-P-C4' energy: -76.737 flat angles P-C4'-P energy: -54.077 tors. eta vs tors. theta energy: -101.713 Dist. restrs. and SS energy: 6.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -1198.886956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.886956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.953952 (E_RNA) where: Base-Base interactions energy: -829.723 where: short stacking energy: -337.824 Base-Backbone interact. energy: -0.824 local terms energy: -369.407130 where: bonds (distance) C4'-P energy: -63.610 bonds (distance) P-C4' energy: -69.995 flat angles C4'-P-C4' energy: -79.413 flat angles P-C4'-P energy: -53.319 tors. eta vs tors. theta energy: -103.070 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -1169.747169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.747169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.309641 (E_RNA) where: Base-Base interactions energy: -834.142 where: short stacking energy: -342.958 Base-Backbone interact. energy: -1.284 local terms energy: -336.883508 where: bonds (distance) C4'-P energy: -67.955 bonds (distance) P-C4' energy: -61.162 flat angles C4'-P-C4' energy: -80.615 flat angles P-C4'-P energy: -40.365 tors. eta vs tors. theta energy: -86.787 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -1094.687213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.687213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.140585 (E_RNA) where: Base-Base interactions energy: -784.769 where: short stacking energy: -321.193 Base-Backbone interact. energy: -0.989 local terms energy: -312.383068 where: bonds (distance) C4'-P energy: -61.477 bonds (distance) P-C4' energy: -55.240 flat angles C4'-P-C4' energy: -79.265 flat angles P-C4'-P energy: -36.663 tors. eta vs tors. theta energy: -79.738 Dist. restrs. and SS energy: 3.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -1027.112860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.112860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.960884 (E_RNA) where: Base-Base interactions energy: -706.059 where: short stacking energy: -291.046 Base-Backbone interact. energy: -2.905 local terms energy: -320.996599 where: bonds (distance) C4'-P energy: -59.301 bonds (distance) P-C4' energy: -70.806 flat angles C4'-P-C4' energy: -75.018 flat angles P-C4'-P energy: -43.952 tors. eta vs tors. theta energy: -71.920 Dist. restrs. and SS energy: 2.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -952.206480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.206480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.272028 (E_RNA) where: Base-Base interactions energy: -676.015 where: short stacking energy: -262.489 Base-Backbone interact. energy: -1.270 local terms energy: -281.986758 where: bonds (distance) C4'-P energy: -69.339 bonds (distance) P-C4' energy: -61.777 flat angles C4'-P-C4' energy: -57.686 flat angles P-C4'-P energy: -30.109 tors. eta vs tors. theta energy: -63.076 Dist. restrs. and SS energy: 7.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -927.794859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.794859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.103027 (E_RNA) where: Base-Base interactions energy: -636.507 where: short stacking energy: -247.374 Base-Backbone interact. energy: -2.258 local terms energy: -292.338226 where: bonds (distance) C4'-P energy: -62.147 bonds (distance) P-C4' energy: -49.654 flat angles C4'-P-C4' energy: -64.557 flat angles P-C4'-P energy: -46.864 tors. eta vs tors. theta energy: -69.116 Dist. restrs. and SS energy: 3.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1337.963740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.963740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.117517 (E_RNA) where: Base-Base interactions energy: -940.954 where: short stacking energy: -377.820 Base-Backbone interact. energy: -0.959 local terms energy: -398.204151 where: bonds (distance) C4'-P energy: -75.448 bonds (distance) P-C4' energy: -68.061 flat angles C4'-P-C4' energy: -83.055 flat angles P-C4'-P energy: -66.476 tors. eta vs tors. theta energy: -105.164 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1340.469966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.469966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.352798 (E_RNA) where: Base-Base interactions energy: -951.355 where: short stacking energy: -381.517 Base-Backbone interact. energy: -1.584 local terms energy: -388.413537 where: bonds (distance) C4'-P energy: -65.782 bonds (distance) P-C4' energy: -84.787 flat angles C4'-P-C4' energy: -80.223 flat angles P-C4'-P energy: -54.842 tors. eta vs tors. theta energy: -102.780 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -1287.812533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.812533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.873363 (E_RNA) where: Base-Base interactions energy: -917.636 where: short stacking energy: -366.799 Base-Backbone interact. energy: -0.880 local terms energy: -372.357189 where: bonds (distance) C4'-P energy: -61.643 bonds (distance) P-C4' energy: -69.865 flat angles C4'-P-C4' energy: -77.490 flat angles P-C4'-P energy: -59.727 tors. eta vs tors. theta energy: -103.633 Dist. restrs. and SS energy: 3.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -1246.643718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.643718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.289424 (E_RNA) where: Base-Base interactions energy: -875.588 where: short stacking energy: -362.596 Base-Backbone interact. energy: -0.417 local terms energy: -377.284428 where: bonds (distance) C4'-P energy: -65.335 bonds (distance) P-C4' energy: -77.401 flat angles C4'-P-C4' energy: -80.140 flat angles P-C4'-P energy: -50.374 tors. eta vs tors. theta energy: -104.034 Dist. restrs. and SS energy: 6.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -1185.177601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.177601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.199929 (E_RNA) where: Base-Base interactions energy: -826.154 where: short stacking energy: -324.406 Base-Backbone interact. energy: -1.908 local terms energy: -358.138487 where: bonds (distance) C4'-P energy: -56.512 bonds (distance) P-C4' energy: -79.892 flat angles C4'-P-C4' energy: -86.850 flat angles P-C4'-P energy: -52.986 tors. eta vs tors. theta energy: -81.898 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -1135.153627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.153627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.841268 (E_RNA) where: Base-Base interactions energy: -775.938 where: short stacking energy: -346.268 Base-Backbone interact. energy: -1.834 local terms energy: -360.068782 where: bonds (distance) C4'-P energy: -66.151 bonds (distance) P-C4' energy: -67.748 flat angles C4'-P-C4' energy: -75.890 flat angles P-C4'-P energy: -49.320 tors. eta vs tors. theta energy: -100.960 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -1112.839280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.839280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.297841 (E_RNA) where: Base-Base interactions energy: -788.676 where: short stacking energy: -310.924 Base-Backbone interact. energy: -2.105 local terms energy: -326.516836 where: bonds (distance) C4'-P energy: -61.725 bonds (distance) P-C4' energy: -72.852 flat angles C4'-P-C4' energy: -65.111 flat angles P-C4'-P energy: -45.891 tors. eta vs tors. theta energy: -80.938 Dist. restrs. and SS energy: 4.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -1046.200031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.200031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.334310 (E_RNA) where: Base-Base interactions energy: -743.878 where: short stacking energy: -300.266 Base-Backbone interact. energy: -0.676 local terms energy: -303.780355 where: bonds (distance) C4'-P energy: -53.243 bonds (distance) P-C4' energy: -70.148 flat angles C4'-P-C4' energy: -61.294 flat angles P-C4'-P energy: -40.849 tors. eta vs tors. theta energy: -78.246 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -967.586054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.586054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.633543 (E_RNA) where: Base-Base interactions energy: -665.655 where: short stacking energy: -243.288 Base-Backbone interact. energy: -2.096 local terms energy: -303.882489 where: bonds (distance) C4'-P energy: -57.955 bonds (distance) P-C4' energy: -75.025 flat angles C4'-P-C4' energy: -71.184 flat angles P-C4'-P energy: -48.434 tors. eta vs tors. theta energy: -51.285 Dist. restrs. and SS energy: 4.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -954.926495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.926495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.452505 (E_RNA) where: Base-Base interactions energy: -669.661 where: short stacking energy: -276.997 Base-Backbone interact. energy: -0.703 local terms energy: -293.088553 where: bonds (distance) C4'-P energy: -49.613 bonds (distance) P-C4' energy: -69.961 flat angles C4'-P-C4' energy: -72.225 flat angles P-C4'-P energy: -38.979 tors. eta vs tors. theta energy: -62.310 Dist. restrs. and SS energy: 8.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1360.814323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.814323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.807277 (E_RNA) where: Base-Base interactions energy: -952.222 where: short stacking energy: -385.498 Base-Backbone interact. energy: -1.655 local terms energy: -407.929924 where: bonds (distance) C4'-P energy: -79.172 bonds (distance) P-C4' energy: -81.722 flat angles C4'-P-C4' energy: -86.881 flat angles P-C4'-P energy: -54.914 tors. eta vs tors. theta energy: -105.241 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1307.111935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.111935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.374627 (E_RNA) where: Base-Base interactions energy: -910.906 where: short stacking energy: -381.745 Base-Backbone interact. energy: -0.514 local terms energy: -396.954214 where: bonds (distance) C4'-P energy: -78.391 bonds (distance) P-C4' energy: -72.772 flat angles C4'-P-C4' energy: -80.579 flat angles P-C4'-P energy: -52.655 tors. eta vs tors. theta energy: -112.557 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -1307.397924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.397924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.950845 (E_RNA) where: Base-Base interactions energy: -919.009 where: short stacking energy: -389.129 Base-Backbone interact. energy: -0.245 local terms energy: -391.696738 where: bonds (distance) C4'-P energy: -65.575 bonds (distance) P-C4' energy: -74.621 flat angles C4'-P-C4' energy: -81.057 flat angles P-C4'-P energy: -58.053 tors. eta vs tors. theta energy: -112.391 Dist. restrs. and SS energy: 3.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -1249.977494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.977494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.564123 (E_RNA) where: Base-Base interactions energy: -882.474 where: short stacking energy: -364.094 Base-Backbone interact. energy: -0.457 local terms energy: -373.633969 where: bonds (distance) C4'-P energy: -62.472 bonds (distance) P-C4' energy: -72.846 flat angles C4'-P-C4' energy: -70.518 flat angles P-C4'-P energy: -61.553 tors. eta vs tors. theta energy: -106.244 Dist. restrs. and SS energy: 6.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -1220.747137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.747137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.737054 (E_RNA) where: Base-Base interactions energy: -854.486 where: short stacking energy: -366.547 Base-Backbone interact. energy: -0.967 local terms energy: -366.284182 where: bonds (distance) C4'-P energy: -56.712 bonds (distance) P-C4' energy: -72.210 flat angles C4'-P-C4' energy: -78.818 flat angles P-C4'-P energy: -56.175 tors. eta vs tors. theta energy: -102.369 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -1129.374739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.374739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.764231 (E_RNA) where: Base-Base interactions energy: -809.254 where: short stacking energy: -324.291 Base-Backbone interact. energy: -0.357 local terms energy: -323.153011 where: bonds (distance) C4'-P energy: -58.517 bonds (distance) P-C4' energy: -57.609 flat angles C4'-P-C4' energy: -78.627 flat angles P-C4'-P energy: -46.148 tors. eta vs tors. theta energy: -82.253 Dist. restrs. and SS energy: 3.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -1125.802773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.802773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.210330 (E_RNA) where: Base-Base interactions energy: -788.414 where: short stacking energy: -328.965 Base-Backbone interact. energy: -0.578 local terms energy: -341.217989 where: bonds (distance) C4'-P energy: -73.422 bonds (distance) P-C4' energy: -80.136 flat angles C4'-P-C4' energy: -69.897 flat angles P-C4'-P energy: -37.596 tors. eta vs tors. theta energy: -80.167 Dist. restrs. and SS energy: 4.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -1035.697987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.697987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.868568 (E_RNA) where: Base-Base interactions energy: -720.499 where: short stacking energy: -295.504 Base-Backbone interact. energy: -0.895 local terms energy: -315.474155 where: bonds (distance) C4'-P energy: -54.758 bonds (distance) P-C4' energy: -71.754 flat angles C4'-P-C4' energy: -68.554 flat angles P-C4'-P energy: -45.491 tors. eta vs tors. theta energy: -74.916 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -967.821859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.821859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.143798 (E_RNA) where: Base-Base interactions energy: -675.180 where: short stacking energy: -267.112 Base-Backbone interact. energy: 3.170 local terms energy: -298.133828 where: bonds (distance) C4'-P energy: -66.260 bonds (distance) P-C4' energy: -60.814 flat angles C4'-P-C4' energy: -70.189 flat angles P-C4'-P energy: -41.772 tors. eta vs tors. theta energy: -59.099 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -976.536631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.536631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.353764 (E_RNA) where: Base-Base interactions energy: -677.209 where: short stacking energy: -278.687 Base-Backbone interact. energy: 1.902 local terms energy: -305.047545 where: bonds (distance) C4'-P energy: -49.969 bonds (distance) P-C4' energy: -62.515 flat angles C4'-P-C4' energy: -69.475 flat angles P-C4'-P energy: -49.436 tors. eta vs tors. theta energy: -73.652 Dist. restrs. and SS energy: 3.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1360.297331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.297331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.987139 (E_RNA) where: Base-Base interactions energy: -962.178 where: short stacking energy: -377.570 Base-Backbone interact. energy: -2.473 local terms energy: -397.335785 where: bonds (distance) C4'-P energy: -68.952 bonds (distance) P-C4' energy: -74.146 flat angles C4'-P-C4' energy: -85.280 flat angles P-C4'-P energy: -63.052 tors. eta vs tors. theta energy: -105.905 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -1310.627828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.627828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.306962 (E_RNA) where: Base-Base interactions energy: -927.816 where: short stacking energy: -388.462 Base-Backbone interact. energy: -2.993 local terms energy: -380.498012 where: bonds (distance) C4'-P energy: -67.035 bonds (distance) P-C4' energy: -78.395 flat angles C4'-P-C4' energy: -76.931 flat angles P-C4'-P energy: -53.455 tors. eta vs tors. theta energy: -104.682 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -1304.643252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.643252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.849334 (E_RNA) where: Base-Base interactions energy: -927.706 where: short stacking energy: -372.646 Base-Backbone interact. energy: 0.881 local terms energy: -381.024681 where: bonds (distance) C4'-P energy: -72.007 bonds (distance) P-C4' energy: -67.588 flat angles C4'-P-C4' energy: -82.394 flat angles P-C4'-P energy: -52.799 tors. eta vs tors. theta energy: -106.237 Dist. restrs. and SS energy: 3.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -1254.001157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.001157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.973349 (E_RNA) where: Base-Base interactions energy: -875.180 where: short stacking energy: -365.152 Base-Backbone interact. energy: -1.026 local terms energy: -384.767393 where: bonds (distance) C4'-P energy: -70.695 bonds (distance) P-C4' energy: -70.819 flat angles C4'-P-C4' energy: -74.764 flat angles P-C4'-P energy: -59.636 tors. eta vs tors. theta energy: -108.852 Dist. restrs. and SS energy: 6.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -1209.790922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.790922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.401714 (E_RNA) where: Base-Base interactions energy: -860.060 where: short stacking energy: -356.268 Base-Backbone interact. energy: -1.757 local terms energy: -348.584690 where: bonds (distance) C4'-P energy: -61.823 bonds (distance) P-C4' energy: -63.246 flat angles C4'-P-C4' energy: -73.715 flat angles P-C4'-P energy: -48.532 tors. eta vs tors. theta energy: -101.269 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -1176.687758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.687758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.224591 (E_RNA) where: Base-Base interactions energy: -845.199 where: short stacking energy: -327.160 Base-Backbone interact. energy: -0.533 local terms energy: -333.492170 where: bonds (distance) C4'-P energy: -59.816 bonds (distance) P-C4' energy: -64.622 flat angles C4'-P-C4' energy: -75.988 flat angles P-C4'-P energy: -50.050 tors. eta vs tors. theta energy: -83.017 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -1072.158859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.158859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.242170 (E_RNA) where: Base-Base interactions energy: -758.193 where: short stacking energy: -339.862 Base-Backbone interact. energy: -1.842 local terms energy: -317.207397 where: bonds (distance) C4'-P energy: -66.247 bonds (distance) P-C4' energy: -55.392 flat angles C4'-P-C4' energy: -69.919 flat angles P-C4'-P energy: -35.063 tors. eta vs tors. theta energy: -90.586 Dist. restrs. and SS energy: 5.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -1006.961874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.961874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.853122 (E_RNA) where: Base-Base interactions energy: -714.581 where: short stacking energy: -291.895 Base-Backbone interact. energy: 2.322 local terms energy: -296.594857 where: bonds (distance) C4'-P energy: -54.296 bonds (distance) P-C4' energy: -60.208 flat angles C4'-P-C4' energy: -63.900 flat angles P-C4'-P energy: -47.001 tors. eta vs tors. theta energy: -71.191 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -997.181057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.181057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.451607 (E_RNA) where: Base-Base interactions energy: -712.633 where: short stacking energy: -292.545 Base-Backbone interact. energy: -0.949 local terms energy: -291.870095 where: bonds (distance) C4'-P energy: -67.248 bonds (distance) P-C4' energy: -68.468 flat angles C4'-P-C4' energy: -70.896 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -63.820 Dist. restrs. and SS energy: 8.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -971.921948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.921948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.553428 (E_RNA) where: Base-Base interactions energy: -701.632 where: short stacking energy: -282.675 Base-Backbone interact. energy: 1.660 local terms energy: -276.581206 where: bonds (distance) C4'-P energy: -58.772 bonds (distance) P-C4' energy: -60.406 flat angles C4'-P-C4' energy: -54.070 flat angles P-C4'-P energy: -44.340 tors. eta vs tors. theta energy: -58.992 Dist. restrs. and SS energy: 4.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1363.939890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.939890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.405761 (E_RNA) where: Base-Base interactions energy: -971.590 where: short stacking energy: -415.896 Base-Backbone interact. energy: -3.296 local terms energy: -389.520005 where: bonds (distance) C4'-P energy: -71.362 bonds (distance) P-C4' energy: -73.851 flat angles C4'-P-C4' energy: -82.750 flat angles P-C4'-P energy: -59.352 tors. eta vs tors. theta energy: -102.206 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1327.879428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.879428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.331198 (E_RNA) where: Base-Base interactions energy: -937.056 where: short stacking energy: -385.887 Base-Backbone interact. energy: -1.397 local terms energy: -390.877426 where: bonds (distance) C4'-P energy: -74.631 bonds (distance) P-C4' energy: -77.028 flat angles C4'-P-C4' energy: -91.084 flat angles P-C4'-P energy: -46.970 tors. eta vs tors. theta energy: -101.164 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -1278.751051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.751051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.243353 (E_RNA) where: Base-Base interactions energy: -886.845 where: short stacking energy: -383.424 Base-Backbone interact. energy: 3.404 local terms energy: -405.802326 where: bonds (distance) C4'-P energy: -71.910 bonds (distance) P-C4' energy: -70.240 flat angles C4'-P-C4' energy: -88.738 flat angles P-C4'-P energy: -58.138 tors. eta vs tors. theta energy: -116.777 Dist. restrs. and SS energy: 10.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -1279.362155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.362155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.596528 (E_RNA) where: Base-Base interactions energy: -898.341 where: short stacking energy: -378.575 Base-Backbone interact. energy: -0.953 local terms energy: -383.302716 where: bonds (distance) C4'-P energy: -65.663 bonds (distance) P-C4' energy: -75.730 flat angles C4'-P-C4' energy: -76.473 flat angles P-C4'-P energy: -59.330 tors. eta vs tors. theta energy: -106.107 Dist. restrs. and SS energy: 3.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -1208.685716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.685716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.213962 (E_RNA) where: Base-Base interactions energy: -864.022 where: short stacking energy: -371.705 Base-Backbone interact. energy: -0.508 local terms energy: -346.684655 where: bonds (distance) C4'-P energy: -68.554 bonds (distance) P-C4' energy: -62.121 flat angles C4'-P-C4' energy: -68.150 flat angles P-C4'-P energy: -46.371 tors. eta vs tors. theta energy: -101.489 Dist. restrs. and SS energy: 2.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -1145.821801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.821801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.739846 (E_RNA) where: Base-Base interactions energy: -798.874 where: short stacking energy: -337.042 Base-Backbone interact. energy: 0.314 local terms energy: -348.179433 where: bonds (distance) C4'-P energy: -64.911 bonds (distance) P-C4' energy: -68.882 flat angles C4'-P-C4' energy: -74.166 flat angles P-C4'-P energy: -49.754 tors. eta vs tors. theta energy: -90.467 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -1087.694096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.694096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.148347 (E_RNA) where: Base-Base interactions energy: -747.257 where: short stacking energy: -336.244 Base-Backbone interact. energy: -1.047 local terms energy: -344.844232 where: bonds (distance) C4'-P energy: -67.497 bonds (distance) P-C4' energy: -69.348 flat angles C4'-P-C4' energy: -78.052 flat angles P-C4'-P energy: -36.311 tors. eta vs tors. theta energy: -93.636 Dist. restrs. and SS energy: 5.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -1041.793913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.793913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.594868 (E_RNA) where: Base-Base interactions energy: -758.742 where: short stacking energy: -301.845 Base-Backbone interact. energy: -0.825 local terms energy: -288.028021 where: bonds (distance) C4'-P energy: -48.705 bonds (distance) P-C4' energy: -49.200 flat angles C4'-P-C4' energy: -67.424 flat angles P-C4'-P energy: -50.186 tors. eta vs tors. theta energy: -72.513 Dist. restrs. and SS energy: 5.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -965.083461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.083461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.647266 (E_RNA) where: Base-Base interactions energy: -661.975 where: short stacking energy: -273.182 Base-Backbone interact. energy: -1.447 local terms energy: -309.225177 where: bonds (distance) C4'-P energy: -68.882 bonds (distance) P-C4' energy: -65.048 flat angles C4'-P-C4' energy: -66.096 flat angles P-C4'-P energy: -47.593 tors. eta vs tors. theta energy: -61.606 Dist. restrs. and SS energy: 7.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -964.253841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.253841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.266902 (E_RNA) where: Base-Base interactions energy: -671.200 where: short stacking energy: -276.230 Base-Backbone interact. energy: 0.471 local terms energy: -296.538195 where: bonds (distance) C4'-P energy: -62.201 bonds (distance) P-C4' energy: -59.609 flat angles C4'-P-C4' energy: -66.229 flat angles P-C4'-P energy: -49.373 tors. eta vs tors. theta energy: -59.125 Dist. restrs. and SS energy: 3.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1370.534602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.534602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.567083 (E_RNA) where: Base-Base interactions energy: -975.211 where: short stacking energy: -397.187 Base-Backbone interact. energy: -1.087 local terms energy: -395.269027 where: bonds (distance) C4'-P energy: -61.709 bonds (distance) P-C4' energy: -81.938 flat angles C4'-P-C4' energy: -80.471 flat angles P-C4'-P energy: -65.520 tors. eta vs tors. theta energy: -105.631 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1331.311452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.311452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.685964 (E_RNA) where: Base-Base interactions energy: -943.186 where: short stacking energy: -380.892 Base-Backbone interact. energy: 2.334 local terms energy: -391.833774 where: bonds (distance) C4'-P energy: -68.260 bonds (distance) P-C4' energy: -76.693 flat angles C4'-P-C4' energy: -85.937 flat angles P-C4'-P energy: -58.107 tors. eta vs tors. theta energy: -102.836 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -1268.621201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.621201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.629764 (E_RNA) where: Base-Base interactions energy: -893.937 where: short stacking energy: -386.765 Base-Backbone interact. energy: -4.156 local terms energy: -379.536647 where: bonds (distance) C4'-P energy: -68.084 bonds (distance) P-C4' energy: -63.753 flat angles C4'-P-C4' energy: -83.485 flat angles P-C4'-P energy: -57.507 tors. eta vs tors. theta energy: -106.707 Dist. restrs. and SS energy: 9.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -1246.373648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.373648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.376160 (E_RNA) where: Base-Base interactions energy: -871.924 where: short stacking energy: -361.475 Base-Backbone interact. energy: -2.233 local terms energy: -374.219106 where: bonds (distance) C4'-P energy: -70.157 bonds (distance) P-C4' energy: -67.280 flat angles C4'-P-C4' energy: -75.673 flat angles P-C4'-P energy: -57.513 tors. eta vs tors. theta energy: -103.595 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -1214.076286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.076286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.432204 (E_RNA) where: Base-Base interactions energy: -878.058 where: short stacking energy: -336.454 Base-Backbone interact. energy: -2.569 local terms energy: -335.805379 where: bonds (distance) C4'-P energy: -65.350 bonds (distance) P-C4' energy: -72.780 flat angles C4'-P-C4' energy: -63.185 flat angles P-C4'-P energy: -42.279 tors. eta vs tors. theta energy: -92.211 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -1136.373754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.373754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.259821 (E_RNA) where: Base-Base interactions energy: -824.059 where: short stacking energy: -332.634 Base-Backbone interact. energy: -3.433 local terms energy: -310.768265 where: bonds (distance) C4'-P energy: -52.849 bonds (distance) P-C4' energy: -51.679 flat angles C4'-P-C4' energy: -80.660 flat angles P-C4'-P energy: -43.957 tors. eta vs tors. theta energy: -81.624 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -1090.578468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.578468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.684777 (E_RNA) where: Base-Base interactions energy: -739.587 where: short stacking energy: -294.739 Base-Backbone interact. energy: -2.093 local terms energy: -352.005582 where: bonds (distance) C4'-P energy: -63.651 bonds (distance) P-C4' energy: -71.504 flat angles C4'-P-C4' energy: -77.341 flat angles P-C4'-P energy: -52.176 tors. eta vs tors. theta energy: -87.333 Dist. restrs. and SS energy: 3.106 (S_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: -1063.087203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.087203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.319029 (E_RNA) where: Base-Base interactions energy: -760.284 where: short stacking energy: -293.179 Base-Backbone interact. energy: -1.197 local terms energy: -303.837502 where: bonds (distance) C4'-P energy: -60.580 bonds (distance) P-C4' energy: -64.898 flat angles C4'-P-C4' energy: -61.887 flat angles P-C4'-P energy: -51.940 tors. eta vs tors. theta energy: -64.534 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -982.430595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.430595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.491139 (E_RNA) where: Base-Base interactions energy: -704.367 where: short stacking energy: -258.376 Base-Backbone interact. energy: 0.740 local terms energy: -280.864819 where: bonds (distance) C4'-P energy: -56.805 bonds (distance) P-C4' energy: -52.678 flat angles C4'-P-C4' energy: -74.879 flat angles P-C4'-P energy: -33.961 tors. eta vs tors. theta energy: -62.543 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -899.313835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.313835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.561125 (E_RNA) where: Base-Base interactions energy: -657.922 where: short stacking energy: -266.551 Base-Backbone interact. energy: -1.289 local terms energy: -246.349961 where: bonds (distance) C4'-P energy: -51.790 bonds (distance) P-C4' energy: -49.896 flat angles C4'-P-C4' energy: -56.161 flat angles P-C4'-P energy: -41.232 tors. eta vs tors. theta energy: -47.271 Dist. restrs. and SS energy: 6.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1390.227995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.227995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.078802 (E_RNA) where: Base-Base interactions energy: -997.392 where: short stacking energy: -411.344 Base-Backbone interact. energy: -1.595 local terms energy: -392.090921 where: bonds (distance) C4'-P energy: -62.043 bonds (distance) P-C4' energy: -73.721 flat angles C4'-P-C4' energy: -89.569 flat angles P-C4'-P energy: -52.081 tors. eta vs tors. theta energy: -114.676 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1304.430724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.430724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.644007 (E_RNA) where: Base-Base interactions energy: -928.151 where: short stacking energy: -376.651 Base-Backbone interact. energy: -1.570 local terms energy: -376.922427 where: bonds (distance) C4'-P energy: -69.906 bonds (distance) P-C4' energy: -69.153 flat angles C4'-P-C4' energy: -82.350 flat angles P-C4'-P energy: -49.369 tors. eta vs tors. theta energy: -106.144 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -1283.271196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.271196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.078970 (E_RNA) where: Base-Base interactions energy: -903.429 where: short stacking energy: -391.049 Base-Backbone interact. energy: 0.867 local terms energy: -391.516651 where: bonds (distance) C4'-P energy: -65.719 bonds (distance) P-C4' energy: -71.095 flat angles C4'-P-C4' energy: -90.655 flat angles P-C4'-P energy: -60.369 tors. eta vs tors. theta energy: -103.678 Dist. restrs. and SS energy: 10.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -1256.050140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.050140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.009897 (E_RNA) where: Base-Base interactions energy: -902.309 where: short stacking energy: -386.829 Base-Backbone interact. energy: 1.249 local terms energy: -357.950451 where: bonds (distance) C4'-P energy: -61.105 bonds (distance) P-C4' energy: -71.254 flat angles C4'-P-C4' energy: -71.942 flat angles P-C4'-P energy: -55.692 tors. eta vs tors. theta energy: -97.957 Dist. restrs. and SS energy: 2.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -1217.348736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.348736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.419915 (E_RNA) where: Base-Base interactions energy: -854.981 where: short stacking energy: -340.687 Base-Backbone interact. energy: -1.428 local terms energy: -366.011755 where: bonds (distance) C4'-P energy: -68.076 bonds (distance) P-C4' energy: -70.574 flat angles C4'-P-C4' energy: -78.695 flat angles P-C4'-P energy: -53.671 tors. eta vs tors. theta energy: -94.996 Dist. restrs. and SS energy: 5.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -1162.341360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.341360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.319150 (E_RNA) where: Base-Base interactions energy: -811.786 where: short stacking energy: -338.440 Base-Backbone interact. energy: 0.685 local terms energy: -352.218752 where: bonds (distance) C4'-P energy: -52.537 bonds (distance) P-C4' energy: -68.826 flat angles C4'-P-C4' energy: -78.552 flat angles P-C4'-P energy: -58.136 tors. eta vs tors. theta energy: -94.168 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -1073.279862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.279862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.517022 (E_RNA) where: Base-Base interactions energy: -761.831 where: short stacking energy: -309.081 Base-Backbone interact. energy: -1.800 local terms energy: -312.885582 where: bonds (distance) C4'-P energy: -68.086 bonds (distance) P-C4' energy: -59.731 flat angles C4'-P-C4' energy: -65.036 flat angles P-C4'-P energy: -43.657 tors. eta vs tors. theta energy: -76.375 Dist. restrs. and SS energy: 3.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -1059.266315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.266315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.294955 (E_RNA) where: Base-Base interactions energy: -769.901 where: short stacking energy: -313.781 Base-Backbone interact. energy: 4.314 local terms energy: -295.707614 where: bonds (distance) C4'-P energy: -59.378 bonds (distance) P-C4' energy: -58.565 flat angles C4'-P-C4' energy: -64.093 flat angles P-C4'-P energy: -35.438 tors. eta vs tors. theta energy: -78.235 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -978.771204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.771204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.748949 (E_RNA) where: Base-Base interactions energy: -688.778 where: short stacking energy: -280.016 Base-Backbone interact. energy: 0.813 local terms energy: -300.784163 where: bonds (distance) C4'-P energy: -51.174 bonds (distance) P-C4' energy: -53.020 flat angles C4'-P-C4' energy: -73.586 flat angles P-C4'-P energy: -47.360 tors. eta vs tors. theta energy: -75.644 Dist. restrs. and SS energy: 9.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -919.133051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.133051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.259744 (E_RNA) where: Base-Base interactions energy: -674.961 where: short stacking energy: -266.703 Base-Backbone interact. energy: -0.830 local terms energy: -252.468840 where: bonds (distance) C4'-P energy: -54.312 bonds (distance) P-C4' energy: -42.281 flat angles C4'-P-C4' energy: -65.124 flat angles P-C4'-P energy: -32.838 tors. eta vs tors. theta energy: -57.914 Dist. restrs. and SS energy: 9.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1378.640316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.640316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.882934 (E_RNA) where: Base-Base interactions energy: -992.370 where: short stacking energy: -401.688 Base-Backbone interact. energy: 0.399 local terms energy: -387.911559 where: bonds (distance) C4'-P energy: -73.785 bonds (distance) P-C4' energy: -72.331 flat angles C4'-P-C4' energy: -80.522 flat angles P-C4'-P energy: -54.332 tors. eta vs tors. theta energy: -106.940 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1316.942605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.942605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.979330 (E_RNA) where: Base-Base interactions energy: -923.811 where: short stacking energy: -374.769 Base-Backbone interact. energy: -2.352 local terms energy: -392.816014 where: bonds (distance) C4'-P energy: -79.183 bonds (distance) P-C4' energy: -74.593 flat angles C4'-P-C4' energy: -84.308 flat angles P-C4'-P energy: -43.163 tors. eta vs tors. theta energy: -111.570 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -1252.552501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.552501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.696333 (E_RNA) where: Base-Base interactions energy: -899.947 where: short stacking energy: -366.362 Base-Backbone interact. energy: -2.112 local terms energy: -357.637117 where: bonds (distance) C4'-P energy: -66.600 bonds (distance) P-C4' energy: -66.875 flat angles C4'-P-C4' energy: -72.407 flat angles P-C4'-P energy: -48.061 tors. eta vs tors. theta energy: -103.694 Dist. restrs. and SS energy: 7.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -1248.024719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.024719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.810467 (E_RNA) where: Base-Base interactions energy: -875.614 where: short stacking energy: -361.852 Base-Backbone interact. energy: 0.719 local terms energy: -375.915463 where: bonds (distance) C4'-P energy: -66.915 bonds (distance) P-C4' energy: -78.675 flat angles C4'-P-C4' energy: -82.415 flat angles P-C4'-P energy: -56.184 tors. eta vs tors. theta energy: -91.727 Dist. restrs. and SS energy: 2.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -1247.709589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.709589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.878984 (E_RNA) where: Base-Base interactions energy: -890.235 where: short stacking energy: -364.386 Base-Backbone interact. energy: 0.993 local terms energy: -361.637366 where: bonds (distance) C4'-P energy: -65.384 bonds (distance) P-C4' energy: -62.585 flat angles C4'-P-C4' energy: -79.178 flat angles P-C4'-P energy: -58.467 tors. eta vs tors. theta energy: -96.024 Dist. restrs. and SS energy: 3.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -1166.870462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.870462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.339392 (E_RNA) where: Base-Base interactions energy: -829.424 where: short stacking energy: -342.433 Base-Backbone interact. energy: -1.208 local terms energy: -336.707451 where: bonds (distance) C4'-P energy: -53.125 bonds (distance) P-C4' energy: -69.276 flat angles C4'-P-C4' energy: -83.208 flat angles P-C4'-P energy: -40.503 tors. eta vs tors. theta energy: -90.595 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -1085.687202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.687202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.452195 (E_RNA) where: Base-Base interactions energy: -759.973 where: short stacking energy: -299.339 Base-Backbone interact. energy: -1.948 local terms energy: -325.531694 where: bonds (distance) C4'-P energy: -62.795 bonds (distance) P-C4' energy: -68.648 flat angles C4'-P-C4' energy: -62.176 flat angles P-C4'-P energy: -52.477 tors. eta vs tors. theta energy: -79.435 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -1072.078494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.078494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.394129 (E_RNA) where: Base-Base interactions energy: -768.350 where: short stacking energy: -311.875 Base-Backbone interact. energy: 1.537 local terms energy: -307.581444 where: bonds (distance) C4'-P energy: -54.453 bonds (distance) P-C4' energy: -57.770 flat angles C4'-P-C4' energy: -72.846 flat angles P-C4'-P energy: -43.877 tors. eta vs tors. theta energy: -78.636 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -976.589419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.589419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.144366 (E_RNA) where: Base-Base interactions energy: -702.810 where: short stacking energy: -303.608 Base-Backbone interact. energy: -0.137 local terms energy: -282.197426 where: bonds (distance) C4'-P energy: -49.113 bonds (distance) P-C4' energy: -57.912 flat angles C4'-P-C4' energy: -61.918 flat angles P-C4'-P energy: -35.629 tors. eta vs tors. theta energy: -77.625 Dist. restrs. and SS energy: 8.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -951.527763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.527763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.295831 (E_RNA) where: Base-Base interactions energy: -659.415 where: short stacking energy: -259.894 Base-Backbone interact. energy: -2.276 local terms energy: -296.604715 where: bonds (distance) C4'-P energy: -61.792 bonds (distance) P-C4' energy: -58.133 flat angles C4'-P-C4' energy: -66.308 flat angles P-C4'-P energy: -42.642 tors. eta vs tors. theta energy: -67.729 Dist. restrs. and SS energy: 6.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1392.131265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.131265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.798119 (E_RNA) where: Base-Base interactions energy: -985.404 where: short stacking energy: -406.751 Base-Backbone interact. energy: -4.176 local terms energy: -403.217357 where: bonds (distance) C4'-P energy: -74.868 bonds (distance) P-C4' energy: -77.388 flat angles C4'-P-C4' energy: -82.929 flat angles P-C4'-P energy: -60.106 tors. eta vs tors. theta energy: -107.927 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1316.928041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.928041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.226239 (E_RNA) where: Base-Base interactions energy: -929.461 where: short stacking energy: -378.284 Base-Backbone interact. energy: -1.159 local terms energy: -387.605886 where: bonds (distance) C4'-P energy: -68.458 bonds (distance) P-C4' energy: -79.363 flat angles C4'-P-C4' energy: -82.189 flat angles P-C4'-P energy: -60.618 tors. eta vs tors. theta energy: -96.978 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -1285.780883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.780883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.979132 (E_RNA) where: Base-Base interactions energy: -877.792 where: short stacking energy: -367.269 Base-Backbone interact. energy: -1.204 local terms energy: -410.982505 where: bonds (distance) C4'-P energy: -80.418 bonds (distance) P-C4' energy: -80.824 flat angles C4'-P-C4' energy: -80.862 flat angles P-C4'-P energy: -61.161 tors. eta vs tors. theta energy: -107.718 Dist. restrs. and SS energy: 4.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -1254.258197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.258197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.667741 (E_RNA) where: Base-Base interactions energy: -879.980 where: short stacking energy: -385.810 Base-Backbone interact. energy: -0.322 local terms energy: -383.365572 where: bonds (distance) C4'-P energy: -78.297 bonds (distance) P-C4' energy: -73.428 flat angles C4'-P-C4' energy: -81.635 flat angles P-C4'-P energy: -52.596 tors. eta vs tors. theta energy: -97.409 Dist. restrs. and SS energy: 9.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -1227.741364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.741364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.498253 (E_RNA) where: Base-Base interactions energy: -873.462 where: short stacking energy: -346.496 Base-Backbone interact. energy: -1.177 local terms energy: -357.858844 where: bonds (distance) C4'-P energy: -68.994 bonds (distance) P-C4' energy: -62.087 flat angles C4'-P-C4' energy: -78.916 flat angles P-C4'-P energy: -44.513 tors. eta vs tors. theta energy: -103.349 Dist. restrs. and SS energy: 4.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -1114.671475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.671475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.178363 (E_RNA) where: Base-Base interactions energy: -763.638 where: short stacking energy: -328.282 Base-Backbone interact. energy: 0.098 local terms energy: -353.638292 where: bonds (distance) C4'-P energy: -70.729 bonds (distance) P-C4' energy: -75.331 flat angles C4'-P-C4' energy: -78.114 flat angles P-C4'-P energy: -42.776 tors. eta vs tors. theta energy: -86.687 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -1115.603028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.603028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.108699 (E_RNA) where: Base-Base interactions energy: -789.006 where: short stacking energy: -332.977 Base-Backbone interact. energy: 1.277 local terms energy: -329.380109 where: bonds (distance) C4'-P energy: -63.732 bonds (distance) P-C4' energy: -66.658 flat angles C4'-P-C4' energy: -55.486 flat angles P-C4'-P energy: -46.288 tors. eta vs tors. theta energy: -97.216 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -1085.204311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.204311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.481403 (E_RNA) where: Base-Base interactions energy: -775.661 where: short stacking energy: -319.262 Base-Backbone interact. energy: -0.486 local terms energy: -311.334652 where: bonds (distance) C4'-P energy: -59.705 bonds (distance) P-C4' energy: -54.638 flat angles C4'-P-C4' energy: -70.780 flat angles P-C4'-P energy: -44.238 tors. eta vs tors. theta energy: -81.973 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -985.689618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.689618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.121798 (E_RNA) where: Base-Base interactions energy: -710.829 where: short stacking energy: -280.033 Base-Backbone interact. energy: 1.170 local terms energy: -280.462892 where: bonds (distance) C4'-P energy: -57.054 bonds (distance) P-C4' energy: -63.287 flat angles C4'-P-C4' energy: -57.572 flat angles P-C4'-P energy: -43.485 tors. eta vs tors. theta energy: -59.065 Dist. restrs. and SS energy: 4.432 (S_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: 250 Temperature: 1.350000 Total energy: -912.129188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.129188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.483628 (E_RNA) where: Base-Base interactions energy: -646.783 where: short stacking energy: -257.437 Base-Backbone interact. energy: -1.318 local terms energy: -275.382538 where: bonds (distance) C4'-P energy: -54.058 bonds (distance) P-C4' energy: -50.832 flat angles C4'-P-C4' energy: -67.081 flat angles P-C4'-P energy: -46.558 tors. eta vs tors. theta energy: -56.855 Dist. restrs. and SS energy: 11.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1389.738881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.738881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.463958 (E_RNA) where: Base-Base interactions energy: -982.703 where: short stacking energy: -409.394 Base-Backbone interact. energy: -1.909 local terms energy: -405.852420 where: bonds (distance) C4'-P energy: -72.307 bonds (distance) P-C4' energy: -81.570 flat angles C4'-P-C4' energy: -88.417 flat angles P-C4'-P energy: -50.035 tors. eta vs tors. theta energy: -113.524 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1305.918029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.918029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.592935 (E_RNA) where: Base-Base interactions energy: -920.394 where: short stacking energy: -379.648 Base-Backbone interact. energy: -0.781 local terms energy: -387.417659 where: bonds (distance) C4'-P energy: -62.179 bonds (distance) P-C4' energy: -76.382 flat angles C4'-P-C4' energy: -86.083 flat angles P-C4'-P energy: -56.037 tors. eta vs tors. theta energy: -106.737 Dist. restrs. and SS energy: 2.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -1302.254855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.254855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.643883 (E_RNA) where: Base-Base interactions energy: -921.282 where: short stacking energy: -373.711 Base-Backbone interact. energy: -4.107 local terms energy: -381.255449 where: bonds (distance) C4'-P energy: -75.991 bonds (distance) P-C4' energy: -60.568 flat angles C4'-P-C4' energy: -83.964 flat angles P-C4'-P energy: -57.946 tors. eta vs tors. theta energy: -102.786 Dist. restrs. and SS energy: 4.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -1277.097691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.097691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.605593 (E_RNA) where: Base-Base interactions energy: -906.159 where: short stacking energy: -348.969 Base-Backbone interact. energy: -0.245 local terms energy: -373.201185 where: bonds (distance) C4'-P energy: -77.557 bonds (distance) P-C4' energy: -61.778 flat angles C4'-P-C4' energy: -78.063 flat angles P-C4'-P energy: -50.444 tors. eta vs tors. theta energy: -105.359 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -1214.387679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.387679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.487200 (E_RNA) where: Base-Base interactions energy: -858.258 where: short stacking energy: -357.342 Base-Backbone interact. energy: -2.119 local terms energy: -360.111085 where: bonds (distance) C4'-P energy: -70.134 bonds (distance) P-C4' energy: -65.581 flat angles C4'-P-C4' energy: -75.833 flat angles P-C4'-P energy: -46.291 tors. eta vs tors. theta energy: -102.271 Dist. restrs. and SS energy: 6.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -1132.228770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.228770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.707960 (E_RNA) where: Base-Base interactions energy: -818.474 where: short stacking energy: -321.796 Base-Backbone interact. energy: 0.465 local terms energy: -316.698973 where: bonds (distance) C4'-P energy: -66.334 bonds (distance) P-C4' energy: -57.087 flat angles C4'-P-C4' energy: -70.787 flat angles P-C4'-P energy: -40.607 tors. eta vs tors. theta energy: -81.885 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -1109.012272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.012272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.226433 (E_RNA) where: Base-Base interactions energy: -788.116 where: short stacking energy: -334.950 Base-Backbone interact. energy: -3.402 local terms energy: -318.708891 where: bonds (distance) C4'-P energy: -63.706 bonds (distance) P-C4' energy: -62.202 flat angles C4'-P-C4' energy: -58.384 flat angles P-C4'-P energy: -45.133 tors. eta vs tors. theta energy: -89.284 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -1055.206827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.206827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.478921 (E_RNA) where: Base-Base interactions energy: -748.965 where: short stacking energy: -309.979 Base-Backbone interact. energy: -2.599 local terms energy: -305.914773 where: bonds (distance) C4'-P energy: -60.207 bonds (distance) P-C4' energy: -65.274 flat angles C4'-P-C4' energy: -68.140 flat angles P-C4'-P energy: -36.220 tors. eta vs tors. theta energy: -76.074 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -1029.661338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.661338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.300170 (E_RNA) where: Base-Base interactions energy: -718.924 where: short stacking energy: -274.812 Base-Backbone interact. energy: 0.237 local terms energy: -312.612496 where: bonds (distance) C4'-P energy: -59.458 bonds (distance) P-C4' energy: -64.883 flat angles C4'-P-C4' energy: -69.193 flat angles P-C4'-P energy: -50.124 tors. eta vs tors. theta energy: -68.954 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -972.576148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.576148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.575151 (E_RNA) where: Base-Base interactions energy: -692.732 where: short stacking energy: -274.618 Base-Backbone interact. energy: -0.865 local terms energy: -281.977440 where: bonds (distance) C4'-P energy: -48.167 bonds (distance) P-C4' energy: -67.986 flat angles C4'-P-C4' energy: -58.695 flat angles P-C4'-P energy: -43.819 tors. eta vs tors. theta energy: -63.310 Dist. restrs. and SS energy: 2.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1401.648338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.648338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.346662 (E_RNA) where: Base-Base interactions energy: -1004.802 where: short stacking energy: -422.930 Base-Backbone interact. energy: -2.062 local terms energy: -395.482126 where: bonds (distance) C4'-P energy: -72.133 bonds (distance) P-C4' energy: -78.156 flat angles C4'-P-C4' energy: -78.008 flat angles P-C4'-P energy: -56.712 tors. eta vs tors. theta energy: -110.473 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1330.621976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.621976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.827484 (E_RNA) where: Base-Base interactions energy: -927.759 where: short stacking energy: -388.148 Base-Backbone interact. energy: -1.949 local terms energy: -402.119366 where: bonds (distance) C4'-P energy: -80.313 bonds (distance) P-C4' energy: -64.870 flat angles C4'-P-C4' energy: -82.985 flat angles P-C4'-P energy: -63.198 tors. eta vs tors. theta energy: -110.753 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -1301.785678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.785678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.238307 (E_RNA) where: Base-Base interactions energy: -918.282 where: short stacking energy: -364.828 Base-Backbone interact. energy: -1.797 local terms energy: -386.159503 where: bonds (distance) C4'-P energy: -75.575 bonds (distance) P-C4' energy: -76.160 flat angles C4'-P-C4' energy: -84.047 flat angles P-C4'-P energy: -53.960 tors. eta vs tors. theta energy: -96.418 Dist. restrs. and SS energy: 4.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -1252.640046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.640046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.407752 (E_RNA) where: Base-Base interactions energy: -891.010 where: short stacking energy: -363.046 Base-Backbone interact. energy: -3.110 local terms energy: -362.288115 where: bonds (distance) C4'-P energy: -70.098 bonds (distance) P-C4' energy: -65.008 flat angles C4'-P-C4' energy: -74.226 flat angles P-C4'-P energy: -53.597 tors. eta vs tors. theta energy: -99.358 Dist. restrs. and SS energy: 3.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -1129.927358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.927358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.461714 (E_RNA) where: Base-Base interactions energy: -815.694 where: short stacking energy: -317.888 Base-Backbone interact. energy: 4.383 local terms energy: -319.150701 where: bonds (distance) C4'-P energy: -60.651 bonds (distance) P-C4' energy: -69.490 flat angles C4'-P-C4' energy: -68.476 flat angles P-C4'-P energy: -36.468 tors. eta vs tors. theta energy: -84.065 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -1152.652115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.652115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.376725 (E_RNA) where: Base-Base interactions energy: -828.218 where: short stacking energy: -339.884 Base-Backbone interact. energy: -2.623 local terms energy: -329.535620 where: bonds (distance) C4'-P energy: -57.723 bonds (distance) P-C4' energy: -68.037 flat angles C4'-P-C4' energy: -72.127 flat angles P-C4'-P energy: -42.589 tors. eta vs tors. theta energy: -89.060 Dist. restrs. and SS energy: 7.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -1046.703120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.703120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.349889 (E_RNA) where: Base-Base interactions energy: -733.035 where: short stacking energy: -297.409 Base-Backbone interact. energy: -1.192 local terms energy: -317.123025 where: bonds (distance) C4'-P energy: -61.263 bonds (distance) P-C4' energy: -62.047 flat angles C4'-P-C4' energy: -67.947 flat angles P-C4'-P energy: -42.913 tors. eta vs tors. theta energy: -82.953 Dist. restrs. and SS energy: 4.647 (S_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: -1037.355477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.355477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.243909 (E_RNA) where: Base-Base interactions energy: -733.339 where: short stacking energy: -303.783 Base-Backbone interact. energy: -1.240 local terms energy: -306.665524 where: bonds (distance) C4'-P energy: -33.016 bonds (distance) P-C4' energy: -61.456 flat angles C4'-P-C4' energy: -79.449 flat angles P-C4'-P energy: -53.813 tors. eta vs tors. theta energy: -78.931 Dist. restrs. and SS energy: 3.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -1029.779101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.779101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.550837 (E_RNA) where: Base-Base interactions energy: -745.540 where: short stacking energy: -293.800 Base-Backbone interact. energy: -1.379 local terms energy: -283.631882 where: bonds (distance) C4'-P energy: -53.713 bonds (distance) P-C4' energy: -55.164 flat angles C4'-P-C4' energy: -60.586 flat angles P-C4'-P energy: -44.573 tors. eta vs tors. theta energy: -69.596 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -919.088341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.088341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.754490 (E_RNA) where: Base-Base interactions energy: -651.423 where: short stacking energy: -248.102 Base-Backbone interact. energy: 3.022 local terms energy: -275.353036 where: bonds (distance) C4'-P energy: -61.952 bonds (distance) P-C4' energy: -54.979 flat angles C4'-P-C4' energy: -59.779 flat angles P-C4'-P energy: -41.531 tors. eta vs tors. theta energy: -57.112 Dist. restrs. and SS energy: 4.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1401.295017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.295017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.321262 (E_RNA) where: Base-Base interactions energy: -995.673 where: short stacking energy: -408.607 Base-Backbone interact. energy: -1.624 local terms energy: -405.023579 where: bonds (distance) C4'-P energy: -74.070 bonds (distance) P-C4' energy: -76.295 flat angles C4'-P-C4' energy: -81.669 flat angles P-C4'-P energy: -57.459 tors. eta vs tors. theta energy: -115.530 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1335.317348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.317348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.560692 (E_RNA) where: Base-Base interactions energy: -936.541 where: short stacking energy: -384.250 Base-Backbone interact. energy: 2.240 local terms energy: -403.259611 where: bonds (distance) C4'-P energy: -78.348 bonds (distance) P-C4' energy: -77.182 flat angles C4'-P-C4' energy: -79.902 flat angles P-C4'-P energy: -63.586 tors. eta vs tors. theta energy: -104.241 Dist. restrs. and SS energy: 2.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -1301.285123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.285123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.612817 (E_RNA) where: Base-Base interactions energy: -906.374 where: short stacking energy: -368.926 Base-Backbone interact. energy: -2.432 local terms energy: -396.807155 where: bonds (distance) C4'-P energy: -76.738 bonds (distance) P-C4' energy: -80.734 flat angles C4'-P-C4' energy: -86.627 flat angles P-C4'-P energy: -47.440 tors. eta vs tors. theta energy: -105.269 Dist. restrs. and SS energy: 4.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -1264.821317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.821317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.899488 (E_RNA) where: Base-Base interactions energy: -913.862 where: short stacking energy: -368.955 Base-Backbone interact. energy: -2.118 local terms energy: -351.919609 where: bonds (distance) C4'-P energy: -59.740 bonds (distance) P-C4' energy: -64.472 flat angles C4'-P-C4' energy: -77.349 flat angles P-C4'-P energy: -52.485 tors. eta vs tors. theta energy: -97.873 Dist. restrs. and SS energy: 3.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -1129.434855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.434855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.961245 (E_RNA) where: Base-Base interactions energy: -815.599 where: short stacking energy: -337.241 Base-Backbone interact. energy: -0.532 local terms energy: -314.829924 where: bonds (distance) C4'-P energy: -53.978 bonds (distance) P-C4' energy: -69.162 flat angles C4'-P-C4' energy: -66.331 flat angles P-C4'-P energy: -44.290 tors. eta vs tors. theta energy: -81.069 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -1189.274376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.274376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.033448 (E_RNA) where: Base-Base interactions energy: -846.470 where: short stacking energy: -359.145 Base-Backbone interact. energy: -1.082 local terms energy: -348.482374 where: bonds (distance) C4'-P energy: -57.801 bonds (distance) P-C4' energy: -75.763 flat angles C4'-P-C4' energy: -76.562 flat angles P-C4'-P energy: -42.648 tors. eta vs tors. theta energy: -95.709 Dist. restrs. and SS energy: 6.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -1070.364736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.364736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.687753 (E_RNA) where: Base-Base interactions energy: -756.000 where: short stacking energy: -311.173 Base-Backbone interact. energy: -0.911 local terms energy: -316.776516 where: bonds (distance) C4'-P energy: -57.328 bonds (distance) P-C4' energy: -67.375 flat angles C4'-P-C4' energy: -72.737 flat angles P-C4'-P energy: -43.227 tors. eta vs tors. theta energy: -76.109 Dist. restrs. and SS energy: 3.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -1038.958348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.958348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.991122 (E_RNA) where: Base-Base interactions energy: -736.104 where: short stacking energy: -315.740 Base-Backbone interact. energy: -2.326 local terms energy: -304.560885 where: bonds (distance) C4'-P energy: -53.874 bonds (distance) P-C4' energy: -55.985 flat angles C4'-P-C4' energy: -79.252 flat angles P-C4'-P energy: -37.053 tors. eta vs tors. theta energy: -78.397 Dist. restrs. and SS energy: 4.033 (S_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: -998.973545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.973545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.963885 (E_RNA) where: Base-Base interactions energy: -704.792 where: short stacking energy: -258.135 Base-Backbone interact. energy: -2.669 local terms energy: -293.503157 where: bonds (distance) C4'-P energy: -66.188 bonds (distance) P-C4' energy: -64.420 flat angles C4'-P-C4' energy: -59.185 flat angles P-C4'-P energy: -54.473 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -935.990931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.990931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.467511 (E_RNA) where: Base-Base interactions energy: -676.145 where: short stacking energy: -276.267 Base-Backbone interact. energy: 0.634 local terms energy: -263.955892 where: bonds (distance) C4'-P energy: -45.572 bonds (distance) P-C4' energy: -57.575 flat angles C4'-P-C4' energy: -65.669 flat angles P-C4'-P energy: -28.926 tors. eta vs tors. theta energy: -66.214 Dist. restrs. and SS energy: 3.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1364.997059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.997059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.848360 (E_RNA) where: Base-Base interactions energy: -970.990 where: short stacking energy: -409.478 Base-Backbone interact. energy: -2.571 local terms energy: -392.286450 where: bonds (distance) C4'-P energy: -67.060 bonds (distance) P-C4' energy: -71.780 flat angles C4'-P-C4' energy: -85.425 flat angles P-C4'-P energy: -54.030 tors. eta vs tors. theta energy: -113.992 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1329.030708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.030708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.155477 (E_RNA) where: Base-Base interactions energy: -935.272 where: short stacking energy: -369.309 Base-Backbone interact. energy: -2.898 local terms energy: -391.985993 where: bonds (distance) C4'-P energy: -77.526 bonds (distance) P-C4' energy: -77.164 flat angles C4'-P-C4' energy: -86.732 flat angles P-C4'-P energy: -46.072 tors. eta vs tors. theta energy: -104.492 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -1310.181561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.181561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.331416 (E_RNA) where: Base-Base interactions energy: -920.107 where: short stacking energy: -385.466 Base-Backbone interact. energy: -1.323 local terms energy: -391.900614 where: bonds (distance) C4'-P energy: -70.537 bonds (distance) P-C4' energy: -71.285 flat angles C4'-P-C4' energy: -84.102 flat angles P-C4'-P energy: -53.719 tors. eta vs tors. theta energy: -112.258 Dist. restrs. and SS energy: 3.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -1249.513548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.513548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.793567 (E_RNA) where: Base-Base interactions energy: -884.350 where: short stacking energy: -357.341 Base-Backbone interact. energy: 1.383 local terms energy: -369.826844 where: bonds (distance) C4'-P energy: -60.668 bonds (distance) P-C4' energy: -67.927 flat angles C4'-P-C4' energy: -79.315 flat angles P-C4'-P energy: -58.909 tors. eta vs tors. theta energy: -103.007 Dist. restrs. and SS energy: 3.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -1220.501415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.501415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.422753 (E_RNA) where: Base-Base interactions energy: -865.403 where: short stacking energy: -353.803 Base-Backbone interact. energy: -0.857 local terms energy: -360.163582 where: bonds (distance) C4'-P energy: -63.075 bonds (distance) P-C4' energy: -66.767 flat angles C4'-P-C4' energy: -79.549 flat angles P-C4'-P energy: -55.213 tors. eta vs tors. theta energy: -95.559 Dist. restrs. and SS energy: 5.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -1123.390455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.390455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.190556 (E_RNA) where: Base-Base interactions energy: -780.971 where: short stacking energy: -342.054 Base-Backbone interact. energy: 2.813 local terms energy: -347.032635 where: bonds (distance) C4'-P energy: -71.215 bonds (distance) P-C4' energy: -71.150 flat angles C4'-P-C4' energy: -72.820 flat angles P-C4'-P energy: -51.912 tors. eta vs tors. theta energy: -79.935 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: 7, replica: 7 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -1043.158439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.158439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.481966 (E_RNA) where: Base-Base interactions energy: -723.719 where: short stacking energy: -304.208 Base-Backbone interact. energy: -1.392 local terms energy: -331.371153 where: bonds (distance) C4'-P energy: -67.637 bonds (distance) P-C4' energy: -69.187 flat angles C4'-P-C4' energy: -76.089 flat angles P-C4'-P energy: -42.444 tors. eta vs tors. theta energy: -76.014 Dist. restrs. and SS energy: 13.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -1046.788781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.788781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.660826 (E_RNA) where: Base-Base interactions energy: -765.641 where: short stacking energy: -314.307 Base-Backbone interact. energy: -1.901 local terms energy: -289.117888 where: bonds (distance) C4'-P energy: -52.418 bonds (distance) P-C4' energy: -69.402 flat angles C4'-P-C4' energy: -66.230 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -76.367 Dist. restrs. and SS energy: 9.872 (S_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: 254 Temperature: 1.300000 Total energy: -1000.013040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.013040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.481271 (E_RNA) where: Base-Base interactions energy: -707.986 where: short stacking energy: -283.408 Base-Backbone interact. energy: -0.591 local terms energy: -294.904855 where: bonds (distance) C4'-P energy: -75.738 bonds (distance) P-C4' energy: -46.378 flat angles C4'-P-C4' energy: -64.550 flat angles P-C4'-P energy: -40.436 tors. eta vs tors. theta energy: -67.803 Dist. restrs. and SS energy: 3.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -946.915545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.915545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.517997 (E_RNA) where: Base-Base interactions energy: -678.367 where: short stacking energy: -276.133 Base-Backbone interact. energy: 2.405 local terms energy: -273.556062 where: bonds (distance) C4'-P energy: -51.317 bonds (distance) P-C4' energy: -46.204 flat angles C4'-P-C4' energy: -70.223 flat angles P-C4'-P energy: -35.945 tors. eta vs tors. theta energy: -69.867 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1371.393355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.393355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.143800 (E_RNA) where: Base-Base interactions energy: -961.024 where: short stacking energy: -410.559 Base-Backbone interact. energy: -2.237 local terms energy: -408.883664 where: bonds (distance) C4'-P energy: -65.952 bonds (distance) P-C4' energy: -85.217 flat angles C4'-P-C4' energy: -86.716 flat angles P-C4'-P energy: -52.378 tors. eta vs tors. theta energy: -118.620 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1332.321119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.321119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.174868 (E_RNA) where: Base-Base interactions energy: -937.411 where: short stacking energy: -395.499 Base-Backbone interact. energy: -1.661 local terms energy: -395.103720 where: bonds (distance) C4'-P energy: -76.421 bonds (distance) P-C4' energy: -72.120 flat angles C4'-P-C4' energy: -86.595 flat angles P-C4'-P energy: -52.784 tors. eta vs tors. theta energy: -107.184 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -1289.181569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.181569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.919582 (E_RNA) where: Base-Base interactions energy: -908.479 where: short stacking energy: -379.529 Base-Backbone interact. energy: 0.631 local terms energy: -384.071248 where: bonds (distance) C4'-P energy: -73.928 bonds (distance) P-C4' energy: -71.723 flat angles C4'-P-C4' energy: -76.163 flat angles P-C4'-P energy: -53.856 tors. eta vs tors. theta energy: -108.401 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -1263.912811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.912811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.242515 (E_RNA) where: Base-Base interactions energy: -888.216 where: short stacking energy: -375.326 Base-Backbone interact. energy: -1.563 local terms energy: -377.463664 where: bonds (distance) C4'-P energy: -68.609 bonds (distance) P-C4' energy: -63.234 flat angles C4'-P-C4' energy: -86.724 flat angles P-C4'-P energy: -54.573 tors. eta vs tors. theta energy: -104.324 Dist. restrs. and SS energy: 3.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -1194.409652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.409652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.441836 (E_RNA) where: Base-Base interactions energy: -860.208 where: short stacking energy: -356.024 Base-Backbone interact. energy: -3.855 local terms energy: -335.379477 where: bonds (distance) C4'-P energy: -53.070 bonds (distance) P-C4' energy: -69.460 flat angles C4'-P-C4' energy: -72.687 flat angles P-C4'-P energy: -41.422 tors. eta vs tors. theta energy: -98.741 Dist. restrs. and SS energy: 5.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -1102.358880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.358880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.279490 (E_RNA) where: Base-Base interactions energy: -774.558 where: short stacking energy: -346.513 Base-Backbone interact. energy: -1.308 local terms energy: -330.412873 where: bonds (distance) C4'-P energy: -65.976 bonds (distance) P-C4' energy: -65.540 flat angles C4'-P-C4' energy: -77.196 flat angles P-C4'-P energy: -38.529 tors. eta vs tors. theta energy: -83.173 Dist. restrs. and SS energy: 3.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -1045.510284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.510284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.194379 (E_RNA) where: Base-Base interactions energy: -753.500 where: short stacking energy: -320.510 Base-Backbone interact. energy: 1.219 local terms energy: -300.913427 where: bonds (distance) C4'-P energy: -66.620 bonds (distance) P-C4' energy: -66.030 flat angles C4'-P-C4' energy: -57.631 flat angles P-C4'-P energy: -35.046 tors. eta vs tors. theta energy: -75.587 Dist. restrs. and SS energy: 7.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -1021.685708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.685708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.170171 (E_RNA) where: Base-Base interactions energy: -712.815 where: short stacking energy: -273.350 Base-Backbone interact. energy: 2.484 local terms energy: -312.838873 where: bonds (distance) C4'-P energy: -60.727 bonds (distance) P-C4' energy: -63.839 flat angles C4'-P-C4' energy: -70.004 flat angles P-C4'-P energy: -48.933 tors. eta vs tors. theta energy: -69.336 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -1007.232424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.232424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.322023 (E_RNA) where: Base-Base interactions energy: -713.149 where: short stacking energy: -276.004 Base-Backbone interact. energy: -1.946 local terms energy: -300.227060 where: bonds (distance) C4'-P energy: -68.241 bonds (distance) P-C4' energy: -52.711 flat angles C4'-P-C4' energy: -72.959 flat angles P-C4'-P energy: -52.028 tors. eta vs tors. theta energy: -54.287 Dist. restrs. and SS energy: 8.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -952.635598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.635598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.234891 (E_RNA) where: Base-Base interactions energy: -682.323 where: short stacking energy: -252.283 Base-Backbone interact. energy: -1.362 local terms energy: -272.549892 where: bonds (distance) C4'-P energy: -42.690 bonds (distance) P-C4' energy: -56.190 flat angles C4'-P-C4' energy: -64.038 flat angles P-C4'-P energy: -43.126 tors. eta vs tors. theta energy: -66.506 Dist. restrs. and SS energy: 3.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1377.288802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.288802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.105374 (E_RNA) where: Base-Base interactions energy: -969.880 where: short stacking energy: -402.925 Base-Backbone interact. energy: 1.910 local terms energy: -410.135648 where: bonds (distance) C4'-P energy: -63.794 bonds (distance) P-C4' energy: -85.879 flat angles C4'-P-C4' energy: -90.496 flat angles P-C4'-P energy: -57.214 tors. eta vs tors. theta energy: -112.752 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1319.467729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.467729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.046570 (E_RNA) where: Base-Base interactions energy: -926.562 where: short stacking energy: -375.546 Base-Backbone interact. energy: -1.680 local terms energy: -394.803612 where: bonds (distance) C4'-P energy: -74.377 bonds (distance) P-C4' energy: -82.383 flat angles C4'-P-C4' energy: -79.787 flat angles P-C4'-P energy: -55.943 tors. eta vs tors. theta energy: -102.313 Dist. restrs. and SS energy: 3.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -1292.082439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.082439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.933728 (E_RNA) where: Base-Base interactions energy: -905.117 where: short stacking energy: -377.236 Base-Backbone interact. energy: 1.195 local terms energy: -390.011706 where: bonds (distance) C4'-P energy: -82.386 bonds (distance) P-C4' energy: -76.466 flat angles C4'-P-C4' energy: -79.548 flat angles P-C4'-P energy: -48.762 tors. eta vs tors. theta energy: -102.849 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -1267.201141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.201141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.785371 (E_RNA) where: Base-Base interactions energy: -898.733 where: short stacking energy: -356.480 Base-Backbone interact. energy: -1.258 local terms energy: -369.794203 where: bonds (distance) C4'-P energy: -75.468 bonds (distance) P-C4' energy: -73.068 flat angles C4'-P-C4' energy: -76.518 flat angles P-C4'-P energy: -50.899 tors. eta vs tors. theta energy: -93.841 Dist. restrs. and SS energy: 2.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -1196.932264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.932264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.178264 (E_RNA) where: Base-Base interactions energy: -850.793 where: short stacking energy: -350.567 Base-Backbone interact. energy: -1.015 local terms energy: -348.370912 where: bonds (distance) C4'-P energy: -66.102 bonds (distance) P-C4' energy: -70.619 flat angles C4'-P-C4' energy: -72.044 flat angles P-C4'-P energy: -47.822 tors. eta vs tors. theta energy: -91.784 Dist. restrs. and SS energy: 3.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -1092.475047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.475047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.575870 (E_RNA) where: Base-Base interactions energy: -773.371 where: short stacking energy: -323.202 Base-Backbone interact. energy: -0.779 local terms energy: -320.426303 where: bonds (distance) C4'-P energy: -66.504 bonds (distance) P-C4' energy: -50.286 flat angles C4'-P-C4' energy: -66.458 flat angles P-C4'-P energy: -57.931 tors. eta vs tors. theta energy: -79.249 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -1064.481811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.481811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.338184 (E_RNA) where: Base-Base interactions energy: -754.289 where: short stacking energy: -302.701 Base-Backbone interact. energy: -1.686 local terms energy: -311.363051 where: bonds (distance) C4'-P energy: -64.042 bonds (distance) P-C4' energy: -71.858 flat angles C4'-P-C4' energy: -70.281 flat angles P-C4'-P energy: -32.328 tors. eta vs tors. theta energy: -72.854 Dist. restrs. and SS energy: 2.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -1021.569056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.569056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.149151 (E_RNA) where: Base-Base interactions energy: -714.915 where: short stacking energy: -293.894 Base-Backbone interact. energy: 0.987 local terms energy: -312.221118 where: bonds (distance) C4'-P energy: -61.477 bonds (distance) P-C4' energy: -72.075 flat angles C4'-P-C4' energy: -66.735 flat angles P-C4'-P energy: -38.568 tors. eta vs tors. theta energy: -73.366 Dist. restrs. and SS energy: 4.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -967.267604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.267604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.064610 (E_RNA) where: Base-Base interactions energy: -687.562 where: short stacking energy: -286.485 Base-Backbone interact. energy: 1.523 local terms energy: -289.025828 where: bonds (distance) C4'-P energy: -51.291 bonds (distance) P-C4' energy: -71.485 flat angles C4'-P-C4' energy: -67.739 flat angles P-C4'-P energy: -37.674 tors. eta vs tors. theta energy: -60.836 Dist. restrs. and SS energy: 7.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -953.410111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.410111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.951498 (E_RNA) where: Base-Base interactions energy: -677.815 where: short stacking energy: -276.070 Base-Backbone interact. energy: -0.870 local terms energy: -277.266562 where: bonds (distance) C4'-P energy: -63.667 bonds (distance) P-C4' energy: -57.671 flat angles C4'-P-C4' energy: -61.747 flat angles P-C4'-P energy: -33.587 tors. eta vs tors. theta energy: -60.595 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1376.263649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.263649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.348444 (E_RNA) where: Base-Base interactions energy: -984.017 where: short stacking energy: -390.481 Base-Backbone interact. energy: -0.990 local terms energy: -392.341699 where: bonds (distance) C4'-P energy: -79.069 bonds (distance) P-C4' energy: -79.660 flat angles C4'-P-C4' energy: -80.677 flat angles P-C4'-P energy: -48.976 tors. eta vs tors. theta energy: -103.959 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1298.369439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.369439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.549709 (E_RNA) where: Base-Base interactions energy: -914.393 where: short stacking energy: -370.227 Base-Backbone interact. energy: -3.354 local terms energy: -382.802461 where: bonds (distance) C4'-P energy: -80.930 bonds (distance) P-C4' energy: -72.814 flat angles C4'-P-C4' energy: -76.532 flat angles P-C4'-P energy: -51.330 tors. eta vs tors. theta energy: -101.196 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -1305.085438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.085438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.773495 (E_RNA) where: Base-Base interactions energy: -913.976 where: short stacking energy: -383.522 Base-Backbone interact. energy: -3.171 local terms energy: -390.625910 where: bonds (distance) C4'-P energy: -78.587 bonds (distance) P-C4' energy: -69.845 flat angles C4'-P-C4' energy: -77.117 flat angles P-C4'-P energy: -57.729 tors. eta vs tors. theta energy: -107.348 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -1242.771776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.771776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.076347 (E_RNA) where: Base-Base interactions energy: -877.579 where: short stacking energy: -352.522 Base-Backbone interact. energy: -2.895 local terms energy: -365.601881 where: bonds (distance) C4'-P energy: -67.869 bonds (distance) P-C4' energy: -65.378 flat angles C4'-P-C4' energy: -82.351 flat angles P-C4'-P energy: -51.575 tors. eta vs tors. theta energy: -98.429 Dist. restrs. and SS energy: 3.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -1170.183679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.183679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.946616 (E_RNA) where: Base-Base interactions energy: -829.788 where: short stacking energy: -354.408 Base-Backbone interact. energy: -0.370 local terms energy: -347.788352 where: bonds (distance) C4'-P energy: -56.459 bonds (distance) P-C4' energy: -69.344 flat angles C4'-P-C4' energy: -77.110 flat angles P-C4'-P energy: -49.924 tors. eta vs tors. theta energy: -94.952 Dist. restrs. and SS energy: 7.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -1107.245054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.245054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.715307 (E_RNA) where: Base-Base interactions energy: -773.407 where: short stacking energy: -331.662 Base-Backbone interact. energy: -1.198 local terms energy: -336.110092 where: bonds (distance) C4'-P energy: -50.071 bonds (distance) P-C4' energy: -64.043 flat angles C4'-P-C4' energy: -85.175 flat angles P-C4'-P energy: -53.399 tors. eta vs tors. theta energy: -83.423 Dist. restrs. and SS energy: 3.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -1034.750734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.750734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.706356 (E_RNA) where: Base-Base interactions energy: -726.657 where: short stacking energy: -294.415 Base-Backbone interact. energy: -0.967 local terms energy: -315.081574 where: bonds (distance) C4'-P energy: -62.983 bonds (distance) P-C4' energy: -67.764 flat angles C4'-P-C4' energy: -68.490 flat angles P-C4'-P energy: -43.555 tors. eta vs tors. theta energy: -72.290 Dist. restrs. and SS energy: 7.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -1040.671158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.671158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.676952 (E_RNA) where: Base-Base interactions energy: -727.026 where: short stacking energy: -315.018 Base-Backbone interact. energy: -2.266 local terms energy: -314.385465 where: bonds (distance) C4'-P energy: -59.035 bonds (distance) P-C4' energy: -59.344 flat angles C4'-P-C4' energy: -70.025 flat angles P-C4'-P energy: -39.778 tors. eta vs tors. theta energy: -86.202 Dist. restrs. and SS energy: 3.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -979.686371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.686371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.169936 (E_RNA) where: Base-Base interactions energy: -682.303 where: short stacking energy: -275.187 Base-Backbone interact. energy: -1.105 local terms energy: -301.761679 where: bonds (distance) C4'-P energy: -54.257 bonds (distance) P-C4' energy: -61.451 flat angles C4'-P-C4' energy: -68.748 flat angles P-C4'-P energy: -51.285 tors. eta vs tors. theta energy: -66.021 Dist. restrs. and SS energy: 5.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -957.967306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.967306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.668174 (E_RNA) where: Base-Base interactions energy: -672.439 where: short stacking energy: -253.157 Base-Backbone interact. energy: -1.556 local terms energy: -285.673440 where: bonds (distance) C4'-P energy: -53.010 bonds (distance) P-C4' energy: -57.255 flat angles C4'-P-C4' energy: -70.945 flat angles P-C4'-P energy: -46.390 tors. eta vs tors. theta energy: -58.074 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1377.379115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.379115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.918578 (E_RNA) where: Base-Base interactions energy: -968.265 where: short stacking energy: -394.214 Base-Backbone interact. energy: -1.902 local terms energy: -407.751763 where: bonds (distance) C4'-P energy: -70.851 bonds (distance) P-C4' energy: -81.077 flat angles C4'-P-C4' energy: -91.392 flat angles P-C4'-P energy: -51.467 tors. eta vs tors. theta energy: -112.964 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1297.653420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.653420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.194516 (E_RNA) where: Base-Base interactions energy: -908.273 where: short stacking energy: -370.400 Base-Backbone interact. energy: -1.109 local terms energy: -390.812163 where: bonds (distance) C4'-P energy: -63.640 bonds (distance) P-C4' energy: -83.495 flat angles C4'-P-C4' energy: -86.346 flat angles P-C4'-P energy: -52.134 tors. eta vs tors. theta energy: -105.197 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -1309.553568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.553568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.351857 (E_RNA) where: Base-Base interactions energy: -939.742 where: short stacking energy: -375.377 Base-Backbone interact. energy: -2.435 local terms energy: -369.175708 where: bonds (distance) C4'-P energy: -76.456 bonds (distance) P-C4' energy: -57.019 flat angles C4'-P-C4' energy: -73.961 flat angles P-C4'-P energy: -53.601 tors. eta vs tors. theta energy: -108.140 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -1256.753724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.753724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.065387 (E_RNA) where: Base-Base interactions energy: -893.010 where: short stacking energy: -360.745 Base-Backbone interact. energy: -0.827 local terms energy: -366.228022 where: bonds (distance) C4'-P energy: -70.467 bonds (distance) P-C4' energy: -75.565 flat angles C4'-P-C4' energy: -78.842 flat angles P-C4'-P energy: -42.252 tors. eta vs tors. theta energy: -99.102 Dist. restrs. and SS energy: 3.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -1220.501517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.501517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.777563 (E_RNA) where: Base-Base interactions energy: -873.823 where: short stacking energy: -344.408 Base-Backbone interact. energy: 1.056 local terms energy: -351.009722 where: bonds (distance) C4'-P energy: -63.586 bonds (distance) P-C4' energy: -68.855 flat angles C4'-P-C4' energy: -78.494 flat angles P-C4'-P energy: -46.859 tors. eta vs tors. theta energy: -93.215 Dist. restrs. and SS energy: 3.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -1089.414766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.414766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.029831 (E_RNA) where: Base-Base interactions energy: -763.353 where: short stacking energy: -327.019 Base-Backbone interact. energy: -0.467 local terms energy: -327.209307 where: bonds (distance) C4'-P energy: -61.167 bonds (distance) P-C4' energy: -59.242 flat angles C4'-P-C4' energy: -76.265 flat angles P-C4'-P energy: -43.451 tors. eta vs tors. theta energy: -87.084 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -1060.400886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.400886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.177033 (E_RNA) where: Base-Base interactions energy: -757.709 where: short stacking energy: -314.662 Base-Backbone interact. energy: 1.167 local terms energy: -308.634353 where: bonds (distance) C4'-P energy: -63.000 bonds (distance) P-C4' energy: -64.543 flat angles C4'-P-C4' energy: -66.243 flat angles P-C4'-P energy: -36.712 tors. eta vs tors. theta energy: -78.136 Dist. restrs. and SS energy: 4.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -1042.084348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.084348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.207316 (E_RNA) where: Base-Base interactions energy: -719.830 where: short stacking energy: -288.395 Base-Backbone interact. energy: -1.314 local terms energy: -325.062852 where: bonds (distance) C4'-P energy: -64.229 bonds (distance) P-C4' energy: -76.221 flat angles C4'-P-C4' energy: -70.517 flat angles P-C4'-P energy: -43.850 tors. eta vs tors. theta energy: -70.245 Dist. restrs. and SS energy: 4.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -959.660466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.660466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.507826 (E_RNA) where: Base-Base interactions energy: -658.608 where: short stacking energy: -249.511 Base-Backbone interact. energy: -2.013 local terms energy: -301.886070 where: bonds (distance) C4'-P energy: -65.875 bonds (distance) P-C4' energy: -69.569 flat angles C4'-P-C4' energy: -61.510 flat angles P-C4'-P energy: -41.772 tors. eta vs tors. theta energy: -63.161 Dist. restrs. and SS energy: 2.847 (S_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: 258 Temperature: 1.350000 Total energy: -962.625263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.625263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.740393 (E_RNA) where: Base-Base interactions energy: -683.929 where: short stacking energy: -268.815 Base-Backbone interact. energy: -1.782 local terms energy: -284.029787 where: bonds (distance) C4'-P energy: -61.896 bonds (distance) P-C4' energy: -51.915 flat angles C4'-P-C4' energy: -60.191 flat angles P-C4'-P energy: -46.226 tors. eta vs tors. theta energy: -63.801 Dist. restrs. and SS energy: 7.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1332.820518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.820518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.895121 (E_RNA) where: Base-Base interactions energy: -929.811 where: short stacking energy: -390.108 Base-Backbone interact. energy: -0.074 local terms energy: -404.009916 where: bonds (distance) C4'-P energy: -65.555 bonds (distance) P-C4' energy: -77.703 flat angles C4'-P-C4' energy: -85.374 flat angles P-C4'-P energy: -57.625 tors. eta vs tors. theta energy: -117.753 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1315.109200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.109200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.006226 (E_RNA) where: Base-Base interactions energy: -928.340 where: short stacking energy: -379.613 Base-Backbone interact. energy: -1.648 local terms energy: -386.018648 where: bonds (distance) C4'-P energy: -69.114 bonds (distance) P-C4' energy: -68.632 flat angles C4'-P-C4' energy: -85.837 flat angles P-C4'-P energy: -59.775 tors. eta vs tors. theta energy: -102.660 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -1279.737054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.737054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.707530 (E_RNA) where: Base-Base interactions energy: -908.627 where: short stacking energy: -375.817 Base-Backbone interact. energy: -0.868 local terms energy: -373.212728 where: bonds (distance) C4'-P energy: -70.341 bonds (distance) P-C4' energy: -64.478 flat angles C4'-P-C4' energy: -79.142 flat angles P-C4'-P energy: -58.138 tors. eta vs tors. theta energy: -101.113 Dist. restrs. and SS energy: 2.970 (S_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: 259 Temperature: 1.050000 Total energy: -1264.170175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.170175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.059557 (E_RNA) where: Base-Base interactions energy: -886.065 where: short stacking energy: -373.829 Base-Backbone interact. energy: 0.926 local terms energy: -380.921036 where: bonds (distance) C4'-P energy: -72.653 bonds (distance) P-C4' energy: -70.336 flat angles C4'-P-C4' energy: -73.893 flat angles P-C4'-P energy: -56.215 tors. eta vs tors. theta energy: -107.824 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -1219.932001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.932001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.379415 (E_RNA) where: Base-Base interactions energy: -854.982 where: short stacking energy: -357.246 Base-Backbone interact. energy: 2.170 local terms energy: -371.567271 where: bonds (distance) C4'-P energy: -69.285 bonds (distance) P-C4' energy: -71.425 flat angles C4'-P-C4' energy: -81.069 flat angles P-C4'-P energy: -49.954 tors. eta vs tors. theta energy: -99.834 Dist. restrs. and SS energy: 4.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -1129.744009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.744009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.178422 (E_RNA) where: Base-Base interactions energy: -790.145 where: short stacking energy: -354.531 Base-Backbone interact. energy: -0.946 local terms energy: -340.087179 where: bonds (distance) C4'-P energy: -61.067 bonds (distance) P-C4' energy: -54.163 flat angles C4'-P-C4' energy: -80.639 flat angles P-C4'-P energy: -56.347 tors. eta vs tors. theta energy: -87.871 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -1131.625353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.625353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.795591 (E_RNA) where: Base-Base interactions energy: -785.733 where: short stacking energy: -307.199 Base-Backbone interact. energy: 1.154 local terms energy: -349.217251 where: bonds (distance) C4'-P energy: -73.654 bonds (distance) P-C4' energy: -59.065 flat angles C4'-P-C4' energy: -75.868 flat angles P-C4'-P energy: -46.052 tors. eta vs tors. theta energy: -94.579 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -1025.251736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.251736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.671924 (E_RNA) where: Base-Base interactions energy: -733.286 where: short stacking energy: -307.203 Base-Backbone interact. energy: -0.376 local terms energy: -300.010094 where: bonds (distance) C4'-P energy: -51.880 bonds (distance) P-C4' energy: -66.091 flat angles C4'-P-C4' energy: -71.160 flat angles P-C4'-P energy: -32.424 tors. eta vs tors. theta energy: -78.456 Dist. restrs. and SS energy: 8.420 (S_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: 259 Temperature: 1.300000 Total energy: -976.986903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.986903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.260890 (E_RNA) where: Base-Base interactions energy: -713.715 where: short stacking energy: -281.985 Base-Backbone interact. energy: 0.571 local terms energy: -271.116731 where: bonds (distance) C4'-P energy: -49.760 bonds (distance) P-C4' energy: -53.611 flat angles C4'-P-C4' energy: -61.067 flat angles P-C4'-P energy: -40.123 tors. eta vs tors. theta energy: -66.556 Dist. restrs. and SS energy: 7.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -963.518959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.518959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.932822 (E_RNA) where: Base-Base interactions energy: -681.211 where: short stacking energy: -278.908 Base-Backbone interact. energy: -0.395 local terms energy: -284.327321 where: bonds (distance) C4'-P energy: -61.906 bonds (distance) P-C4' energy: -64.481 flat angles C4'-P-C4' energy: -62.471 flat angles P-C4'-P energy: -28.661 tors. eta vs tors. theta energy: -66.809 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1337.309707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.309707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.917854 (E_RNA) where: Base-Base interactions energy: -954.882 where: short stacking energy: -391.522 Base-Backbone interact. energy: -1.193 local terms energy: -382.842203 where: bonds (distance) C4'-P energy: -74.731 bonds (distance) P-C4' energy: -73.181 flat angles C4'-P-C4' energy: -85.175 flat angles P-C4'-P energy: -49.299 tors. eta vs tors. theta energy: -100.456 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1330.389290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.389290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.364992 (E_RNA) where: Base-Base interactions energy: -933.656 where: short stacking energy: -394.494 Base-Backbone interact. energy: 0.643 local terms energy: -399.352354 where: bonds (distance) C4'-P energy: -68.144 bonds (distance) P-C4' energy: -82.551 flat angles C4'-P-C4' energy: -84.170 flat angles P-C4'-P energy: -54.789 tors. eta vs tors. theta energy: -109.698 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -1322.165809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.165809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.955513 (E_RNA) where: Base-Base interactions energy: -930.474 where: short stacking energy: -379.650 Base-Backbone interact. energy: -1.124 local terms energy: -392.357541 where: bonds (distance) C4'-P energy: -69.268 bonds (distance) P-C4' energy: -74.734 flat angles C4'-P-C4' energy: -76.792 flat angles P-C4'-P energy: -67.436 tors. eta vs tors. theta energy: -104.127 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -1279.524337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.524337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.129849 (E_RNA) where: Base-Base interactions energy: -915.178 where: short stacking energy: -364.460 Base-Backbone interact. energy: -1.500 local terms energy: -364.451207 where: bonds (distance) C4'-P energy: -63.976 bonds (distance) P-C4' energy: -68.351 flat angles C4'-P-C4' energy: -70.701 flat angles P-C4'-P energy: -56.238 tors. eta vs tors. theta energy: -105.186 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -1196.918825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.918825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.012605 (E_RNA) where: Base-Base interactions energy: -850.099 where: short stacking energy: -344.082 Base-Backbone interact. energy: -2.423 local terms energy: -347.490097 where: bonds (distance) C4'-P energy: -55.773 bonds (distance) P-C4' energy: -59.971 flat angles C4'-P-C4' energy: -85.059 flat angles P-C4'-P energy: -55.624 tors. eta vs tors. theta energy: -91.063 Dist. restrs. and SS energy: 3.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -1127.975490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.975490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.540799 (E_RNA) where: Base-Base interactions energy: -803.696 where: short stacking energy: -318.515 Base-Backbone interact. energy: -0.656 local terms energy: -325.189187 where: bonds (distance) C4'-P energy: -60.430 bonds (distance) P-C4' energy: -67.993 flat angles C4'-P-C4' energy: -67.224 flat angles P-C4'-P energy: -46.237 tors. eta vs tors. theta energy: -83.305 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -1080.422693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.422693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.072048 (E_RNA) where: Base-Base interactions energy: -761.446 where: short stacking energy: -300.110 Base-Backbone interact. energy: -1.788 local terms energy: -320.838358 where: bonds (distance) C4'-P energy: -57.420 bonds (distance) P-C4' energy: -60.597 flat angles C4'-P-C4' energy: -80.513 flat angles P-C4'-P energy: -45.266 tors. eta vs tors. theta energy: -77.042 Dist. restrs. and SS energy: 3.649 (S_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: 260 Temperature: 1.250000 Total energy: -1021.744688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.744688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.148601 (E_RNA) where: Base-Base interactions energy: -727.684 where: short stacking energy: -304.577 Base-Backbone interact. energy: 4.604 local terms energy: -301.069004 where: bonds (distance) C4'-P energy: -53.630 bonds (distance) P-C4' energy: -65.159 flat angles C4'-P-C4' energy: -47.929 flat angles P-C4'-P energy: -55.765 tors. eta vs tors. theta energy: -78.586 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -974.913863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.913863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.821926 (E_RNA) where: Base-Base interactions energy: -689.867 where: short stacking energy: -282.170 Base-Backbone interact. energy: 1.884 local terms energy: -290.839006 where: bonds (distance) C4'-P energy: -52.815 bonds (distance) P-C4' energy: -55.562 flat angles C4'-P-C4' energy: -72.785 flat angles P-C4'-P energy: -52.710 tors. eta vs tors. theta energy: -56.966 Dist. restrs. and SS energy: 3.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -934.771051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.771051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.155607 (E_RNA) where: Base-Base interactions energy: -643.756 where: short stacking energy: -249.445 Base-Backbone interact. energy: -0.861 local terms energy: -295.538566 where: bonds (distance) C4'-P energy: -58.120 bonds (distance) P-C4' energy: -67.091 flat angles C4'-P-C4' energy: -61.893 flat angles P-C4'-P energy: -45.482 tors. eta vs tors. theta energy: -62.953 Dist. restrs. and SS energy: 5.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1351.655495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.655495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.617527 (E_RNA) where: Base-Base interactions energy: -960.174 where: short stacking energy: -386.836 Base-Backbone interact. energy: -0.076 local terms energy: -392.367874 where: bonds (distance) C4'-P energy: -75.136 bonds (distance) P-C4' energy: -74.513 flat angles C4'-P-C4' energy: -87.650 flat angles P-C4'-P energy: -50.901 tors. eta vs tors. theta energy: -104.168 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1345.451445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.451445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.404435 (E_RNA) where: Base-Base interactions energy: -945.786 where: short stacking energy: -400.314 Base-Backbone interact. energy: -1.348 local terms energy: -399.270849 where: bonds (distance) C4'-P energy: -70.515 bonds (distance) P-C4' energy: -74.896 flat angles C4'-P-C4' energy: -88.865 flat angles P-C4'-P energy: -59.944 tors. eta vs tors. theta energy: -105.051 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -1328.064960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.064960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.748910 (E_RNA) where: Base-Base interactions energy: -949.454 where: short stacking energy: -391.366 Base-Backbone interact. energy: -2.208 local terms energy: -381.086698 where: bonds (distance) C4'-P energy: -62.966 bonds (distance) P-C4' energy: -75.870 flat angles C4'-P-C4' energy: -83.892 flat angles P-C4'-P energy: -51.490 tors. eta vs tors. theta energy: -106.868 Dist. restrs. and SS energy: 4.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -1264.691819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.691819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.277056 (E_RNA) where: Base-Base interactions energy: -891.320 where: short stacking energy: -355.343 Base-Backbone interact. energy: 0.448 local terms energy: -377.405341 where: bonds (distance) C4'-P energy: -70.530 bonds (distance) P-C4' energy: -70.675 flat angles C4'-P-C4' energy: -79.794 flat angles P-C4'-P energy: -58.996 tors. eta vs tors. theta energy: -97.411 Dist. restrs. and SS energy: 3.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -1205.791153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.791153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.688127 (E_RNA) where: Base-Base interactions energy: -859.190 where: short stacking energy: -367.526 Base-Backbone interact. energy: -2.570 local terms energy: -346.927878 where: bonds (distance) C4'-P energy: -59.077 bonds (distance) P-C4' energy: -65.786 flat angles C4'-P-C4' energy: -74.287 flat angles P-C4'-P energy: -52.872 tors. eta vs tors. theta energy: -94.906 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -1067.637212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.637212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.163471 (E_RNA) where: Base-Base interactions energy: -750.096 where: short stacking energy: -318.167 Base-Backbone interact. energy: -1.826 local terms energy: -319.241099 where: bonds (distance) C4'-P energy: -53.042 bonds (distance) P-C4' energy: -72.866 flat angles C4'-P-C4' energy: -68.930 flat angles P-C4'-P energy: -45.109 tors. eta vs tors. theta energy: -79.294 Dist. restrs. and SS energy: 3.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -1099.140504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.140504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.367463 (E_RNA) where: Base-Base interactions energy: -766.478 where: short stacking energy: -309.601 Base-Backbone interact. energy: -2.338 local terms energy: -333.551669 where: bonds (distance) C4'-P energy: -61.678 bonds (distance) P-C4' energy: -68.968 flat angles C4'-P-C4' energy: -78.364 flat angles P-C4'-P energy: -39.297 tors. eta vs tors. theta energy: -85.245 Dist. restrs. and SS energy: 3.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -1054.178012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.178012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.986763 (E_RNA) where: Base-Base interactions energy: -760.972 where: short stacking energy: -295.684 Base-Backbone interact. energy: 0.396 local terms energy: -295.411209 where: bonds (distance) C4'-P energy: -60.067 bonds (distance) P-C4' energy: -63.879 flat angles C4'-P-C4' energy: -64.571 flat angles P-C4'-P energy: -42.199 tors. eta vs tors. theta energy: -64.696 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -1025.092910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.092910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.010437 (E_RNA) where: Base-Base interactions energy: -716.015 where: short stacking energy: -283.316 Base-Backbone interact. energy: -2.437 local terms energy: -308.558624 where: bonds (distance) C4'-P energy: -59.595 bonds (distance) P-C4' energy: -71.694 flat angles C4'-P-C4' energy: -66.658 flat angles P-C4'-P energy: -45.076 tors. eta vs tors. theta energy: -65.536 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -958.292226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.292226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.169954 (E_RNA) where: Base-Base interactions energy: -669.651 where: short stacking energy: -270.843 Base-Backbone interact. energy: -0.209 local terms energy: -293.309190 where: bonds (distance) C4'-P energy: -59.113 bonds (distance) P-C4' energy: -63.599 flat angles C4'-P-C4' energy: -61.526 flat angles P-C4'-P energy: -47.856 tors. eta vs tors. theta energy: -61.216 Dist. restrs. and SS energy: 4.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1350.171412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.171412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.966426 (E_RNA) where: Base-Base interactions energy: -934.324 where: short stacking energy: -374.354 Base-Backbone interact. energy: -1.491 local terms energy: -416.151070 where: bonds (distance) C4'-P energy: -76.696 bonds (distance) P-C4' energy: -85.756 flat angles C4'-P-C4' energy: -87.552 flat angles P-C4'-P energy: -53.259 tors. eta vs tors. theta energy: -112.888 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1334.603382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.603382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.821635 (E_RNA) where: Base-Base interactions energy: -950.089 where: short stacking energy: -394.707 Base-Backbone interact. energy: -0.140 local terms energy: -385.592813 where: bonds (distance) C4'-P energy: -71.975 bonds (distance) P-C4' energy: -67.245 flat angles C4'-P-C4' energy: -85.001 flat angles P-C4'-P energy: -53.599 tors. eta vs tors. theta energy: -107.773 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -1309.238208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.238208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.062953 (E_RNA) where: Base-Base interactions energy: -940.055 where: short stacking energy: -376.821 Base-Backbone interact. energy: -2.038 local terms energy: -369.969825 where: bonds (distance) C4'-P energy: -68.312 bonds (distance) P-C4' energy: -75.871 flat angles C4'-P-C4' energy: -75.878 flat angles P-C4'-P energy: -44.732 tors. eta vs tors. theta energy: -105.176 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -1287.876479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.876479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.862290 (E_RNA) where: Base-Base interactions energy: -918.480 where: short stacking energy: -379.554 Base-Backbone interact. energy: -2.937 local terms energy: -368.445703 where: bonds (distance) C4'-P energy: -63.560 bonds (distance) P-C4' energy: -71.375 flat angles C4'-P-C4' energy: -84.561 flat angles P-C4'-P energy: -39.205 tors. eta vs tors. theta energy: -109.745 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -1221.128101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.128101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.862046 (E_RNA) where: Base-Base interactions energy: -875.757 where: short stacking energy: -340.158 Base-Backbone interact. energy: 0.799 local terms energy: -348.904003 where: bonds (distance) C4'-P energy: -61.967 bonds (distance) P-C4' energy: -67.082 flat angles C4'-P-C4' energy: -72.772 flat angles P-C4'-P energy: -54.525 tors. eta vs tors. theta energy: -92.558 Dist. restrs. and SS energy: 2.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -1130.109720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.109720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.828640 (E_RNA) where: Base-Base interactions energy: -784.388 where: short stacking energy: -321.768 Base-Backbone interact. energy: -1.024 local terms energy: -345.417358 where: bonds (distance) C4'-P energy: -67.349 bonds (distance) P-C4' energy: -63.410 flat angles C4'-P-C4' energy: -88.085 flat angles P-C4'-P energy: -36.350 tors. eta vs tors. theta energy: -90.224 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -1071.632923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.632923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.552578 (E_RNA) where: Base-Base interactions energy: -778.944 where: short stacking energy: -310.077 Base-Backbone interact. energy: 0.334 local terms energy: -295.942489 where: bonds (distance) C4'-P energy: -49.198 bonds (distance) P-C4' energy: -54.776 flat angles C4'-P-C4' energy: -68.704 flat angles P-C4'-P energy: -53.379 tors. eta vs tors. theta energy: -69.885 Dist. restrs. and SS energy: 2.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -1049.574565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.574565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.197311 (E_RNA) where: Base-Base interactions energy: -744.411 where: short stacking energy: -301.606 Base-Backbone interact. energy: 4.059 local terms energy: -310.845177 where: bonds (distance) C4'-P energy: -53.789 bonds (distance) P-C4' energy: -72.031 flat angles C4'-P-C4' energy: -70.648 flat angles P-C4'-P energy: -46.805 tors. eta vs tors. theta energy: -67.573 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -1009.094419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.094419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.071729 (E_RNA) where: Base-Base interactions energy: -718.086 where: short stacking energy: -277.875 Base-Backbone interact. energy: 0.220 local terms energy: -293.206561 where: bonds (distance) C4'-P energy: -61.244 bonds (distance) P-C4' energy: -61.421 flat angles C4'-P-C4' energy: -65.446 flat angles P-C4'-P energy: -43.913 tors. eta vs tors. theta energy: -61.183 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -956.483608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.483608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.494726 (E_RNA) where: Base-Base interactions energy: -671.535 where: short stacking energy: -271.478 Base-Backbone interact. energy: -1.238 local terms energy: -287.721525 where: bonds (distance) C4'-P energy: -51.247 bonds (distance) P-C4' energy: -57.486 flat angles C4'-P-C4' energy: -70.118 flat angles P-C4'-P energy: -49.170 tors. eta vs tors. theta energy: -59.701 Dist. restrs. and SS energy: 4.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1371.219056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.219056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.318138 (E_RNA) where: Base-Base interactions energy: -968.861 where: short stacking energy: -382.052 Base-Backbone interact. energy: -1.202 local terms energy: -403.255200 where: bonds (distance) C4'-P energy: -78.706 bonds (distance) P-C4' energy: -82.331 flat angles C4'-P-C4' energy: -81.522 flat angles P-C4'-P energy: -59.360 tors. eta vs tors. theta energy: -101.337 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1315.096756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.096756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.719831 (E_RNA) where: Base-Base interactions energy: -954.674 where: short stacking energy: -392.267 Base-Backbone interact. energy: -0.490 local terms energy: -362.555890 where: bonds (distance) C4'-P energy: -70.054 bonds (distance) P-C4' energy: -62.907 flat angles C4'-P-C4' energy: -78.367 flat angles P-C4'-P energy: -46.279 tors. eta vs tors. theta energy: -104.949 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -1303.167515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.167515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.920048 (E_RNA) where: Base-Base interactions energy: -917.597 where: short stacking energy: -388.065 Base-Backbone interact. energy: -2.157 local terms energy: -385.165284 where: bonds (distance) C4'-P energy: -84.183 bonds (distance) P-C4' energy: -65.266 flat angles C4'-P-C4' energy: -78.320 flat angles P-C4'-P energy: -50.732 tors. eta vs tors. theta energy: -106.664 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -1268.688246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.688246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.390295 (E_RNA) where: Base-Base interactions energy: -902.651 where: short stacking energy: -367.088 Base-Backbone interact. energy: -3.331 local terms energy: -364.407984 where: bonds (distance) C4'-P energy: -53.192 bonds (distance) P-C4' energy: -77.543 flat angles C4'-P-C4' energy: -87.025 flat angles P-C4'-P energy: -50.459 tors. eta vs tors. theta energy: -96.189 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -1205.993036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.993036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.659679 (E_RNA) where: Base-Base interactions energy: -844.682 where: short stacking energy: -344.307 Base-Backbone interact. energy: -2.053 local terms energy: -362.924818 where: bonds (distance) C4'-P energy: -74.327 bonds (distance) P-C4' energy: -63.509 flat angles C4'-P-C4' energy: -80.762 flat angles P-C4'-P energy: -43.267 tors. eta vs tors. theta energy: -101.060 Dist. restrs. and SS energy: 3.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -1119.676782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.676782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.349848 (E_RNA) where: Base-Base interactions energy: -788.964 where: short stacking energy: -319.084 Base-Backbone interact. energy: -1.729 local terms energy: -330.656921 where: bonds (distance) C4'-P energy: -67.201 bonds (distance) P-C4' energy: -67.038 flat angles C4'-P-C4' energy: -66.762 flat angles P-C4'-P energy: -45.595 tors. eta vs tors. theta energy: -84.062 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -1109.986424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.986424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.991571 (E_RNA) where: Base-Base interactions energy: -778.171 where: short stacking energy: -310.135 Base-Backbone interact. energy: -0.331 local terms energy: -332.489294 where: bonds (distance) C4'-P energy: -63.917 bonds (distance) P-C4' energy: -70.496 flat angles C4'-P-C4' energy: -70.892 flat angles P-C4'-P energy: -41.980 tors. eta vs tors. theta energy: -85.204 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -1070.470966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.470966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.578975 (E_RNA) where: Base-Base interactions energy: -744.050 where: short stacking energy: -326.775 Base-Backbone interact. energy: -0.621 local terms energy: -326.907594 where: bonds (distance) C4'-P energy: -62.701 bonds (distance) P-C4' energy: -64.280 flat angles C4'-P-C4' energy: -66.050 flat angles P-C4'-P energy: -50.200 tors. eta vs tors. theta energy: -83.676 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -1000.411178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.411178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.494807 (E_RNA) where: Base-Base interactions energy: -689.580 where: short stacking energy: -282.019 Base-Backbone interact. energy: -0.241 local terms energy: -313.673991 where: bonds (distance) C4'-P energy: -69.505 bonds (distance) P-C4' energy: -67.327 flat angles C4'-P-C4' energy: -75.160 flat angles P-C4'-P energy: -37.083 tors. eta vs tors. theta energy: -64.599 Dist. restrs. and SS energy: 3.084 (S_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: 263 Temperature: 1.350000 Total energy: -983.873932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.873932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.243339 (E_RNA) where: Base-Base interactions energy: -699.024 where: short stacking energy: -275.560 Base-Backbone interact. energy: 0.726 local terms energy: -290.944698 where: bonds (distance) C4'-P energy: -64.127 bonds (distance) P-C4' energy: -65.177 flat angles C4'-P-C4' energy: -61.590 flat angles P-C4'-P energy: -33.174 tors. eta vs tors. theta energy: -66.876 Dist. restrs. and SS energy: 5.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1359.941263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.941263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.320154 (E_RNA) where: Base-Base interactions energy: -956.226 where: short stacking energy: -387.151 Base-Backbone interact. energy: -2.062 local terms energy: -403.031975 where: bonds (distance) C4'-P energy: -70.860 bonds (distance) P-C4' energy: -80.919 flat angles C4'-P-C4' energy: -94.449 flat angles P-C4'-P energy: -48.183 tors. eta vs tors. theta energy: -108.622 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1317.394989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.394989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.041312 (E_RNA) where: Base-Base interactions energy: -911.658 where: short stacking energy: -373.943 Base-Backbone interact. energy: -0.690 local terms energy: -407.693298 where: bonds (distance) C4'-P energy: -75.458 bonds (distance) P-C4' energy: -81.218 flat angles C4'-P-C4' energy: -88.378 flat angles P-C4'-P energy: -55.716 tors. eta vs tors. theta energy: -106.924 Dist. restrs. and SS energy: 2.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -1330.792784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.792784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.751782 (E_RNA) where: Base-Base interactions energy: -920.016 where: short stacking energy: -375.914 Base-Backbone interact. energy: 0.748 local terms energy: -412.483894 where: bonds (distance) C4'-P energy: -74.062 bonds (distance) P-C4' energy: -70.364 flat angles C4'-P-C4' energy: -95.114 flat angles P-C4'-P energy: -61.482 tors. eta vs tors. theta energy: -111.462 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -1268.666268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.666268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.210344 (E_RNA) where: Base-Base interactions energy: -909.656 where: short stacking energy: -356.542 Base-Backbone interact. energy: -1.587 local terms energy: -358.967456 where: bonds (distance) C4'-P energy: -64.393 bonds (distance) P-C4' energy: -79.720 flat angles C4'-P-C4' energy: -79.005 flat angles P-C4'-P energy: -38.777 tors. eta vs tors. theta energy: -97.072 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -1181.059397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.059397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.540585 (E_RNA) where: Base-Base interactions energy: -834.890 where: short stacking energy: -334.200 Base-Backbone interact. energy: -0.800 local terms energy: -347.850366 where: bonds (distance) C4'-P energy: -77.927 bonds (distance) P-C4' energy: -65.344 flat angles C4'-P-C4' energy: -73.020 flat angles P-C4'-P energy: -43.476 tors. eta vs tors. theta energy: -88.084 Dist. restrs. and SS energy: 2.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -1159.557474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.557474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.969192 (E_RNA) where: Base-Base interactions energy: -815.938 where: short stacking energy: -343.214 Base-Backbone interact. energy: -0.524 local terms energy: -346.507175 where: bonds (distance) C4'-P energy: -72.722 bonds (distance) P-C4' energy: -67.764 flat angles C4'-P-C4' energy: -75.509 flat angles P-C4'-P energy: -44.168 tors. eta vs tors. theta energy: -86.344 Dist. restrs. and SS energy: 3.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -1104.804646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.804646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.534139 (E_RNA) where: Base-Base interactions energy: -785.364 where: short stacking energy: -301.695 Base-Backbone interact. energy: 1.218 local terms energy: -325.388652 where: bonds (distance) C4'-P energy: -54.674 bonds (distance) P-C4' energy: -63.468 flat angles C4'-P-C4' energy: -80.551 flat angles P-C4'-P energy: -44.094 tors. eta vs tors. theta energy: -82.601 Dist. restrs. and SS energy: 4.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -1036.234231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.234231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.308431 (E_RNA) where: Base-Base interactions energy: -740.838 where: short stacking energy: -304.669 Base-Backbone interact. energy: -0.289 local terms energy: -298.181301 where: bonds (distance) C4'-P energy: -44.003 bonds (distance) P-C4' energy: -62.502 flat angles C4'-P-C4' energy: -77.081 flat angles P-C4'-P energy: -42.417 tors. eta vs tors. theta energy: -72.178 Dist. restrs. and SS energy: 3.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -1038.067119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.067119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.354637 (E_RNA) where: Base-Base interactions energy: -750.084 where: short stacking energy: -290.645 Base-Backbone interact. energy: 2.117 local terms energy: -297.388125 where: bonds (distance) C4'-P energy: -39.890 bonds (distance) P-C4' energy: -54.138 flat angles C4'-P-C4' energy: -68.987 flat angles P-C4'-P energy: -50.444 tors. eta vs tors. theta energy: -83.930 Dist. restrs. and SS energy: 7.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -956.213516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.213516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.105057 (E_RNA) where: Base-Base interactions energy: -691.414 where: short stacking energy: -260.453 Base-Backbone interact. energy: -0.732 local terms energy: -266.959139 where: bonds (distance) C4'-P energy: -41.720 bonds (distance) P-C4' energy: -59.827 flat angles C4'-P-C4' energy: -63.726 flat angles P-C4'-P energy: -37.127 tors. eta vs tors. theta energy: -64.560 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1372.462806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.462806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.949661 (E_RNA) where: Base-Base interactions energy: -964.940 where: short stacking energy: -386.285 Base-Backbone interact. energy: 0.116 local terms energy: -410.125643 where: bonds (distance) C4'-P energy: -74.676 bonds (distance) P-C4' energy: -78.556 flat angles C4'-P-C4' energy: -89.794 flat angles P-C4'-P energy: -58.135 tors. eta vs tors. theta energy: -108.965 Dist. restrs. and SS energy: 2.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -1352.875575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.875575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.117432 (E_RNA) where: Base-Base interactions energy: -961.635 where: short stacking energy: -393.186 Base-Backbone interact. energy: -1.216 local terms energy: -391.266169 where: bonds (distance) C4'-P energy: -72.728 bonds (distance) P-C4' energy: -74.148 flat angles C4'-P-C4' energy: -87.890 flat angles P-C4'-P energy: -51.655 tors. eta vs tors. theta energy: -104.846 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -1320.296093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.296093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.719706 (E_RNA) where: Base-Base interactions energy: -951.373 where: short stacking energy: -385.165 Base-Backbone interact. energy: -1.487 local terms energy: -369.858877 where: bonds (distance) C4'-P energy: -76.409 bonds (distance) P-C4' energy: -69.716 flat angles C4'-P-C4' energy: -76.724 flat angles P-C4'-P energy: -44.994 tors. eta vs tors. theta energy: -102.016 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -1263.360062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.360062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.497027 (E_RNA) where: Base-Base interactions energy: -902.550 where: short stacking energy: -372.791 Base-Backbone interact. energy: -0.896 local terms energy: -361.050745 where: bonds (distance) C4'-P energy: -66.847 bonds (distance) P-C4' energy: -70.310 flat angles C4'-P-C4' energy: -83.618 flat angles P-C4'-P energy: -43.426 tors. eta vs tors. theta energy: -96.849 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -1208.067949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.067949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.412749 (E_RNA) where: Base-Base interactions energy: -838.291 where: short stacking energy: -344.354 Base-Backbone interact. energy: -0.252 local terms energy: -372.869279 where: bonds (distance) C4'-P energy: -72.256 bonds (distance) P-C4' energy: -77.514 flat angles C4'-P-C4' energy: -74.132 flat angles P-C4'-P energy: -57.864 tors. eta vs tors. theta energy: -91.103 Dist. restrs. and SS energy: 3.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -1101.471445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.471445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.936172 (E_RNA) where: Base-Base interactions energy: -757.715 where: short stacking energy: -327.740 Base-Backbone interact. energy: -0.860 local terms energy: -344.361057 where: bonds (distance) C4'-P energy: -61.607 bonds (distance) P-C4' energy: -63.149 flat angles C4'-P-C4' energy: -84.246 flat angles P-C4'-P energy: -49.158 tors. eta vs tors. theta energy: -86.200 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -1090.273766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.273766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.769055 (E_RNA) where: Base-Base interactions energy: -779.208 where: short stacking energy: -324.579 Base-Backbone interact. energy: 4.430 local terms energy: -317.991039 where: bonds (distance) C4'-P energy: -54.545 bonds (distance) P-C4' energy: -72.150 flat angles C4'-P-C4' energy: -67.631 flat angles P-C4'-P energy: -49.785 tors. eta vs tors. theta energy: -73.880 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -1041.983612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.983612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.886726 (E_RNA) where: Base-Base interactions energy: -739.926 where: short stacking energy: -285.395 Base-Backbone interact. energy: -0.103 local terms energy: -303.858121 where: bonds (distance) C4'-P energy: -49.546 bonds (distance) P-C4' energy: -69.719 flat angles C4'-P-C4' energy: -72.468 flat angles P-C4'-P energy: -41.353 tors. eta vs tors. theta energy: -70.772 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -993.890985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.890985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.034315 (E_RNA) where: Base-Base interactions energy: -714.392 where: short stacking energy: -290.201 Base-Backbone interact. energy: 2.670 local terms energy: -284.311657 where: bonds (distance) C4'-P energy: -59.292 bonds (distance) P-C4' energy: -61.987 flat angles C4'-P-C4' energy: -59.753 flat angles P-C4'-P energy: -32.239 tors. eta vs tors. theta energy: -71.041 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -965.890048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.890048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.021493 (E_RNA) where: Base-Base interactions energy: -681.247 where: short stacking energy: -289.910 Base-Backbone interact. energy: -0.024 local terms energy: -286.750889 where: bonds (distance) C4'-P energy: -61.310 bonds (distance) P-C4' energy: -56.483 flat angles C4'-P-C4' energy: -61.700 flat angles P-C4'-P energy: -42.382 tors. eta vs tors. theta energy: -64.876 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1361.612684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.612684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.120622 (E_RNA) where: Base-Base interactions energy: -970.942 where: short stacking energy: -409.522 Base-Backbone interact. energy: -1.192 local terms energy: -390.986726 where: bonds (distance) C4'-P energy: -70.246 bonds (distance) P-C4' energy: -70.097 flat angles C4'-P-C4' energy: -82.131 flat angles P-C4'-P energy: -53.213 tors. eta vs tors. theta energy: -115.299 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -1333.339630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.339630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.555294 (E_RNA) where: Base-Base interactions energy: -945.439 where: short stacking energy: -383.143 Base-Backbone interact. energy: -0.862 local terms energy: -388.254647 where: bonds (distance) C4'-P energy: -68.490 bonds (distance) P-C4' energy: -75.619 flat angles C4'-P-C4' energy: -85.156 flat angles P-C4'-P energy: -52.048 tors. eta vs tors. theta energy: -106.941 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -1296.958386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.958386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.581360 (E_RNA) where: Base-Base interactions energy: -942.522 where: short stacking energy: -383.817 Base-Backbone interact. energy: 1.748 local terms energy: -359.807165 where: bonds (distance) C4'-P energy: -61.099 bonds (distance) P-C4' energy: -67.006 flat angles C4'-P-C4' energy: -89.790 flat angles P-C4'-P energy: -34.410 tors. eta vs tors. theta energy: -107.503 Dist. restrs. and SS energy: 3.623 (S_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: 266 Temperature: 1.050000 Total energy: -1253.739702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.739702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.444512 (E_RNA) where: Base-Base interactions energy: -897.895 where: short stacking energy: -359.093 Base-Backbone interact. energy: -1.385 local terms energy: -355.164080 where: bonds (distance) C4'-P energy: -61.200 bonds (distance) P-C4' energy: -77.004 flat angles C4'-P-C4' energy: -76.647 flat angles P-C4'-P energy: -43.394 tors. eta vs tors. theta energy: -96.919 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -1227.089501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.089501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.888371 (E_RNA) where: Base-Base interactions energy: -870.123 where: short stacking energy: -350.175 Base-Backbone interact. energy: -1.967 local terms energy: -358.797989 where: bonds (distance) C4'-P energy: -67.953 bonds (distance) P-C4' energy: -71.949 flat angles C4'-P-C4' energy: -77.783 flat angles P-C4'-P energy: -46.169 tors. eta vs tors. theta energy: -94.944 Dist. restrs. and SS energy: 3.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -1132.741248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.741248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.898397 (E_RNA) where: Base-Base interactions energy: -810.717 where: short stacking energy: -337.073 Base-Backbone interact. energy: -1.567 local terms energy: -321.614077 where: bonds (distance) C4'-P energy: -74.369 bonds (distance) P-C4' energy: -63.710 flat angles C4'-P-C4' energy: -64.921 flat angles P-C4'-P energy: -40.956 tors. eta vs tors. theta energy: -77.659 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -1092.046874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.046874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.524495 (E_RNA) where: Base-Base interactions energy: -756.408 where: short stacking energy: -320.688 Base-Backbone interact. energy: -1.025 local terms energy: -336.090612 where: bonds (distance) C4'-P energy: -59.182 bonds (distance) P-C4' energy: -65.887 flat angles C4'-P-C4' energy: -77.563 flat angles P-C4'-P energy: -44.522 tors. eta vs tors. theta energy: -88.936 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -1048.662589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.662589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.130389 (E_RNA) where: Base-Base interactions energy: -744.302 where: short stacking energy: -283.749 Base-Backbone interact. energy: -0.165 local terms energy: -305.664276 where: bonds (distance) C4'-P energy: -52.719 bonds (distance) P-C4' energy: -66.681 flat angles C4'-P-C4' energy: -73.488 flat angles P-C4'-P energy: -34.793 tors. eta vs tors. theta energy: -77.983 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -1034.362610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.362610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.524045 (E_RNA) where: Base-Base interactions energy: -736.050 where: short stacking energy: -283.790 Base-Backbone interact. energy: -2.189 local terms energy: -299.284787 where: bonds (distance) C4'-P energy: -73.479 bonds (distance) P-C4' energy: -59.320 flat angles C4'-P-C4' energy: -61.184 flat angles P-C4'-P energy: -34.103 tors. eta vs tors. theta energy: -71.198 Dist. restrs. and SS energy: 3.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -983.308706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.308706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.456766 (E_RNA) where: Base-Base interactions energy: -702.910 where: short stacking energy: -283.253 Base-Backbone interact. energy: -2.683 local terms energy: -281.864302 where: bonds (distance) C4'-P energy: -55.434 bonds (distance) P-C4' energy: -49.714 flat angles C4'-P-C4' energy: -73.495 flat angles P-C4'-P energy: -35.395 tors. eta vs tors. theta energy: -67.827 Dist. restrs. and SS energy: 4.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1369.523777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.523777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.272946 (E_RNA) where: Base-Base interactions energy: -973.378 where: short stacking energy: -406.326 Base-Backbone interact. energy: -1.479 local terms energy: -395.416432 where: bonds (distance) C4'-P energy: -69.353 bonds (distance) P-C4' energy: -74.732 flat angles C4'-P-C4' energy: -85.319 flat angles P-C4'-P energy: -55.707 tors. eta vs tors. theta energy: -110.307 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1318.669946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.669946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.019029 (E_RNA) where: Base-Base interactions energy: -927.112 where: short stacking energy: -378.318 Base-Backbone interact. energy: -1.767 local terms energy: -391.140012 where: bonds (distance) C4'-P energy: -73.385 bonds (distance) P-C4' energy: -81.750 flat angles C4'-P-C4' energy: -87.943 flat angles P-C4'-P energy: -53.809 tors. eta vs tors. theta energy: -94.253 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -1294.368853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.368853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.673836 (E_RNA) where: Base-Base interactions energy: -916.241 where: short stacking energy: -372.465 Base-Backbone interact. energy: -2.351 local terms energy: -379.081522 where: bonds (distance) C4'-P energy: -71.296 bonds (distance) P-C4' energy: -79.483 flat angles C4'-P-C4' energy: -81.526 flat angles P-C4'-P energy: -49.260 tors. eta vs tors. theta energy: -97.517 Dist. restrs. and SS energy: 3.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -1247.773737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.773737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.601875 (E_RNA) where: Base-Base interactions energy: -886.706 where: short stacking energy: -357.350 Base-Backbone interact. energy: -2.218 local terms energy: -362.677824 where: bonds (distance) C4'-P energy: -68.431 bonds (distance) P-C4' energy: -67.559 flat angles C4'-P-C4' energy: -80.948 flat angles P-C4'-P energy: -52.931 tors. eta vs tors. theta energy: -92.808 Dist. restrs. and SS energy: 3.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -1221.157822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.157822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.521314 (E_RNA) where: Base-Base interactions energy: -867.659 where: short stacking energy: -345.601 Base-Backbone interact. energy: -2.341 local terms energy: -352.521807 where: bonds (distance) C4'-P energy: -74.344 bonds (distance) P-C4' energy: -61.657 flat angles C4'-P-C4' energy: -72.287 flat angles P-C4'-P energy: -53.739 tors. eta vs tors. theta energy: -90.494 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -1146.286729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.286729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.697036 (E_RNA) where: Base-Base interactions energy: -804.288 where: short stacking energy: -324.689 Base-Backbone interact. energy: -0.774 local terms energy: -342.635429 where: bonds (distance) C4'-P energy: -60.067 bonds (distance) P-C4' energy: -69.777 flat angles C4'-P-C4' energy: -77.041 flat angles P-C4'-P energy: -46.154 tors. eta vs tors. theta energy: -89.597 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -1095.809441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.809441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.500372 (E_RNA) where: Base-Base interactions energy: -764.361 where: short stacking energy: -319.817 Base-Backbone interact. energy: 1.454 local terms energy: -335.592436 where: bonds (distance) C4'-P energy: -60.013 bonds (distance) P-C4' energy: -65.330 flat angles C4'-P-C4' energy: -80.114 flat angles P-C4'-P energy: -47.395 tors. eta vs tors. theta energy: -82.740 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -1044.553225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.553225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.023781 (E_RNA) where: Base-Base interactions energy: -739.361 where: short stacking energy: -300.853 Base-Backbone interact. energy: -1.542 local terms energy: -305.119791 where: bonds (distance) C4'-P energy: -63.607 bonds (distance) P-C4' energy: -63.021 flat angles C4'-P-C4' energy: -67.110 flat angles P-C4'-P energy: -39.987 tors. eta vs tors. theta energy: -71.395 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -1022.440748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.440748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.439915 (E_RNA) where: Base-Base interactions energy: -721.052 where: short stacking energy: -293.289 Base-Backbone interact. energy: 0.880 local terms energy: -303.267899 where: bonds (distance) C4'-P energy: -59.089 bonds (distance) P-C4' energy: -68.736 flat angles C4'-P-C4' energy: -65.953 flat angles P-C4'-P energy: -43.441 tors. eta vs tors. theta energy: -66.048 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -994.023314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.023314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.580061 (E_RNA) where: Base-Base interactions energy: -708.405 where: short stacking energy: -284.165 Base-Backbone interact. energy: 0.190 local terms energy: -291.365509 where: bonds (distance) C4'-P energy: -59.281 bonds (distance) P-C4' energy: -58.845 flat angles C4'-P-C4' energy: -61.441 flat angles P-C4'-P energy: -42.422 tors. eta vs tors. theta energy: -69.376 Dist. restrs. and SS energy: 5.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1378.948500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.948500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.279086 (E_RNA) where: Base-Base interactions energy: -982.877 where: short stacking energy: -420.616 Base-Backbone interact. energy: -0.595 local terms energy: -395.807185 where: bonds (distance) C4'-P energy: -69.494 bonds (distance) P-C4' energy: -67.014 flat angles C4'-P-C4' energy: -88.325 flat angles P-C4'-P energy: -55.821 tors. eta vs tors. theta energy: -115.152 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -1301.120482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.120482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.405120 (E_RNA) where: Base-Base interactions energy: -930.548 where: short stacking energy: -377.516 Base-Backbone interact. energy: -1.448 local terms energy: -370.409100 where: bonds (distance) C4'-P energy: -63.440 bonds (distance) P-C4' energy: -73.345 flat angles C4'-P-C4' energy: -81.616 flat angles P-C4'-P energy: -52.750 tors. eta vs tors. theta energy: -99.258 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -1268.688731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.688731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.364657 (E_RNA) where: Base-Base interactions energy: -912.367 where: short stacking energy: -364.733 Base-Backbone interact. energy: -2.985 local terms energy: -358.013156 where: bonds (distance) C4'-P energy: -66.781 bonds (distance) P-C4' energy: -74.846 flat angles C4'-P-C4' energy: -70.969 flat angles P-C4'-P energy: -51.695 tors. eta vs tors. theta energy: -93.722 Dist. restrs. and SS energy: 4.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -1242.370080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.370080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.394602 (E_RNA) where: Base-Base interactions energy: -899.424 where: short stacking energy: -382.873 Base-Backbone interact. energy: -2.161 local terms energy: -342.809302 where: bonds (distance) C4'-P energy: -65.942 bonds (distance) P-C4' energy: -53.024 flat angles C4'-P-C4' energy: -79.514 flat angles P-C4'-P energy: -42.590 tors. eta vs tors. theta energy: -101.740 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -1213.010186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.010186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.153776 (E_RNA) where: Base-Base interactions energy: -850.048 where: short stacking energy: -356.893 Base-Backbone interact. energy: -1.058 local terms energy: -364.048152 where: bonds (distance) C4'-P energy: -70.280 bonds (distance) P-C4' energy: -72.127 flat angles C4'-P-C4' energy: -71.521 flat angles P-C4'-P energy: -57.066 tors. eta vs tors. theta energy: -93.054 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -1136.871670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.871670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.451118 (E_RNA) where: Base-Base interactions energy: -794.234 where: short stacking energy: -339.539 Base-Backbone interact. energy: -0.543 local terms energy: -343.674546 where: bonds (distance) C4'-P energy: -72.255 bonds (distance) P-C4' energy: -65.471 flat angles C4'-P-C4' energy: -70.951 flat angles P-C4'-P energy: -48.148 tors. eta vs tors. theta energy: -86.849 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -1093.122951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.122951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.725010 (E_RNA) where: Base-Base interactions energy: -761.772 where: short stacking energy: -302.792 Base-Backbone interact. energy: 0.077 local terms energy: -333.030464 where: bonds (distance) C4'-P energy: -65.399 bonds (distance) P-C4' energy: -75.051 flat angles C4'-P-C4' energy: -68.077 flat angles P-C4'-P energy: -44.225 tors. eta vs tors. theta energy: -80.279 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -1095.611434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.611434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.498482 (E_RNA) where: Base-Base interactions energy: -778.097 where: short stacking energy: -304.032 Base-Backbone interact. energy: -1.427 local terms energy: -317.975011 where: bonds (distance) C4'-P energy: -64.585 bonds (distance) P-C4' energy: -56.966 flat angles C4'-P-C4' energy: -67.633 flat angles P-C4'-P energy: -42.328 tors. eta vs tors. theta energy: -86.463 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -977.666408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.666408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.063166 (E_RNA) where: Base-Base interactions energy: -677.380 where: short stacking energy: -280.690 Base-Backbone interact. energy: -0.894 local terms energy: -303.789204 where: bonds (distance) C4'-P energy: -51.764 bonds (distance) P-C4' energy: -65.719 flat angles C4'-P-C4' energy: -74.520 flat angles P-C4'-P energy: -50.128 tors. eta vs tors. theta energy: -61.658 Dist. restrs. and SS energy: 4.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -963.782463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.782463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.326479 (E_RNA) where: Base-Base interactions energy: -704.531 where: short stacking energy: -286.058 Base-Backbone interact. energy: 2.287 local terms energy: -263.082693 where: bonds (distance) C4'-P energy: -49.514 bonds (distance) P-C4' energy: -50.743 flat angles C4'-P-C4' energy: -57.090 flat angles P-C4'-P energy: -32.652 tors. eta vs tors. theta energy: -73.085 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1365.650481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.650481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.638029 (E_RNA) where: Base-Base interactions energy: -967.937 where: short stacking energy: -395.303 Base-Backbone interact. energy: -2.738 local terms energy: -395.962961 where: bonds (distance) C4'-P energy: -70.293 bonds (distance) P-C4' energy: -73.849 flat angles C4'-P-C4' energy: -82.069 flat angles P-C4'-P energy: -49.676 tors. eta vs tors. theta energy: -120.076 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -1315.114491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.114491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.570556 (E_RNA) where: Base-Base interactions energy: -922.242 where: short stacking energy: -384.238 Base-Backbone interact. energy: 0.286 local terms energy: -395.614887 where: bonds (distance) C4'-P energy: -70.873 bonds (distance) P-C4' energy: -74.489 flat angles C4'-P-C4' energy: -79.299 flat angles P-C4'-P energy: -64.616 tors. eta vs tors. theta energy: -106.338 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -1270.715156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.715156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.016196 (E_RNA) where: Base-Base interactions energy: -905.517 where: short stacking energy: -360.019 Base-Backbone interact. energy: -2.389 local terms energy: -364.110855 where: bonds (distance) C4'-P energy: -74.524 bonds (distance) P-C4' energy: -73.465 flat angles C4'-P-C4' energy: -75.846 flat angles P-C4'-P energy: -49.551 tors. eta vs tors. theta energy: -90.724 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -1242.377232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.377232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.578158 (E_RNA) where: Base-Base interactions energy: -875.045 where: short stacking energy: -338.575 Base-Backbone interact. energy: -1.244 local terms energy: -368.288925 where: bonds (distance) C4'-P energy: -63.738 bonds (distance) P-C4' energy: -74.805 flat angles C4'-P-C4' energy: -84.335 flat angles P-C4'-P energy: -55.068 tors. eta vs tors. theta energy: -90.342 Dist. restrs. and SS energy: 2.201 (S_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: 269 Temperature: 1.100000 Total energy: -1212.281748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.281748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.357555 (E_RNA) where: Base-Base interactions energy: -856.469 where: short stacking energy: -361.128 Base-Backbone interact. energy: -1.836 local terms energy: -356.053350 where: bonds (distance) C4'-P energy: -66.446 bonds (distance) P-C4' energy: -70.238 flat angles C4'-P-C4' energy: -72.203 flat angles P-C4'-P energy: -48.268 tors. eta vs tors. theta energy: -98.898 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -1121.116373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.116373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.522743 (E_RNA) where: Base-Base interactions energy: -766.286 where: short stacking energy: -321.136 Base-Backbone interact. energy: -0.253 local terms energy: -356.984025 where: bonds (distance) C4'-P energy: -67.708 bonds (distance) P-C4' energy: -71.327 flat angles C4'-P-C4' energy: -75.251 flat angles P-C4'-P energy: -53.031 tors. eta vs tors. theta energy: -89.667 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -1085.732969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.732969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.514697 (E_RNA) where: Base-Base interactions energy: -757.533 where: short stacking energy: -329.577 Base-Backbone interact. energy: -2.149 local terms energy: -328.833146 where: bonds (distance) C4'-P energy: -63.292 bonds (distance) P-C4' energy: -61.280 flat angles C4'-P-C4' energy: -75.222 flat angles P-C4'-P energy: -36.072 tors. eta vs tors. theta energy: -92.967 Dist. restrs. and SS energy: 2.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -1062.013867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.013867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.640938 (E_RNA) where: Base-Base interactions energy: -762.689 where: short stacking energy: -316.968 Base-Backbone interact. energy: -0.687 local terms energy: -307.264253 where: bonds (distance) C4'-P energy: -52.893 bonds (distance) P-C4' energy: -60.925 flat angles C4'-P-C4' energy: -75.898 flat angles P-C4'-P energy: -38.133 tors. eta vs tors. theta energy: -79.414 Dist. restrs. and SS energy: 8.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -980.600442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.600442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.555938 (E_RNA) where: Base-Base interactions energy: -693.626 where: short stacking energy: -269.775 Base-Backbone interact. energy: 1.318 local terms energy: -294.247780 where: bonds (distance) C4'-P energy: -52.509 bonds (distance) P-C4' energy: -64.660 flat angles C4'-P-C4' energy: -63.834 flat angles P-C4'-P energy: -44.139 tors. eta vs tors. theta energy: -69.105 Dist. restrs. and SS energy: 5.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -946.422401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.422401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.182477 (E_RNA) where: Base-Base interactions energy: -657.874 where: short stacking energy: -252.078 Base-Backbone interact. energy: -1.053 local terms energy: -294.256113 where: bonds (distance) C4'-P energy: -63.230 bonds (distance) P-C4' energy: -65.197 flat angles C4'-P-C4' energy: -59.228 flat angles P-C4'-P energy: -45.834 tors. eta vs tors. theta energy: -60.768 Dist. restrs. and SS energy: 6.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1374.744022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.744022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.624937 (E_RNA) where: Base-Base interactions energy: -962.684 where: short stacking energy: -407.744 Base-Backbone interact. energy: -2.936 local terms energy: -410.004433 where: bonds (distance) C4'-P energy: -71.786 bonds (distance) P-C4' energy: -83.895 flat angles C4'-P-C4' energy: -84.174 flat angles P-C4'-P energy: -54.982 tors. eta vs tors. theta energy: -115.168 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1348.942309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.942309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.861687 (E_RNA) where: Base-Base interactions energy: -956.119 where: short stacking energy: -387.316 Base-Backbone interact. energy: -3.203 local terms energy: -392.539420 where: bonds (distance) C4'-P energy: -74.718 bonds (distance) P-C4' energy: -77.456 flat angles C4'-P-C4' energy: -88.767 flat angles P-C4'-P energy: -43.688 tors. eta vs tors. theta energy: -107.911 Dist. restrs. and SS energy: 2.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -1272.839275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.839275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.523468 (E_RNA) where: Base-Base interactions energy: -895.635 where: short stacking energy: -388.110 Base-Backbone interact. energy: -1.373 local terms energy: -378.514621 where: bonds (distance) C4'-P energy: -77.020 bonds (distance) P-C4' energy: -68.218 flat angles C4'-P-C4' energy: -76.468 flat angles P-C4'-P energy: -47.963 tors. eta vs tors. theta energy: -108.846 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -1254.331574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.331574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.748158 (E_RNA) where: Base-Base interactions energy: -885.055 where: short stacking energy: -367.920 Base-Backbone interact. energy: -0.129 local terms energy: -371.564229 where: bonds (distance) C4'-P energy: -71.370 bonds (distance) P-C4' energy: -73.268 flat angles C4'-P-C4' energy: -75.749 flat angles P-C4'-P energy: -52.376 tors. eta vs tors. theta energy: -98.802 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -1208.869973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.869973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.657581 (E_RNA) where: Base-Base interactions energy: -853.978 where: short stacking energy: -330.625 Base-Backbone interact. energy: -3.852 local terms energy: -354.827759 where: bonds (distance) C4'-P energy: -61.912 bonds (distance) P-C4' energy: -70.126 flat angles C4'-P-C4' energy: -80.269 flat angles P-C4'-P energy: -51.187 tors. eta vs tors. theta energy: -91.334 Dist. restrs. and SS energy: 3.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -1139.840508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.840508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.147474 (E_RNA) where: Base-Base interactions energy: -804.708 where: short stacking energy: -319.694 Base-Backbone interact. energy: -2.205 local terms energy: -334.234500 where: bonds (distance) C4'-P energy: -61.729 bonds (distance) P-C4' energy: -69.006 flat angles C4'-P-C4' energy: -73.676 flat angles P-C4'-P energy: -48.201 tors. eta vs tors. theta energy: -81.622 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -1084.928756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.928756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.707046 (E_RNA) where: Base-Base interactions energy: -782.812 where: short stacking energy: -320.847 Base-Backbone interact. energy: -2.471 local terms energy: -302.424954 where: bonds (distance) C4'-P energy: -43.799 bonds (distance) P-C4' energy: -58.726 flat angles C4'-P-C4' energy: -69.438 flat angles P-C4'-P energy: -47.484 tors. eta vs tors. theta energy: -82.977 Dist. restrs. and SS energy: 2.778 (S_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: -1000.437655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.437655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.640496 (E_RNA) where: Base-Base interactions energy: -701.234 where: short stacking energy: -291.598 Base-Backbone interact. energy: -1.067 local terms energy: -302.339808 where: bonds (distance) C4'-P energy: -52.033 bonds (distance) P-C4' energy: -72.820 flat angles C4'-P-C4' energy: -65.954 flat angles P-C4'-P energy: -44.216 tors. eta vs tors. theta energy: -67.317 Dist. restrs. and SS energy: 4.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -1013.523667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.523667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.222714 (E_RNA) where: Base-Base interactions energy: -715.868 where: short stacking energy: -277.739 Base-Backbone interact. energy: 1.211 local terms energy: -300.565425 where: bonds (distance) C4'-P energy: -76.937 bonds (distance) P-C4' energy: -55.632 flat angles C4'-P-C4' energy: -70.876 flat angles P-C4'-P energy: -29.206 tors. eta vs tors. theta energy: -67.914 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -968.360767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.360767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.695580 (E_RNA) where: Base-Base interactions energy: -679.058 where: short stacking energy: -279.414 Base-Backbone interact. energy: 3.820 local terms energy: -299.457694 where: bonds (distance) C4'-P energy: -52.685 bonds (distance) P-C4' energy: -64.811 flat angles C4'-P-C4' energy: -75.674 flat angles P-C4'-P energy: -35.505 tors. eta vs tors. theta energy: -70.782 Dist. restrs. and SS energy: 6.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1361.788128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.788128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.376730 (E_RNA) where: Base-Base interactions energy: -966.082 where: short stacking energy: -404.371 Base-Backbone interact. energy: -1.287 local terms energy: -395.007993 where: bonds (distance) C4'-P energy: -67.799 bonds (distance) P-C4' energy: -79.463 flat angles C4'-P-C4' energy: -82.798 flat angles P-C4'-P energy: -57.127 tors. eta vs tors. theta energy: -107.821 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1353.272355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.272355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.579651 (E_RNA) where: Base-Base interactions energy: -962.819 where: short stacking energy: -396.336 Base-Backbone interact. energy: 1.531 local terms energy: -394.291824 where: bonds (distance) C4'-P energy: -72.829 bonds (distance) P-C4' energy: -74.565 flat angles C4'-P-C4' energy: -81.799 flat angles P-C4'-P energy: -52.510 tors. eta vs tors. theta energy: -112.590 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -1307.945906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.945906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.277134 (E_RNA) where: Base-Base interactions energy: -907.696 where: short stacking energy: -376.678 Base-Backbone interact. energy: -2.709 local terms energy: -401.872552 where: bonds (distance) C4'-P energy: -80.703 bonds (distance) P-C4' energy: -73.933 flat angles C4'-P-C4' energy: -82.112 flat angles P-C4'-P energy: -57.040 tors. eta vs tors. theta energy: -108.085 Dist. restrs. and SS energy: 4.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -1226.603594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.603594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.555753 (E_RNA) where: Base-Base interactions energy: -883.947 where: short stacking energy: -380.787 Base-Backbone interact. energy: -2.242 local terms energy: -343.366562 where: bonds (distance) C4'-P energy: -52.237 bonds (distance) P-C4' energy: -70.594 flat angles C4'-P-C4' energy: -79.737 flat angles P-C4'-P energy: -43.417 tors. eta vs tors. theta energy: -97.381 Dist. restrs. and SS energy: 2.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -1201.941209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.941209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.196186 (E_RNA) where: Base-Base interactions energy: -852.138 where: short stacking energy: -334.817 Base-Backbone interact. energy: -1.234 local terms energy: -349.824352 where: bonds (distance) C4'-P energy: -77.635 bonds (distance) P-C4' energy: -79.128 flat angles C4'-P-C4' energy: -61.502 flat angles P-C4'-P energy: -43.801 tors. eta vs tors. theta energy: -87.759 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -1104.557030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.557030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.523038 (E_RNA) where: Base-Base interactions energy: -779.351 where: short stacking energy: -319.678 Base-Backbone interact. energy: 0.177 local terms energy: -327.348816 where: bonds (distance) C4'-P energy: -46.797 bonds (distance) P-C4' energy: -64.070 flat angles C4'-P-C4' energy: -76.723 flat angles P-C4'-P energy: -57.712 tors. eta vs tors. theta energy: -82.046 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -1105.026886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.026886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.979018 (E_RNA) where: Base-Base interactions energy: -788.088 where: short stacking energy: -318.280 Base-Backbone interact. energy: -0.529 local terms energy: -318.362113 where: bonds (distance) C4'-P energy: -57.865 bonds (distance) P-C4' energy: -58.137 flat angles C4'-P-C4' energy: -74.428 flat angles P-C4'-P energy: -42.120 tors. eta vs tors. theta energy: -85.812 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -1005.465001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.465001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.827042 (E_RNA) where: Base-Base interactions energy: -708.574 where: short stacking energy: -281.821 Base-Backbone interact. energy: -0.815 local terms energy: -297.437600 where: bonds (distance) C4'-P energy: -61.163 bonds (distance) P-C4' energy: -70.169 flat angles C4'-P-C4' energy: -69.651 flat angles P-C4'-P energy: -28.964 tors. eta vs tors. theta energy: -67.490 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -977.535768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.535768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.971577 (E_RNA) where: Base-Base interactions energy: -666.477 where: short stacking energy: -276.636 Base-Backbone interact. energy: 1.155 local terms energy: -314.650143 where: bonds (distance) C4'-P energy: -66.457 bonds (distance) P-C4' energy: -68.971 flat angles C4'-P-C4' energy: -69.336 flat angles P-C4'-P energy: -33.927 tors. eta vs tors. theta energy: -75.959 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -947.366689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.366689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.170449 (E_RNA) where: Base-Base interactions energy: -653.243 where: short stacking energy: -269.480 Base-Backbone interact. energy: -2.576 local terms energy: -296.351233 where: bonds (distance) C4'-P energy: -58.200 bonds (distance) P-C4' energy: -74.645 flat angles C4'-P-C4' energy: -58.205 flat angles P-C4'-P energy: -31.462 tors. eta vs tors. theta energy: -73.838 Dist. restrs. and SS energy: 4.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1359.073878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.073878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.879872 (E_RNA) where: Base-Base interactions energy: -969.804 where: short stacking energy: -402.856 Base-Backbone interact. energy: -3.464 local terms energy: -386.611716 where: bonds (distance) C4'-P energy: -73.622 bonds (distance) P-C4' energy: -77.532 flat angles C4'-P-C4' energy: -79.592 flat angles P-C4'-P energy: -44.283 tors. eta vs tors. theta energy: -111.583 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1307.843066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.843066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.764697 (E_RNA) where: Base-Base interactions energy: -915.154 where: short stacking energy: -398.055 Base-Backbone interact. energy: -2.000 local terms energy: -395.610561 where: bonds (distance) C4'-P energy: -78.361 bonds (distance) P-C4' energy: -75.948 flat angles C4'-P-C4' energy: -80.814 flat angles P-C4'-P energy: -47.433 tors. eta vs tors. theta energy: -113.054 Dist. restrs. and SS energy: 4.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -1296.915156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.915156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.214327 (E_RNA) where: Base-Base interactions energy: -931.775 where: short stacking energy: -387.719 Base-Backbone interact. energy: -1.116 local terms energy: -366.323343 where: bonds (distance) C4'-P energy: -66.820 bonds (distance) P-C4' energy: -62.539 flat angles C4'-P-C4' energy: -70.914 flat angles P-C4'-P energy: -57.926 tors. eta vs tors. theta energy: -108.125 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -1212.577903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.577903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.090806 (E_RNA) where: Base-Base interactions energy: -863.771 where: short stacking energy: -364.808 Base-Backbone interact. energy: -1.471 local terms energy: -349.848519 where: bonds (distance) C4'-P energy: -65.206 bonds (distance) P-C4' energy: -63.270 flat angles C4'-P-C4' energy: -73.862 flat angles P-C4'-P energy: -51.646 tors. eta vs tors. theta energy: -95.865 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -1229.992451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.992451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.522290 (E_RNA) where: Base-Base interactions energy: -888.906 where: short stacking energy: -351.791 Base-Backbone interact. energy: 0.025 local terms energy: -342.641610 where: bonds (distance) C4'-P energy: -64.855 bonds (distance) P-C4' energy: -64.100 flat angles C4'-P-C4' energy: -72.108 flat angles P-C4'-P energy: -45.103 tors. eta vs tors. theta energy: -96.476 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -1127.413298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.413298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.387803 (E_RNA) where: Base-Base interactions energy: -784.919 where: short stacking energy: -330.024 Base-Backbone interact. energy: -1.189 local terms energy: -344.279917 where: bonds (distance) C4'-P energy: -74.869 bonds (distance) P-C4' energy: -58.060 flat angles C4'-P-C4' energy: -72.683 flat angles P-C4'-P energy: -44.136 tors. eta vs tors. theta energy: -94.532 Dist. restrs. and SS energy: 2.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -1088.713257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.713257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.532557 (E_RNA) where: Base-Base interactions energy: -756.519 where: short stacking energy: -318.018 Base-Backbone interact. energy: -0.798 local terms energy: -334.215611 where: bonds (distance) C4'-P energy: -59.099 bonds (distance) P-C4' energy: -62.603 flat angles C4'-P-C4' energy: -76.212 flat angles P-C4'-P energy: -56.823 tors. eta vs tors. theta energy: -79.478 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -1019.427704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.427704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.802451 (E_RNA) where: Base-Base interactions energy: -710.112 where: short stacking energy: -281.970 Base-Backbone interact. energy: -1.774 local terms energy: -310.916860 where: bonds (distance) C4'-P energy: -57.492 bonds (distance) P-C4' energy: -66.008 flat angles C4'-P-C4' energy: -75.222 flat angles P-C4'-P energy: -42.709 tors. eta vs tors. theta energy: -69.486 Dist. restrs. and SS energy: 3.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -979.438543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.438543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.452395 (E_RNA) where: Base-Base interactions energy: -701.098 where: short stacking energy: -284.180 Base-Backbone interact. energy: 8.278 local terms energy: -288.631545 where: bonds (distance) C4'-P energy: -61.116 bonds (distance) P-C4' energy: -59.446 flat angles C4'-P-C4' energy: -56.829 flat angles P-C4'-P energy: -42.396 tors. eta vs tors. theta energy: -68.844 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -982.769295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.769295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.346904 (E_RNA) where: Base-Base interactions energy: -710.614 where: short stacking energy: -300.823 Base-Backbone interact. energy: -1.579 local terms energy: -273.153759 where: bonds (distance) C4'-P energy: -44.115 bonds (distance) P-C4' energy: -53.070 flat angles C4'-P-C4' energy: -64.748 flat angles P-C4'-P energy: -40.288 tors. eta vs tors. theta energy: -70.933 Dist. restrs. and SS energy: 2.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1373.311642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.311642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.493053 (E_RNA) where: Base-Base interactions energy: -966.302 where: short stacking energy: -413.639 Base-Backbone interact. energy: -1.154 local terms energy: -408.037642 where: bonds (distance) C4'-P energy: -62.992 bonds (distance) P-C4' energy: -88.580 flat angles C4'-P-C4' energy: -83.403 flat angles P-C4'-P energy: -56.433 tors. eta vs tors. theta energy: -116.629 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1315.409805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.409805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.211436 (E_RNA) where: Base-Base interactions energy: -935.019 where: short stacking energy: -389.382 Base-Backbone interact. energy: -1.202 local terms energy: -381.990819 where: bonds (distance) C4'-P energy: -68.400 bonds (distance) P-C4' energy: -70.844 flat angles C4'-P-C4' energy: -85.823 flat angles P-C4'-P energy: -57.619 tors. eta vs tors. theta energy: -99.305 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -1293.091274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.091274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.134387 (E_RNA) where: Base-Base interactions energy: -929.013 where: short stacking energy: -374.440 Base-Backbone interact. energy: -1.217 local terms energy: -365.904404 where: bonds (distance) C4'-P energy: -61.812 bonds (distance) P-C4' energy: -75.404 flat angles C4'-P-C4' energy: -82.917 flat angles P-C4'-P energy: -46.056 tors. eta vs tors. theta energy: -99.716 Dist. restrs. and SS energy: 3.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -1250.604000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.604000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.202189 (E_RNA) where: Base-Base interactions energy: -869.600 where: short stacking energy: -364.889 Base-Backbone interact. energy: -2.624 local terms energy: -379.977740 where: bonds (distance) C4'-P energy: -61.582 bonds (distance) P-C4' energy: -74.629 flat angles C4'-P-C4' energy: -76.810 flat angles P-C4'-P energy: -59.075 tors. eta vs tors. theta energy: -107.881 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -1229.191752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.191752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.284050 (E_RNA) where: Base-Base interactions energy: -889.730 where: short stacking energy: -363.876 Base-Backbone interact. energy: -1.215 local terms energy: -342.338422 where: bonds (distance) C4'-P energy: -52.088 bonds (distance) P-C4' energy: -65.238 flat angles C4'-P-C4' energy: -82.193 flat angles P-C4'-P energy: -48.998 tors. eta vs tors. theta energy: -93.822 Dist. restrs. and SS energy: 4.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -1134.105222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.105222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.582656 (E_RNA) where: Base-Base interactions energy: -793.091 where: short stacking energy: -334.133 Base-Backbone interact. energy: -2.148 local terms energy: -339.344463 where: bonds (distance) C4'-P energy: -63.988 bonds (distance) P-C4' energy: -64.233 flat angles C4'-P-C4' energy: -68.800 flat angles P-C4'-P energy: -54.190 tors. eta vs tors. theta energy: -88.133 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -1114.667318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.667318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.115504 (E_RNA) where: Base-Base interactions energy: -783.698 where: short stacking energy: -320.708 Base-Backbone interact. energy: 0.573 local terms energy: -333.990860 where: bonds (distance) C4'-P energy: -67.396 bonds (distance) P-C4' energy: -60.613 flat angles C4'-P-C4' energy: -73.907 flat angles P-C4'-P energy: -51.877 tors. eta vs tors. theta energy: -80.198 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -999.977772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.977772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.384872 (E_RNA) where: Base-Base interactions energy: -695.336 where: short stacking energy: -270.349 Base-Backbone interact. energy: 0.245 local terms energy: -310.293280 where: bonds (distance) C4'-P energy: -65.462 bonds (distance) P-C4' energy: -63.845 flat angles C4'-P-C4' energy: -82.470 flat angles P-C4'-P energy: -36.160 tors. eta vs tors. theta energy: -62.356 Dist. restrs. and SS energy: 5.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -1004.661698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.661698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.201663 (E_RNA) where: Base-Base interactions energy: -684.295 where: short stacking energy: -279.857 Base-Backbone interact. energy: -0.318 local terms energy: -324.588755 where: bonds (distance) C4'-P energy: -61.568 bonds (distance) P-C4' energy: -64.405 flat angles C4'-P-C4' energy: -75.372 flat angles P-C4'-P energy: -47.988 tors. eta vs tors. theta energy: -75.256 Dist. restrs. and SS energy: 4.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -987.204192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.204192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.461464 (E_RNA) where: Base-Base interactions energy: -699.800 where: short stacking energy: -274.416 Base-Backbone interact. energy: 0.565 local terms energy: -295.225997 where: bonds (distance) C4'-P energy: -56.835 bonds (distance) P-C4' energy: -45.429 flat angles C4'-P-C4' energy: -72.798 flat angles P-C4'-P energy: -38.004 tors. eta vs tors. theta energy: -82.160 Dist. restrs. and SS energy: 7.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1393.344530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.344530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.235260 (E_RNA) where: Base-Base interactions energy: -981.057 where: short stacking energy: -421.749 Base-Backbone interact. energy: -0.846 local terms energy: -413.332563 where: bonds (distance) C4'-P energy: -69.871 bonds (distance) P-C4' energy: -84.216 flat angles C4'-P-C4' energy: -86.388 flat angles P-C4'-P energy: -57.121 tors. eta vs tors. theta energy: -115.736 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1341.074034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.074034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.439569 (E_RNA) where: Base-Base interactions energy: -959.001 where: short stacking energy: -399.493 Base-Backbone interact. energy: -0.003 local terms energy: -385.435934 where: bonds (distance) C4'-P energy: -68.650 bonds (distance) P-C4' energy: -72.468 flat angles C4'-P-C4' energy: -85.180 flat angles P-C4'-P energy: -51.779 tors. eta vs tors. theta energy: -107.359 Dist. restrs. and SS energy: 3.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -1287.503851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.503851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.866393 (E_RNA) where: Base-Base interactions energy: -881.772 where: short stacking energy: -367.476 Base-Backbone interact. energy: 0.356 local terms energy: -407.450888 where: bonds (distance) C4'-P energy: -73.079 bonds (distance) P-C4' energy: -86.397 flat angles C4'-P-C4' energy: -87.176 flat angles P-C4'-P energy: -53.596 tors. eta vs tors. theta energy: -107.204 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -1267.836706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.836706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.170854 (E_RNA) where: Base-Base interactions energy: -886.293 where: short stacking energy: -382.825 Base-Backbone interact. energy: -1.769 local terms energy: -382.109178 where: bonds (distance) C4'-P energy: -71.632 bonds (distance) P-C4' energy: -67.707 flat angles C4'-P-C4' energy: -83.713 flat angles P-C4'-P energy: -58.891 tors. eta vs tors. theta energy: -100.166 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -1209.854003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.854003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.226874 (E_RNA) where: Base-Base interactions energy: -872.171 where: short stacking energy: -334.294 Base-Backbone interact. energy: -1.942 local terms energy: -338.113496 where: bonds (distance) C4'-P energy: -69.705 bonds (distance) P-C4' energy: -67.528 flat angles C4'-P-C4' energy: -64.374 flat angles P-C4'-P energy: -55.750 tors. eta vs tors. theta energy: -80.756 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -1166.202711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.202711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.219785 (E_RNA) where: Base-Base interactions energy: -816.114 where: short stacking energy: -355.903 Base-Backbone interact. energy: -0.665 local terms energy: -351.440599 where: bonds (distance) C4'-P energy: -59.012 bonds (distance) P-C4' energy: -70.074 flat angles C4'-P-C4' energy: -68.106 flat angles P-C4'-P energy: -53.916 tors. eta vs tors. theta energy: -100.332 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -1086.962059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.962059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.923364 (E_RNA) where: Base-Base interactions energy: -740.603 where: short stacking energy: -280.800 Base-Backbone interact. energy: -2.588 local terms energy: -345.732849 where: bonds (distance) C4'-P energy: -70.130 bonds (distance) P-C4' energy: -65.252 flat angles C4'-P-C4' energy: -81.526 flat angles P-C4'-P energy: -49.114 tors. eta vs tors. theta energy: -79.711 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -1087.256797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.256797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.019806 (E_RNA) where: Base-Base interactions energy: -775.255 where: short stacking energy: -327.318 Base-Backbone interact. energy: -1.358 local terms energy: -314.407035 where: bonds (distance) C4'-P energy: -69.821 bonds (distance) P-C4' energy: -63.379 flat angles C4'-P-C4' energy: -69.842 flat angles P-C4'-P energy: -35.124 tors. eta vs tors. theta energy: -76.241 Dist. restrs. and SS energy: 3.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -965.246147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.246147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.763367 (E_RNA) where: Base-Base interactions energy: -683.127 where: short stacking energy: -283.254 Base-Backbone interact. energy: 0.395 local terms energy: -285.030541 where: bonds (distance) C4'-P energy: -56.230 bonds (distance) P-C4' energy: -64.260 flat angles C4'-P-C4' energy: -57.576 flat angles P-C4'-P energy: -39.102 tors. eta vs tors. theta energy: -67.863 Dist. restrs. and SS energy: 2.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -929.158119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.158119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.498259 (E_RNA) where: Base-Base interactions energy: -666.348 where: short stacking energy: -264.190 Base-Backbone interact. energy: -0.031 local terms energy: -270.118809 where: bonds (distance) C4'-P energy: -52.063 bonds (distance) P-C4' energy: -59.591 flat angles C4'-P-C4' energy: -59.729 flat angles P-C4'-P energy: -40.131 tors. eta vs tors. theta energy: -58.606 Dist. restrs. and SS energy: 7.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1386.820359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.820359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.918047 (E_RNA) where: Base-Base interactions energy: -972.541 where: short stacking energy: -418.029 Base-Backbone interact. energy: -2.004 local terms energy: -414.373704 where: bonds (distance) C4'-P energy: -77.131 bonds (distance) P-C4' energy: -75.792 flat angles C4'-P-C4' energy: -92.440 flat angles P-C4'-P energy: -50.100 tors. eta vs tors. theta energy: -118.911 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. 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: -1307.336601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.336601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.521660 (E_RNA) where: Base-Base interactions energy: -899.037 where: short stacking energy: -378.096 Base-Backbone interact. energy: -3.164 local terms energy: -407.320976 where: bonds (distance) C4'-P energy: -72.990 bonds (distance) P-C4' energy: -86.435 flat angles C4'-P-C4' energy: -85.022 flat angles P-C4'-P energy: -55.553 tors. eta vs tors. theta energy: -107.321 Dist. restrs. and SS energy: 2.185 (S_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: 275 Temperature: 1.000000 Total energy: -1305.590565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.590565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.090109 (E_RNA) where: Base-Base interactions energy: -940.479 where: short stacking energy: -393.371 Base-Backbone interact. energy: -1.273 local terms energy: -366.338016 where: bonds (distance) C4'-P energy: -62.799 bonds (distance) P-C4' energy: -76.447 flat angles C4'-P-C4' energy: -77.728 flat angles P-C4'-P energy: -45.127 tors. eta vs tors. theta energy: -104.237 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -1247.854753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.854753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.191915 (E_RNA) where: Base-Base interactions energy: -895.926 where: short stacking energy: -373.938 Base-Backbone interact. energy: -2.070 local terms energy: -352.196222 where: bonds (distance) C4'-P energy: -68.815 bonds (distance) P-C4' energy: -57.075 flat angles C4'-P-C4' energy: -77.021 flat angles P-C4'-P energy: -46.587 tors. eta vs tors. theta energy: -102.698 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -1221.297868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.297868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.494038 (E_RNA) where: Base-Base interactions energy: -878.022 where: short stacking energy: -351.537 Base-Backbone interact. energy: -3.865 local terms energy: -340.607610 where: bonds (distance) C4'-P energy: -57.076 bonds (distance) P-C4' energy: -62.456 flat angles C4'-P-C4' energy: -83.738 flat angles P-C4'-P energy: -45.080 tors. eta vs tors. theta energy: -92.258 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -1145.845499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.845499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.785693 (E_RNA) where: Base-Base interactions energy: -821.873 where: short stacking energy: -342.809 Base-Backbone interact. energy: -0.222 local terms energy: -324.690873 where: bonds (distance) C4'-P energy: -61.979 bonds (distance) P-C4' energy: -69.422 flat angles C4'-P-C4' energy: -61.551 flat angles P-C4'-P energy: -41.934 tors. eta vs tors. theta energy: -89.805 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -1082.275057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.275057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.868109 (E_RNA) where: Base-Base interactions energy: -778.824 where: short stacking energy: -314.596 Base-Backbone interact. energy: 1.397 local terms energy: -306.441449 where: bonds (distance) C4'-P energy: -56.011 bonds (distance) P-C4' energy: -61.982 flat angles C4'-P-C4' energy: -69.171 flat angles P-C4'-P energy: -36.753 tors. eta vs tors. theta energy: -82.523 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -1016.774551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.774551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.779498 (E_RNA) where: Base-Base interactions energy: -720.540 where: short stacking energy: -286.281 Base-Backbone interact. energy: 3.558 local terms energy: -301.797085 where: bonds (distance) C4'-P energy: -46.123 bonds (distance) P-C4' energy: -73.994 flat angles C4'-P-C4' energy: -69.126 flat angles P-C4'-P energy: -33.655 tors. eta vs tors. theta energy: -78.899 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -978.050690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.050690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.207644 (E_RNA) where: Base-Base interactions energy: -698.161 where: short stacking energy: -287.261 Base-Backbone interact. energy: 0.477 local terms energy: -282.523638 where: bonds (distance) C4'-P energy: -49.306 bonds (distance) P-C4' energy: -57.390 flat angles C4'-P-C4' energy: -70.249 flat angles P-C4'-P energy: -42.096 tors. eta vs tors. theta energy: -63.482 Dist. restrs. and SS energy: 2.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -932.330821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.330821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.216458 (E_RNA) where: Base-Base interactions energy: -659.671 where: short stacking energy: -271.305 Base-Backbone interact. energy: -1.612 local terms energy: -274.933228 where: bonds (distance) C4'-P energy: -51.567 bonds (distance) P-C4' energy: -68.867 flat angles C4'-P-C4' energy: -49.833 flat angles P-C4'-P energy: -42.234 tors. eta vs tors. theta energy: -62.431 Dist. restrs. and SS energy: 3.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1380.746073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.746073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.755423 (E_RNA) where: Base-Base interactions energy: -971.186 where: short stacking energy: -396.821 Base-Backbone interact. energy: -0.521 local terms energy: -411.048151 where: bonds (distance) C4'-P energy: -71.905 bonds (distance) P-C4' energy: -80.272 flat angles C4'-P-C4' energy: -87.202 flat angles P-C4'-P energy: -56.191 tors. eta vs tors. theta energy: -115.478 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1285.251093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.251093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.512275 (E_RNA) where: Base-Base interactions energy: -925.135 where: short stacking energy: -378.314 Base-Backbone interact. energy: -3.344 local terms energy: -360.033344 where: bonds (distance) C4'-P energy: -60.848 bonds (distance) P-C4' energy: -69.539 flat angles C4'-P-C4' energy: -82.334 flat angles P-C4'-P energy: -54.906 tors. eta vs tors. theta energy: -92.406 Dist. restrs. and SS energy: 3.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -1298.247974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.247974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.682349 (E_RNA) where: Base-Base interactions energy: -908.424 where: short stacking energy: -361.793 Base-Backbone interact. energy: -2.120 local terms energy: -390.138126 where: bonds (distance) C4'-P energy: -74.693 bonds (distance) P-C4' energy: -76.549 flat angles C4'-P-C4' energy: -81.791 flat angles P-C4'-P energy: -52.246 tors. eta vs tors. theta energy: -104.859 Dist. restrs. and SS energy: 2.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -1233.213692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.213692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.667599 (E_RNA) where: Base-Base interactions energy: -869.036 where: short stacking energy: -363.754 Base-Backbone interact. energy: 0.089 local terms energy: -367.720370 where: bonds (distance) C4'-P energy: -64.205 bonds (distance) P-C4' energy: -68.307 flat angles C4'-P-C4' energy: -84.237 flat angles P-C4'-P energy: -59.144 tors. eta vs tors. theta energy: -91.828 Dist. restrs. and SS energy: 3.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -1213.910518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.910518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.210481 (E_RNA) where: Base-Base interactions energy: -854.487 where: short stacking energy: -357.291 Base-Backbone interact. energy: -0.393 local terms energy: -360.329720 where: bonds (distance) C4'-P energy: -75.708 bonds (distance) P-C4' energy: -63.342 flat angles C4'-P-C4' energy: -74.238 flat angles P-C4'-P energy: -49.450 tors. eta vs tors. theta energy: -97.590 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -1121.609340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.609340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.870601 (E_RNA) where: Base-Base interactions energy: -788.815 where: short stacking energy: -307.926 Base-Backbone interact. energy: -0.900 local terms energy: -333.156037 where: bonds (distance) C4'-P energy: -64.207 bonds (distance) P-C4' energy: -76.812 flat angles C4'-P-C4' energy: -68.577 flat angles P-C4'-P energy: -49.248 tors. eta vs tors. theta energy: -74.313 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -1122.071203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.071203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.952442 (E_RNA) where: Base-Base interactions energy: -778.612 where: short stacking energy: -314.326 Base-Backbone interact. energy: -2.821 local terms energy: -343.519442 where: bonds (distance) C4'-P energy: -73.410 bonds (distance) P-C4' energy: -65.060 flat angles C4'-P-C4' energy: -72.680 flat angles P-C4'-P energy: -51.636 tors. eta vs tors. theta energy: -80.733 Dist. restrs. and SS energy: 2.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -1049.639868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.639868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.887186 (E_RNA) where: Base-Base interactions energy: -749.702 where: short stacking energy: -306.640 Base-Backbone interact. energy: 1.696 local terms energy: -305.881102 where: bonds (distance) C4'-P energy: -46.641 bonds (distance) P-C4' energy: -54.345 flat angles C4'-P-C4' energy: -70.622 flat angles P-C4'-P energy: -45.827 tors. eta vs tors. theta energy: -88.445 Dist. restrs. and SS energy: 4.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -998.885588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.885588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.303771 (E_RNA) where: Base-Base interactions energy: -729.055 where: short stacking energy: -268.506 Base-Backbone interact. energy: -2.214 local terms energy: -270.035632 where: bonds (distance) C4'-P energy: -57.341 bonds (distance) P-C4' energy: -62.369 flat angles C4'-P-C4' energy: -53.008 flat angles P-C4'-P energy: -38.534 tors. eta vs tors. theta energy: -58.784 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -965.091741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.091741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.106073 (E_RNA) where: Base-Base interactions energy: -685.728 where: short stacking energy: -272.613 Base-Backbone interact. energy: -1.130 local terms energy: -283.248040 where: bonds (distance) C4'-P energy: -61.955 bonds (distance) P-C4' energy: -66.028 flat angles C4'-P-C4' energy: -64.403 flat angles P-C4'-P energy: -33.534 tors. eta vs tors. theta energy: -57.328 Dist. restrs. and SS energy: 5.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1395.311096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.311096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.876984 (E_RNA) where: Base-Base interactions energy: -980.315 where: short stacking energy: -407.917 Base-Backbone interact. energy: -0.905 local terms energy: -415.657624 where: bonds (distance) C4'-P energy: -87.279 bonds (distance) P-C4' energy: -76.093 flat angles C4'-P-C4' energy: -86.229 flat angles P-C4'-P energy: -50.287 tors. eta vs tors. theta energy: -115.769 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1327.015238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.015238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.388416 (E_RNA) where: Base-Base interactions energy: -930.296 where: short stacking energy: -383.787 Base-Backbone interact. energy: -0.072 local terms energy: -400.020181 where: bonds (distance) C4'-P energy: -78.752 bonds (distance) P-C4' energy: -71.209 flat angles C4'-P-C4' energy: -89.934 flat angles P-C4'-P energy: -62.617 tors. eta vs tors. theta energy: -97.508 Dist. restrs. and SS energy: 3.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -1254.474828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.474828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.152778 (E_RNA) where: Base-Base interactions energy: -895.145 where: short stacking energy: -380.451 Base-Backbone interact. energy: 1.140 local terms energy: -365.147336 where: bonds (distance) C4'-P energy: -68.294 bonds (distance) P-C4' energy: -66.128 flat angles C4'-P-C4' energy: -83.708 flat angles P-C4'-P energy: -54.010 tors. eta vs tors. theta energy: -93.008 Dist. restrs. and SS energy: 4.678 (S_DIST_RNA) chem. 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: -1229.658910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.658910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.075542 (E_RNA) where: Base-Base interactions energy: -888.718 where: short stacking energy: -367.958 Base-Backbone interact. energy: -0.194 local terms energy: -343.163223 where: bonds (distance) C4'-P energy: -56.151 bonds (distance) P-C4' energy: -62.468 flat angles C4'-P-C4' energy: -78.847 flat angles P-C4'-P energy: -46.864 tors. eta vs tors. theta energy: -98.834 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -1230.436456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.436456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.354505 (E_RNA) where: Base-Base interactions energy: -866.040 where: short stacking energy: -356.923 Base-Backbone interact. energy: -0.603 local terms energy: -365.711321 where: bonds (distance) C4'-P energy: -63.530 bonds (distance) P-C4' energy: -78.236 flat angles C4'-P-C4' energy: -82.634 flat angles P-C4'-P energy: -46.561 tors. eta vs tors. theta energy: -94.751 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -1142.679149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.679149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.392318 (E_RNA) where: Base-Base interactions energy: -806.640 where: short stacking energy: -324.474 Base-Backbone interact. energy: -1.769 local terms energy: -335.983541 where: bonds (distance) C4'-P energy: -60.344 bonds (distance) P-C4' energy: -70.686 flat angles C4'-P-C4' energy: -82.575 flat angles P-C4'-P energy: -42.893 tors. eta vs tors. theta energy: -79.486 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -1100.628455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.628455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.290535 (E_RNA) where: Base-Base interactions energy: -788.082 where: short stacking energy: -316.333 Base-Backbone interact. energy: -2.680 local terms energy: -310.528438 where: bonds (distance) C4'-P energy: -57.377 bonds (distance) P-C4' energy: -65.567 flat angles C4'-P-C4' energy: -65.173 flat angles P-C4'-P energy: -38.352 tors. eta vs tors. theta energy: -84.060 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -1001.577098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.577098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.875184 (E_RNA) where: Base-Base interactions energy: -697.270 where: short stacking energy: -302.828 Base-Backbone interact. energy: 1.850 local terms energy: -308.455984 where: bonds (distance) C4'-P energy: -52.876 bonds (distance) P-C4' energy: -60.956 flat angles C4'-P-C4' energy: -71.978 flat angles P-C4'-P energy: -51.872 tors. eta vs tors. theta energy: -70.773 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -1031.654556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.654556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.734087 (E_RNA) where: Base-Base interactions energy: -740.467 where: short stacking energy: -305.055 Base-Backbone interact. energy: -0.013 local terms energy: -293.253666 where: bonds (distance) C4'-P energy: -61.744 bonds (distance) P-C4' energy: -41.178 flat angles C4'-P-C4' energy: -61.291 flat angles P-C4'-P energy: -45.941 tors. eta vs tors. theta energy: -83.100 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -889.819663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.819663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.068919 (E_RNA) where: Base-Base interactions energy: -626.100 where: short stacking energy: -258.853 Base-Backbone interact. energy: -0.351 local terms energy: -268.617888 where: bonds (distance) C4'-P energy: -48.616 bonds (distance) P-C4' energy: -67.381 flat angles C4'-P-C4' energy: -65.681 flat angles P-C4'-P energy: -32.330 tors. eta vs tors. theta energy: -54.611 Dist. restrs. and SS energy: 5.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1406.294327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.294327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.628033 (E_RNA) where: Base-Base interactions energy: -990.110 where: short stacking energy: -402.164 Base-Backbone interact. energy: -0.634 local terms energy: -415.883716 where: bonds (distance) C4'-P energy: -76.566 bonds (distance) P-C4' energy: -79.654 flat angles C4'-P-C4' energy: -93.614 flat angles P-C4'-P energy: -46.765 tors. eta vs tors. theta energy: -119.285 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1321.732389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.732389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.345288 (E_RNA) where: Base-Base interactions energy: -930.426 where: short stacking energy: -399.671 Base-Backbone interact. energy: -2.480 local terms energy: -396.438936 where: bonds (distance) C4'-P energy: -69.483 bonds (distance) P-C4' energy: -79.135 flat angles C4'-P-C4' energy: -85.227 flat angles P-C4'-P energy: -55.170 tors. eta vs tors. theta energy: -107.424 Dist. restrs. and SS energy: 7.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -1279.051077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.051077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.392304 (E_RNA) where: Base-Base interactions energy: -888.720 where: short stacking energy: -382.456 Base-Backbone interact. energy: -0.962 local terms energy: -393.710569 where: bonds (distance) C4'-P energy: -70.894 bonds (distance) P-C4' energy: -77.878 flat angles C4'-P-C4' energy: -76.780 flat angles P-C4'-P energy: -62.041 tors. eta vs tors. theta energy: -106.117 Dist. restrs. and SS energy: 4.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -1267.540560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.540560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.989540 (E_RNA) where: Base-Base interactions energy: -889.057 where: short stacking energy: -368.213 Base-Backbone interact. energy: 1.750 local terms energy: -383.682872 where: bonds (distance) C4'-P energy: -77.422 bonds (distance) P-C4' energy: -78.514 flat angles C4'-P-C4' energy: -79.997 flat angles P-C4'-P energy: -52.444 tors. eta vs tors. theta energy: -95.304 Dist. restrs. and SS energy: 3.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -1215.297097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.297097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.197055 (E_RNA) where: Base-Base interactions energy: -853.438 where: short stacking energy: -349.151 Base-Backbone interact. energy: -0.998 local terms energy: -361.761374 where: bonds (distance) C4'-P energy: -66.570 bonds (distance) P-C4' energy: -76.731 flat angles C4'-P-C4' energy: -72.878 flat angles P-C4'-P energy: -50.317 tors. eta vs tors. theta energy: -95.266 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -1129.053063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.053063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.164442 (E_RNA) where: Base-Base interactions energy: -782.216 where: short stacking energy: -333.381 Base-Backbone interact. energy: -0.736 local terms energy: -348.212685 where: bonds (distance) C4'-P energy: -71.830 bonds (distance) P-C4' energy: -72.303 flat angles C4'-P-C4' energy: -73.727 flat angles P-C4'-P energy: -37.405 tors. eta vs tors. theta energy: -92.947 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -1093.628468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.628468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.840814 (E_RNA) where: Base-Base interactions energy: -768.496 where: short stacking energy: -333.632 Base-Backbone interact. energy: -0.053 local terms energy: -331.292022 where: bonds (distance) C4'-P energy: -64.767 bonds (distance) P-C4' energy: -61.438 flat angles C4'-P-C4' energy: -81.143 flat angles P-C4'-P energy: -42.440 tors. eta vs tors. theta energy: -81.505 Dist. restrs. and SS energy: 6.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -1012.725280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.725280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.198754 (E_RNA) where: Base-Base interactions energy: -725.126 where: short stacking energy: -304.746 Base-Backbone interact. energy: 2.501 local terms energy: -296.573689 where: bonds (distance) C4'-P energy: -58.042 bonds (distance) P-C4' energy: -53.661 flat angles C4'-P-C4' energy: -60.620 flat angles P-C4'-P energy: -59.572 tors. eta vs tors. theta energy: -64.678 Dist. restrs. and SS energy: 6.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -986.743562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.743562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.628139 (E_RNA) where: Base-Base interactions energy: -718.741 where: short stacking energy: -268.029 Base-Backbone interact. energy: -1.762 local terms energy: -271.125075 where: bonds (distance) C4'-P energy: -54.367 bonds (distance) P-C4' energy: -55.384 flat angles C4'-P-C4' energy: -57.462 flat angles P-C4'-P energy: -42.248 tors. eta vs tors. theta energy: -61.664 Dist. restrs. and SS energy: 4.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -1001.827327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.827327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.434966 (E_RNA) where: Base-Base interactions energy: -695.847 where: short stacking energy: -267.734 Base-Backbone interact. energy: 1.993 local terms energy: -315.580811 where: bonds (distance) C4'-P energy: -57.556 bonds (distance) P-C4' energy: -66.788 flat angles C4'-P-C4' energy: -69.257 flat angles P-C4'-P energy: -45.734 tors. eta vs tors. theta energy: -76.246 Dist. restrs. and SS energy: 7.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1394.054547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.054547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.145423 (E_RNA) where: Base-Base interactions energy: -978.597 where: short stacking energy: -411.337 Base-Backbone interact. energy: -2.807 local terms energy: -413.741352 where: bonds (distance) C4'-P energy: -83.228 bonds (distance) P-C4' energy: -79.111 flat angles C4'-P-C4' energy: -81.195 flat angles P-C4'-P energy: -56.465 tors. eta vs tors. theta energy: -113.742 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1304.256393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.256393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.033123 (E_RNA) where: Base-Base interactions energy: -913.126 where: short stacking energy: -379.635 Base-Backbone interact. energy: -1.050 local terms energy: -393.857892 where: bonds (distance) C4'-P energy: -73.663 bonds (distance) P-C4' energy: -77.671 flat angles C4'-P-C4' energy: -83.517 flat angles P-C4'-P energy: -51.134 tors. eta vs tors. theta energy: -107.874 Dist. restrs. and SS energy: 3.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -1295.920747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.920747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.831796 (E_RNA) where: Base-Base interactions energy: -912.346 where: short stacking energy: -373.270 Base-Backbone interact. energy: -0.966 local terms energy: -385.520016 where: bonds (distance) C4'-P energy: -76.312 bonds (distance) P-C4' energy: -76.785 flat angles C4'-P-C4' energy: -79.066 flat angles P-C4'-P energy: -46.038 tors. eta vs tors. theta energy: -107.318 Dist. restrs. and SS energy: 2.911 (S_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: 279 Temperature: 1.050000 Total energy: -1223.372402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.372402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.416434 (E_RNA) where: Base-Base interactions energy: -847.184 where: short stacking energy: -347.886 Base-Backbone interact. energy: -0.200 local terms energy: -382.032356 where: bonds (distance) C4'-P energy: -73.605 bonds (distance) P-C4' energy: -76.610 flat angles C4'-P-C4' energy: -80.312 flat angles P-C4'-P energy: -55.923 tors. eta vs tors. theta energy: -95.582 Dist. restrs. and SS energy: 6.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -1204.713891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.713891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.661195 (E_RNA) where: Base-Base interactions energy: -856.693 where: short stacking energy: -350.806 Base-Backbone interact. energy: -0.302 local terms energy: -348.666846 where: bonds (distance) C4'-P energy: -63.111 bonds (distance) P-C4' energy: -79.472 flat angles C4'-P-C4' energy: -70.012 flat angles P-C4'-P energy: -45.480 tors. eta vs tors. theta energy: -90.592 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -1101.274243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.274243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.055689 (E_RNA) where: Base-Base interactions energy: -769.338 where: short stacking energy: -313.590 Base-Backbone interact. energy: 0.006 local terms energy: -339.723938 where: bonds (distance) C4'-P energy: -67.432 bonds (distance) P-C4' energy: -68.494 flat angles C4'-P-C4' energy: -74.027 flat angles P-C4'-P energy: -45.870 tors. eta vs tors. theta energy: -83.901 Dist. restrs. and SS energy: 7.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -1126.436509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.436509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.833990 (E_RNA) where: Base-Base interactions energy: -789.175 where: short stacking energy: -325.782 Base-Backbone interact. energy: -0.801 local terms energy: -337.858087 where: bonds (distance) C4'-P energy: -61.615 bonds (distance) P-C4' energy: -69.075 flat angles C4'-P-C4' energy: -71.584 flat angles P-C4'-P energy: -43.948 tors. eta vs tors. theta energy: -91.637 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -1037.658494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.658494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.076276 (E_RNA) where: Base-Base interactions energy: -726.002 where: short stacking energy: -299.481 Base-Backbone interact. energy: -0.788 local terms energy: -318.286905 where: bonds (distance) C4'-P energy: -63.408 bonds (distance) P-C4' energy: -60.596 flat angles C4'-P-C4' energy: -83.068 flat angles P-C4'-P energy: -44.033 tors. eta vs tors. theta energy: -67.182 Dist. restrs. and SS energy: 7.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -1046.977171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.977171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.588845 (E_RNA) where: Base-Base interactions energy: -744.125 where: short stacking energy: -301.612 Base-Backbone interact. energy: -0.282 local terms energy: -309.181849 where: bonds (distance) C4'-P energy: -55.260 bonds (distance) P-C4' energy: -66.678 flat angles C4'-P-C4' energy: -77.716 flat angles P-C4'-P energy: -32.868 tors. eta vs tors. theta energy: -76.660 Dist. restrs. and SS energy: 6.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -992.664791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.664791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.214910 (E_RNA) where: Base-Base interactions energy: -706.423 where: short stacking energy: -275.159 Base-Backbone interact. energy: 2.295 local terms energy: -292.087020 where: bonds (distance) C4'-P energy: -56.000 bonds (distance) P-C4' energy: -64.482 flat angles C4'-P-C4' energy: -65.985 flat angles P-C4'-P energy: -41.391 tors. eta vs tors. theta energy: -64.229 Dist. restrs. and SS energy: 3.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1394.845271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.845271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.219435 (E_RNA) where: Base-Base interactions energy: -992.666 where: short stacking energy: -408.582 Base-Backbone interact. energy: 1.031 local terms energy: -404.584607 where: bonds (distance) C4'-P energy: -73.489 bonds (distance) P-C4' energy: -76.842 flat angles C4'-P-C4' energy: -86.317 flat angles P-C4'-P energy: -60.713 tors. eta vs tors. theta energy: -107.224 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1331.428418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.428418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.138289 (E_RNA) where: Base-Base interactions energy: -936.616 where: short stacking energy: -375.141 Base-Backbone interact. energy: 0.116 local terms energy: -397.638475 where: bonds (distance) C4'-P energy: -69.566 bonds (distance) P-C4' energy: -79.307 flat angles C4'-P-C4' energy: -78.714 flat angles P-C4'-P energy: -57.741 tors. eta vs tors. theta energy: -112.311 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -1311.884854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.884854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.915588 (E_RNA) where: Base-Base interactions energy: -918.670 where: short stacking energy: -394.995 Base-Backbone interact. energy: 0.995 local terms energy: -397.240860 where: bonds (distance) C4'-P energy: -72.546 bonds (distance) P-C4' energy: -72.466 flat angles C4'-P-C4' energy: -75.210 flat angles P-C4'-P energy: -60.394 tors. eta vs tors. theta energy: -116.625 Dist. restrs. and SS energy: 3.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -1233.166539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.166539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.270162 (E_RNA) where: Base-Base interactions energy: -881.579 where: short stacking energy: -353.096 Base-Backbone interact. energy: 0.084 local terms energy: -354.775713 where: bonds (distance) C4'-P energy: -65.757 bonds (distance) P-C4' energy: -69.976 flat angles C4'-P-C4' energy: -77.347 flat angles P-C4'-P energy: -43.825 tors. eta vs tors. theta energy: -97.871 Dist. restrs. and SS energy: 3.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -1209.161411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.161411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.805042 (E_RNA) where: Base-Base interactions energy: -856.144 where: short stacking energy: -355.952 Base-Backbone interact. energy: -2.405 local terms energy: -352.256466 where: bonds (distance) C4'-P energy: -66.928 bonds (distance) P-C4' energy: -66.509 flat angles C4'-P-C4' energy: -76.225 flat angles P-C4'-P energy: -49.881 tors. eta vs tors. theta energy: -92.713 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -1087.752747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.752747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.023460 (E_RNA) where: Base-Base interactions energy: -775.023 where: short stacking energy: -309.932 Base-Backbone interact. energy: -0.514 local terms energy: -313.485859 where: bonds (distance) C4'-P energy: -55.612 bonds (distance) P-C4' energy: -76.543 flat angles C4'-P-C4' energy: -63.940 flat angles P-C4'-P energy: -41.570 tors. eta vs tors. theta energy: -75.820 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -1110.111819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.111819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.152097 (E_RNA) where: Base-Base interactions energy: -773.729 where: short stacking energy: -318.655 Base-Backbone interact. energy: -2.877 local terms energy: -336.545388 where: bonds (distance) C4'-P energy: -71.478 bonds (distance) P-C4' energy: -68.830 flat angles C4'-P-C4' energy: -71.860 flat angles P-C4'-P energy: -42.412 tors. eta vs tors. theta energy: -81.965 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -1059.807084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.807084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.096982 (E_RNA) where: Base-Base interactions energy: -747.794 where: short stacking energy: -300.225 Base-Backbone interact. energy: -1.720 local terms energy: -313.582919 where: bonds (distance) C4'-P energy: -64.063 bonds (distance) P-C4' energy: -71.787 flat angles C4'-P-C4' energy: -71.911 flat angles P-C4'-P energy: -42.536 tors. eta vs tors. theta energy: -63.286 Dist. restrs. and SS energy: 3.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -975.703787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.703787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.116406 (E_RNA) where: Base-Base interactions energy: -702.491 where: short stacking energy: -271.211 Base-Backbone interact. energy: -3.799 local terms energy: -271.826099 where: bonds (distance) C4'-P energy: -51.342 bonds (distance) P-C4' energy: -64.482 flat angles C4'-P-C4' energy: -64.109 flat angles P-C4'-P energy: -36.424 tors. eta vs tors. theta energy: -55.468 Dist. restrs. and SS energy: 2.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -1021.041685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.041685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.407284 (E_RNA) where: Base-Base interactions energy: -727.512 where: short stacking energy: -292.480 Base-Backbone interact. energy: 0.158 local terms energy: -296.053438 where: bonds (distance) C4'-P energy: -55.817 bonds (distance) P-C4' energy: -62.671 flat angles C4'-P-C4' energy: -60.047 flat angles P-C4'-P energy: -47.290 tors. eta vs tors. theta energy: -70.228 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1399.743285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.743285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.276711 (E_RNA) where: Base-Base interactions energy: -997.012 where: short stacking energy: -411.769 Base-Backbone interact. energy: -0.516 local terms energy: -402.749045 where: bonds (distance) C4'-P energy: -81.485 bonds (distance) P-C4' energy: -65.650 flat angles C4'-P-C4' energy: -87.135 flat angles P-C4'-P energy: -56.527 tors. eta vs tors. theta energy: -111.952 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1308.425390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.425390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.061674 (E_RNA) where: Base-Base interactions energy: -922.530 where: short stacking energy: -378.242 Base-Backbone interact. energy: -4.000 local terms energy: -384.531329 where: bonds (distance) C4'-P energy: -72.735 bonds (distance) P-C4' energy: -74.254 flat angles C4'-P-C4' energy: -84.609 flat angles P-C4'-P energy: -49.290 tors. eta vs tors. theta energy: -103.643 Dist. restrs. and SS energy: 2.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -1309.246763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.246763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.536189 (E_RNA) where: Base-Base interactions energy: -917.857 where: short stacking energy: -399.854 Base-Backbone interact. energy: -1.807 local terms energy: -393.872670 where: bonds (distance) C4'-P energy: -68.925 bonds (distance) P-C4' energy: -78.610 flat angles C4'-P-C4' energy: -85.061 flat angles P-C4'-P energy: -49.544 tors. eta vs tors. theta energy: -111.734 Dist. restrs. and SS energy: 4.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -1248.379565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.379565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.392779 (E_RNA) where: Base-Base interactions energy: -878.691 where: short stacking energy: -377.460 Base-Backbone interact. energy: -0.108 local terms energy: -372.593924 where: bonds (distance) C4'-P energy: -65.195 bonds (distance) P-C4' energy: -69.632 flat angles C4'-P-C4' energy: -78.403 flat angles P-C4'-P energy: -58.342 tors. eta vs tors. theta energy: -101.022 Dist. restrs. and SS energy: 3.013 (S_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: 281 Temperature: 1.100000 Total energy: -1231.063350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.063350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.742529 (E_RNA) where: Base-Base interactions energy: -887.500 where: short stacking energy: -340.943 Base-Backbone interact. energy: 0.088 local terms energy: -345.330387 where: bonds (distance) C4'-P energy: -63.182 bonds (distance) P-C4' energy: -72.449 flat angles C4'-P-C4' energy: -72.026 flat angles P-C4'-P energy: -47.041 tors. eta vs tors. theta energy: -90.632 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -1120.986271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.986271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.800951 (E_RNA) where: Base-Base interactions energy: -789.754 where: short stacking energy: -313.044 Base-Backbone interact. energy: 3.159 local terms energy: -339.206827 where: bonds (distance) C4'-P energy: -65.855 bonds (distance) P-C4' energy: -73.343 flat angles C4'-P-C4' energy: -79.766 flat angles P-C4'-P energy: -35.801 tors. eta vs tors. theta energy: -84.442 Dist. restrs. and SS energy: 4.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -1052.967803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.967803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.978877 (E_RNA) where: Base-Base interactions energy: -720.499 where: short stacking energy: -295.785 Base-Backbone interact. energy: -2.068 local terms energy: -332.411930 where: bonds (distance) C4'-P energy: -61.822 bonds (distance) P-C4' energy: -73.892 flat angles C4'-P-C4' energy: -72.392 flat angles P-C4'-P energy: -46.903 tors. eta vs tors. theta energy: -77.403 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -1084.317170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.317170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.001565 (E_RNA) where: Base-Base interactions energy: -780.111 where: short stacking energy: -314.214 Base-Backbone interact. energy: 2.772 local terms energy: -309.662918 where: bonds (distance) C4'-P energy: -54.177 bonds (distance) P-C4' energy: -57.856 flat angles C4'-P-C4' energy: -66.701 flat angles P-C4'-P energy: -47.800 tors. eta vs tors. theta energy: -83.128 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -1018.886203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.886203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.158431 (E_RNA) where: Base-Base interactions energy: -714.247 where: short stacking energy: -289.857 Base-Backbone interact. energy: -1.950 local terms energy: -305.961575 where: bonds (distance) C4'-P energy: -55.750 bonds (distance) P-C4' energy: -62.945 flat angles C4'-P-C4' energy: -69.961 flat angles P-C4'-P energy: -43.529 tors. eta vs tors. theta energy: -73.777 Dist. restrs. and SS energy: 3.272 (S_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: 281 Temperature: 1.350000 Total energy: -939.800356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.800356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.613022 (E_RNA) where: Base-Base interactions energy: -677.380 where: short stacking energy: -255.141 Base-Backbone interact. energy: -1.474 local terms energy: -262.758882 where: bonds (distance) C4'-P energy: -51.477 bonds (distance) P-C4' energy: -51.228 flat angles C4'-P-C4' energy: -63.248 flat angles P-C4'-P energy: -37.539 tors. eta vs tors. theta energy: -59.267 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1346.211494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.211494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.805121 (E_RNA) where: Base-Base interactions energy: -953.698 where: short stacking energy: -389.129 Base-Backbone interact. energy: 0.212 local terms energy: -394.319606 where: bonds (distance) C4'-P energy: -69.295 bonds (distance) P-C4' energy: -78.627 flat angles C4'-P-C4' energy: -85.020 flat angles P-C4'-P energy: -51.932 tors. eta vs tors. theta energy: -109.445 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1314.447510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.447510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.131383 (E_RNA) where: Base-Base interactions energy: -953.095 where: short stacking energy: -385.175 Base-Backbone interact. energy: -0.444 local terms energy: -363.592375 where: bonds (distance) C4'-P energy: -59.979 bonds (distance) P-C4' energy: -66.293 flat angles C4'-P-C4' energy: -82.978 flat angles P-C4'-P energy: -56.874 tors. eta vs tors. theta energy: -97.469 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -1303.868605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.868605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.526318 (E_RNA) where: Base-Base interactions energy: -911.905 where: short stacking energy: -373.987 Base-Backbone interact. energy: -1.504 local terms energy: -394.117453 where: bonds (distance) C4'-P energy: -70.653 bonds (distance) P-C4' energy: -75.544 flat angles C4'-P-C4' energy: -80.079 flat angles P-C4'-P energy: -59.499 tors. eta vs tors. theta energy: -108.343 Dist. restrs. and SS energy: 3.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -1269.939617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.939617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.472919 (E_RNA) where: Base-Base interactions energy: -895.749 where: short stacking energy: -365.775 Base-Backbone interact. energy: -0.570 local terms energy: -376.154623 where: bonds (distance) C4'-P energy: -74.060 bonds (distance) P-C4' energy: -71.455 flat angles C4'-P-C4' energy: -78.110 flat angles P-C4'-P energy: -48.589 tors. eta vs tors. theta energy: -103.941 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -1235.785325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.785325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.875569 (E_RNA) where: Base-Base interactions energy: -894.604 where: short stacking energy: -354.959 Base-Backbone interact. energy: -0.241 local terms energy: -343.029995 where: bonds (distance) C4'-P energy: -67.570 bonds (distance) P-C4' energy: -58.846 flat angles C4'-P-C4' energy: -76.940 flat angles P-C4'-P energy: -40.321 tors. eta vs tors. theta energy: -99.353 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -1141.202791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.202791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.016506 (E_RNA) where: Base-Base interactions energy: -800.458 where: short stacking energy: -326.814 Base-Backbone interact. energy: -1.408 local terms energy: -341.150784 where: bonds (distance) C4'-P energy: -76.167 bonds (distance) P-C4' energy: -58.015 flat angles C4'-P-C4' energy: -66.635 flat angles P-C4'-P energy: -47.330 tors. eta vs tors. theta energy: -93.004 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -1087.910921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.910921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.995319 (E_RNA) where: Base-Base interactions energy: -777.820 where: short stacking energy: -293.298 Base-Backbone interact. energy: -0.034 local terms energy: -312.141049 where: bonds (distance) C4'-P energy: -70.348 bonds (distance) P-C4' energy: -64.867 flat angles C4'-P-C4' energy: -65.467 flat angles P-C4'-P energy: -42.536 tors. eta vs tors. theta energy: -68.924 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -1053.531193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.531193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.628529 (E_RNA) where: Base-Base interactions energy: -757.503 where: short stacking energy: -296.288 Base-Backbone interact. energy: -0.073 local terms energy: -298.052365 where: bonds (distance) C4'-P energy: -62.058 bonds (distance) P-C4' energy: -59.455 flat angles C4'-P-C4' energy: -70.886 flat angles P-C4'-P energy: -32.112 tors. eta vs tors. theta energy: -73.542 Dist. restrs. and SS energy: 2.097 (S_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: 282 Temperature: 1.300000 Total energy: -987.699085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.699085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.364285 (E_RNA) where: Base-Base interactions energy: -724.298 where: short stacking energy: -270.320 Base-Backbone interact. energy: -1.940 local terms energy: -262.126439 where: bonds (distance) C4'-P energy: -56.809 bonds (distance) P-C4' energy: -50.748 flat angles C4'-P-C4' energy: -56.107 flat angles P-C4'-P energy: -39.938 tors. eta vs tors. theta energy: -58.524 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -950.374590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.374590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.298402 (E_RNA) where: Base-Base interactions energy: -690.287 where: short stacking energy: -265.227 Base-Backbone interact. energy: 1.292 local terms energy: -265.302987 where: bonds (distance) C4'-P energy: -57.541 bonds (distance) P-C4' energy: -56.962 flat angles C4'-P-C4' energy: -55.131 flat angles P-C4'-P energy: -34.887 tors. eta vs tors. theta energy: -60.782 Dist. restrs. and SS energy: 3.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1361.382000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.382000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.394998 (E_RNA) where: Base-Base interactions energy: -957.006 where: short stacking energy: -401.666 Base-Backbone interact. energy: -3.720 local terms energy: -401.669610 where: bonds (distance) C4'-P energy: -72.036 bonds (distance) P-C4' energy: -80.171 flat angles C4'-P-C4' energy: -79.341 flat angles P-C4'-P energy: -59.930 tors. eta vs tors. theta energy: -110.192 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1332.870073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.870073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.653290 (E_RNA) where: Base-Base interactions energy: -958.338 where: short stacking energy: -400.774 Base-Backbone interact. energy: -2.662 local terms energy: -374.653695 where: bonds (distance) C4'-P energy: -70.218 bonds (distance) P-C4' energy: -67.532 flat angles C4'-P-C4' energy: -79.667 flat angles P-C4'-P energy: -51.243 tors. eta vs tors. theta energy: -105.994 Dist. restrs. and SS energy: 2.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -1277.648931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.648931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.348049 (E_RNA) where: Base-Base interactions energy: -911.112 where: short stacking energy: -369.194 Base-Backbone interact. energy: -1.106 local terms energy: -368.130053 where: bonds (distance) C4'-P energy: -68.482 bonds (distance) P-C4' energy: -68.911 flat angles C4'-P-C4' energy: -75.224 flat angles P-C4'-P energy: -54.034 tors. eta vs tors. theta energy: -101.479 Dist. restrs. and SS energy: 2.699 (S_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: 283 Temperature: 1.050000 Total energy: -1255.961269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.961269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.009276 (E_RNA) where: Base-Base interactions energy: -898.495 where: short stacking energy: -370.725 Base-Backbone interact. energy: 0.872 local terms energy: -361.385716 where: bonds (distance) C4'-P energy: -68.326 bonds (distance) P-C4' energy: -65.654 flat angles C4'-P-C4' energy: -77.042 flat angles P-C4'-P energy: -45.721 tors. eta vs tors. theta energy: -104.643 Dist. restrs. and SS energy: 3.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -1195.284423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.284423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.389803 (E_RNA) where: Base-Base interactions energy: -852.148 where: short stacking energy: -329.861 Base-Backbone interact. energy: -1.747 local terms energy: -344.494868 where: bonds (distance) C4'-P energy: -64.951 bonds (distance) P-C4' energy: -76.301 flat angles C4'-P-C4' energy: -76.374 flat angles P-C4'-P energy: -45.392 tors. eta vs tors. theta energy: -81.477 Dist. restrs. and SS energy: 3.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -1139.474207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.474207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.216870 (E_RNA) where: Base-Base interactions energy: -793.369 where: short stacking energy: -324.004 Base-Backbone interact. energy: 0.764 local terms energy: -354.612188 where: bonds (distance) C4'-P energy: -68.048 bonds (distance) P-C4' energy: -69.010 flat angles C4'-P-C4' energy: -77.806 flat angles P-C4'-P energy: -46.058 tors. eta vs tors. theta energy: -93.689 Dist. restrs. and SS energy: 7.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -1127.984598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.984598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.450587 (E_RNA) where: Base-Base interactions energy: -794.292 where: short stacking energy: -325.601 Base-Backbone interact. energy: -1.452 local terms energy: -334.705835 where: bonds (distance) C4'-P energy: -61.172 bonds (distance) P-C4' energy: -67.024 flat angles C4'-P-C4' energy: -68.122 flat angles P-C4'-P energy: -52.941 tors. eta vs tors. theta energy: -85.446 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -1043.767497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.767497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.285357 (E_RNA) where: Base-Base interactions energy: -750.615 where: short stacking energy: -301.369 Base-Backbone interact. energy: -0.501 local terms energy: -296.168768 where: bonds (distance) C4'-P energy: -39.342 bonds (distance) P-C4' energy: -62.277 flat angles C4'-P-C4' energy: -77.293 flat angles P-C4'-P energy: -38.936 tors. eta vs tors. theta energy: -78.320 Dist. restrs. and SS energy: 3.518 (S_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: 283 Temperature: 1.300000 Total energy: -999.613520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.613520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.009676 (E_RNA) where: Base-Base interactions energy: -698.719 where: short stacking energy: -276.965 Base-Backbone interact. energy: -0.785 local terms energy: -301.505610 where: bonds (distance) C4'-P energy: -56.134 bonds (distance) P-C4' energy: -68.494 flat angles C4'-P-C4' energy: -67.908 flat angles P-C4'-P energy: -39.423 tors. eta vs tors. theta energy: -69.547 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -941.991755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.991755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.607342 (E_RNA) where: Base-Base interactions energy: -675.162 where: short stacking energy: -268.386 Base-Backbone interact. energy: -0.840 local terms energy: -267.605710 where: bonds (distance) C4'-P energy: -55.366 bonds (distance) P-C4' energy: -54.900 flat angles C4'-P-C4' energy: -60.576 flat angles P-C4'-P energy: -28.511 tors. eta vs tors. theta energy: -68.253 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1360.874110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.874110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.136919 (E_RNA) where: Base-Base interactions energy: -958.248 where: short stacking energy: -394.565 Base-Backbone interact. energy: -1.760 local terms energy: -403.129764 where: bonds (distance) C4'-P energy: -75.068 bonds (distance) P-C4' energy: -77.377 flat angles C4'-P-C4' energy: -88.693 flat angles P-C4'-P energy: -48.981 tors. eta vs tors. theta energy: -113.011 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1344.778307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.778307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.603751 (E_RNA) where: Base-Base interactions energy: -954.011 where: short stacking energy: -385.577 Base-Backbone interact. energy: -2.873 local terms energy: -390.719744 where: bonds (distance) C4'-P energy: -69.849 bonds (distance) P-C4' energy: -82.261 flat angles C4'-P-C4' energy: -91.150 flat angles P-C4'-P energy: -50.464 tors. eta vs tors. theta energy: -96.996 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -1311.598373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.598373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.819975 (E_RNA) where: Base-Base interactions energy: -925.970 where: short stacking energy: -381.538 Base-Backbone interact. energy: -1.054 local terms energy: -387.795783 where: bonds (distance) C4'-P energy: -72.082 bonds (distance) P-C4' energy: -64.106 flat angles C4'-P-C4' energy: -85.256 flat angles P-C4'-P energy: -60.748 tors. eta vs tors. theta energy: -105.604 Dist. restrs. and SS energy: 3.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -1228.029984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.029984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.313839 (E_RNA) where: Base-Base interactions energy: -880.531 where: short stacking energy: -364.014 Base-Backbone interact. energy: 0.857 local terms energy: -351.640049 where: bonds (distance) C4'-P energy: -70.709 bonds (distance) P-C4' energy: -60.126 flat angles C4'-P-C4' energy: -78.802 flat angles P-C4'-P energy: -46.636 tors. eta vs tors. theta energy: -95.367 Dist. restrs. and SS energy: 3.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -1184.717699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.717699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.215579 (E_RNA) where: Base-Base interactions energy: -846.291 where: short stacking energy: -322.491 Base-Backbone interact. energy: -1.018 local terms energy: -342.906409 where: bonds (distance) C4'-P energy: -66.384 bonds (distance) P-C4' energy: -63.285 flat angles C4'-P-C4' energy: -69.298 flat angles P-C4'-P energy: -50.462 tors. eta vs tors. theta energy: -93.477 Dist. restrs. and SS energy: 5.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -1122.499066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.499066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.240054 (E_RNA) where: Base-Base interactions energy: -784.109 where: short stacking energy: -325.260 Base-Backbone interact. energy: -3.164 local terms energy: -343.966884 where: bonds (distance) C4'-P energy: -63.946 bonds (distance) P-C4' energy: -76.689 flat angles C4'-P-C4' energy: -73.128 flat angles P-C4'-P energy: -44.559 tors. eta vs tors. theta energy: -85.645 Dist. restrs. and SS energy: 8.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -1092.903319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.903319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.302480 (E_RNA) where: Base-Base interactions energy: -752.819 where: short stacking energy: -301.000 Base-Backbone interact. energy: 0.158 local terms energy: -343.641610 where: bonds (distance) C4'-P energy: -68.297 bonds (distance) P-C4' energy: -69.945 flat angles C4'-P-C4' energy: -74.591 flat angles P-C4'-P energy: -47.322 tors. eta vs tors. theta energy: -83.488 Dist. restrs. and SS energy: 3.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -1103.036419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.036419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.881509 (E_RNA) where: Base-Base interactions energy: -782.083 where: short stacking energy: -319.596 Base-Backbone interact. energy: 1.580 local terms energy: -325.378533 where: bonds (distance) C4'-P energy: -58.700 bonds (distance) P-C4' energy: -74.053 flat angles C4'-P-C4' energy: -62.417 flat angles P-C4'-P energy: -38.405 tors. eta vs tors. theta energy: -91.805 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -1002.337982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.337982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.131550 (E_RNA) where: Base-Base interactions energy: -703.882 where: short stacking energy: -281.486 Base-Backbone interact. energy: -1.639 local terms energy: -298.610732 where: bonds (distance) C4'-P energy: -51.554 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -63.203 flat angles P-C4'-P energy: -53.069 tors. eta vs tors. theta energy: -62.790 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -917.654493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.654493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.671987 (E_RNA) where: Base-Base interactions energy: -657.455 where: short stacking energy: -269.871 Base-Backbone interact. energy: -1.753 local terms energy: -263.464308 where: bonds (distance) C4'-P energy: -66.005 bonds (distance) P-C4' energy: -50.793 flat angles C4'-P-C4' energy: -51.655 flat angles P-C4'-P energy: -37.126 tors. eta vs tors. theta energy: -57.885 Dist. restrs. and SS energy: 5.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1349.439091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.439091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.116852 (E_RNA) where: Base-Base interactions energy: -962.138 where: short stacking energy: -383.305 Base-Backbone interact. energy: -0.919 local terms energy: -388.059532 where: bonds (distance) C4'-P energy: -74.401 bonds (distance) P-C4' energy: -68.926 flat angles C4'-P-C4' energy: -82.617 flat angles P-C4'-P energy: -55.939 tors. eta vs tors. theta energy: -106.177 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1309.858362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.858362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.196098 (E_RNA) where: Base-Base interactions energy: -908.358 where: short stacking energy: -361.193 Base-Backbone interact. energy: -2.352 local terms energy: -402.486205 where: bonds (distance) C4'-P energy: -78.687 bonds (distance) P-C4' energy: -72.697 flat angles C4'-P-C4' energy: -89.947 flat angles P-C4'-P energy: -58.485 tors. eta vs tors. theta energy: -102.670 Dist. restrs. and SS energy: 3.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -1297.770768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.770768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.569629 (E_RNA) where: Base-Base interactions energy: -912.267 where: short stacking energy: -370.372 Base-Backbone interact. energy: -1.246 local terms energy: -387.056417 where: bonds (distance) C4'-P energy: -64.090 bonds (distance) P-C4' energy: -85.701 flat angles C4'-P-C4' energy: -77.274 flat angles P-C4'-P energy: -51.456 tors. eta vs tors. theta energy: -108.535 Dist. restrs. and SS energy: 2.799 (S_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: 285 Temperature: 1.050000 Total energy: -1250.963131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.963131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.442714 (E_RNA) where: Base-Base interactions energy: -886.435 where: short stacking energy: -361.779 Base-Backbone interact. energy: -1.376 local terms energy: -365.632335 where: bonds (distance) C4'-P energy: -73.425 bonds (distance) P-C4' energy: -67.147 flat angles C4'-P-C4' energy: -79.119 flat angles P-C4'-P energy: -49.352 tors. eta vs tors. theta energy: -96.591 Dist. restrs. and SS energy: 2.480 (S_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: 285 Temperature: 1.100000 Total energy: -1221.059663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.059663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.622889 (E_RNA) where: Base-Base interactions energy: -860.827 where: short stacking energy: -352.738 Base-Backbone interact. energy: -1.167 local terms energy: -361.628509 where: bonds (distance) C4'-P energy: -71.316 bonds (distance) P-C4' energy: -69.363 flat angles C4'-P-C4' energy: -71.464 flat angles P-C4'-P energy: -58.262 tors. eta vs tors. theta energy: -91.225 Dist. restrs. and SS energy: 2.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -1130.781396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.781396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.716021 (E_RNA) where: Base-Base interactions energy: -812.605 where: short stacking energy: -335.853 Base-Backbone interact. energy: 1.814 local terms energy: -325.925037 where: bonds (distance) C4'-P energy: -56.632 bonds (distance) P-C4' energy: -67.762 flat angles C4'-P-C4' energy: -77.985 flat angles P-C4'-P energy: -39.669 tors. eta vs tors. theta energy: -83.877 Dist. restrs. and SS energy: 5.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -1086.210886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.210886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.615947 (E_RNA) where: Base-Base interactions energy: -746.297 where: short stacking energy: -294.504 Base-Backbone interact. energy: 0.284 local terms energy: -343.602621 where: bonds (distance) C4'-P energy: -68.460 bonds (distance) P-C4' energy: -71.776 flat angles C4'-P-C4' energy: -69.880 flat angles P-C4'-P energy: -49.814 tors. eta vs tors. theta energy: -83.673 Dist. restrs. and SS energy: 3.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -1053.902554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.902554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.399598 (E_RNA) where: Base-Base interactions energy: -742.155 where: short stacking energy: -279.015 Base-Backbone interact. energy: -4.584 local terms energy: -309.660590 where: bonds (distance) C4'-P energy: -69.943 bonds (distance) P-C4' energy: -66.535 flat angles C4'-P-C4' energy: -65.260 flat angles P-C4'-P energy: -49.735 tors. eta vs tors. theta energy: -58.186 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -990.259578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.259578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.458422 (E_RNA) where: Base-Base interactions energy: -699.485 where: short stacking energy: -257.454 Base-Backbone interact. energy: -0.761 local terms energy: -292.212432 where: bonds (distance) C4'-P energy: -63.362 bonds (distance) P-C4' energy: -71.022 flat angles C4'-P-C4' energy: -54.246 flat angles P-C4'-P energy: -36.350 tors. eta vs tors. theta energy: -67.232 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -944.026562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.026562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.269406 (E_RNA) where: Base-Base interactions energy: -683.582 where: short stacking energy: -280.408 Base-Backbone interact. energy: 1.020 local terms energy: -269.707240 where: bonds (distance) C4'-P energy: -46.751 bonds (distance) P-C4' energy: -68.287 flat angles C4'-P-C4' energy: -49.442 flat angles P-C4'-P energy: -44.317 tors. eta vs tors. theta energy: -60.910 Dist. restrs. and SS energy: 8.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1373.779629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.779629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.071451 (E_RNA) where: Base-Base interactions energy: -974.339 where: short stacking energy: -419.491 Base-Backbone interact. energy: -0.163 local terms energy: -400.569077 where: bonds (distance) C4'-P energy: -77.388 bonds (distance) P-C4' energy: -74.915 flat angles C4'-P-C4' energy: -83.476 flat angles P-C4'-P energy: -55.282 tors. eta vs tors. theta energy: -109.508 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1308.112798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.112798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.043470 (E_RNA) where: Base-Base interactions energy: -936.950 where: short stacking energy: -391.033 Base-Backbone interact. energy: 0.101 local terms energy: -374.195262 where: bonds (distance) C4'-P energy: -62.382 bonds (distance) P-C4' energy: -74.881 flat angles C4'-P-C4' energy: -72.283 flat angles P-C4'-P energy: -59.878 tors. eta vs tors. theta energy: -104.770 Dist. restrs. and SS energy: 2.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -1316.791509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.791509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.233679 (E_RNA) where: Base-Base interactions energy: -944.861 where: short stacking energy: -387.205 Base-Backbone interact. energy: -0.865 local terms energy: -374.507777 where: bonds (distance) C4'-P energy: -61.804 bonds (distance) P-C4' energy: -68.690 flat angles C4'-P-C4' energy: -84.151 flat angles P-C4'-P energy: -54.292 tors. eta vs tors. theta energy: -105.571 Dist. restrs. and SS energy: 3.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -1260.020132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.020132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.489385 (E_RNA) where: Base-Base interactions energy: -880.895 where: short stacking energy: -359.709 Base-Backbone interact. energy: -0.705 local terms energy: -380.889038 where: bonds (distance) C4'-P energy: -76.434 bonds (distance) P-C4' energy: -69.411 flat angles C4'-P-C4' energy: -83.160 flat angles P-C4'-P energy: -46.142 tors. eta vs tors. theta energy: -105.741 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -1209.353201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.353201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.591426 (E_RNA) where: Base-Base interactions energy: -835.880 where: short stacking energy: -346.898 Base-Backbone interact. energy: -2.080 local terms energy: -375.630954 where: bonds (distance) C4'-P energy: -78.396 bonds (distance) P-C4' energy: -76.991 flat angles C4'-P-C4' energy: -73.901 flat angles P-C4'-P energy: -51.703 tors. eta vs tors. theta energy: -94.640 Dist. restrs. and SS energy: 4.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -1144.408347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.408347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.109802 (E_RNA) where: Base-Base interactions energy: -793.062 where: short stacking energy: -325.119 Base-Backbone interact. energy: -2.258 local terms energy: -352.789672 where: bonds (distance) C4'-P energy: -74.411 bonds (distance) P-C4' energy: -67.104 flat angles C4'-P-C4' energy: -74.668 flat angles P-C4'-P energy: -54.024 tors. eta vs tors. theta energy: -82.583 Dist. restrs. and SS energy: 3.701 (S_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: 286 Temperature: 1.200000 Total energy: -1127.039102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.039102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.843840 (E_RNA) where: Base-Base interactions energy: -777.876 where: short stacking energy: -305.139 Base-Backbone interact. energy: 0.072 local terms energy: -352.039391 where: bonds (distance) C4'-P energy: -65.417 bonds (distance) P-C4' energy: -70.418 flat angles C4'-P-C4' energy: -78.860 flat angles P-C4'-P energy: -43.205 tors. eta vs tors. theta energy: -94.140 Dist. restrs. and SS energy: 2.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -1071.068847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.068847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.265262 (E_RNA) where: Base-Base interactions energy: -740.808 where: short stacking energy: -289.041 Base-Backbone interact. energy: -1.254 local terms energy: -333.202376 where: bonds (distance) C4'-P energy: -76.675 bonds (distance) P-C4' energy: -71.584 flat angles C4'-P-C4' energy: -60.002 flat angles P-C4'-P energy: -52.796 tors. eta vs tors. theta energy: -72.144 Dist. restrs. and SS energy: 4.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -1025.730227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.730227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.863018 (E_RNA) where: Base-Base interactions energy: -722.351 where: short stacking energy: -286.347 Base-Backbone interact. energy: -0.626 local terms energy: -305.886667 where: bonds (distance) C4'-P energy: -63.547 bonds (distance) P-C4' energy: -54.752 flat angles C4'-P-C4' energy: -72.018 flat angles P-C4'-P energy: -42.504 tors. eta vs tors. theta energy: -73.065 Dist. restrs. and SS energy: 3.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -954.912713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.912713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.405653 (E_RNA) where: Base-Base interactions energy: -665.153 where: short stacking energy: -259.396 Base-Backbone interact. energy: 2.910 local terms energy: -299.162291 where: bonds (distance) C4'-P energy: -60.131 bonds (distance) P-C4' energy: -62.457 flat angles C4'-P-C4' energy: -67.886 flat angles P-C4'-P energy: -39.530 tors. eta vs tors. theta energy: -69.157 Dist. restrs. and SS energy: 6.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1367.919887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.919887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.869352 (E_RNA) where: Base-Base interactions energy: -963.065 where: short stacking energy: -415.505 Base-Backbone interact. energy: -1.209 local terms energy: -404.594978 where: bonds (distance) C4'-P energy: -76.697 bonds (distance) P-C4' energy: -78.815 flat angles C4'-P-C4' energy: -87.388 flat angles P-C4'-P energy: -49.962 tors. eta vs tors. theta energy: -111.732 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1334.447554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.447554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.692895 (E_RNA) where: Base-Base interactions energy: -936.517 where: short stacking energy: -388.479 Base-Backbone interact. energy: -1.190 local terms energy: -399.985903 where: bonds (distance) C4'-P energy: -78.091 bonds (distance) P-C4' energy: -70.838 flat angles C4'-P-C4' energy: -85.457 flat angles P-C4'-P energy: -61.688 tors. eta vs tors. theta energy: -103.912 Dist. restrs. and SS energy: 3.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -1300.779828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.779828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.060451 (E_RNA) where: Base-Base interactions energy: -918.700 where: short stacking energy: -391.272 Base-Backbone interact. energy: -1.621 local terms energy: -383.740407 where: bonds (distance) C4'-P energy: -70.853 bonds (distance) P-C4' energy: -71.690 flat angles C4'-P-C4' energy: -78.580 flat angles P-C4'-P energy: -55.128 tors. eta vs tors. theta energy: -107.489 Dist. restrs. and SS energy: 3.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -1252.246434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.246434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.585498 (E_RNA) where: Base-Base interactions energy: -876.490 where: short stacking energy: -352.232 Base-Backbone interact. energy: -2.801 local terms energy: -377.294296 where: bonds (distance) C4'-P energy: -67.006 bonds (distance) P-C4' energy: -77.170 flat angles C4'-P-C4' energy: -77.397 flat angles P-C4'-P energy: -46.985 tors. eta vs tors. theta energy: -108.737 Dist. restrs. and SS energy: 4.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -1192.981947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.981947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.248428 (E_RNA) where: Base-Base interactions energy: -850.322 where: short stacking energy: -353.124 Base-Backbone interact. energy: -0.735 local terms energy: -346.190844 where: bonds (distance) C4'-P energy: -62.500 bonds (distance) P-C4' energy: -62.899 flat angles C4'-P-C4' energy: -75.825 flat angles P-C4'-P energy: -51.284 tors. eta vs tors. theta energy: -93.682 Dist. restrs. and SS energy: 4.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -1124.139976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.139976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.413268 (E_RNA) where: Base-Base interactions energy: -797.405 where: short stacking energy: -313.540 Base-Backbone interact. energy: -0.965 local terms energy: -327.042920 where: bonds (distance) C4'-P energy: -76.184 bonds (distance) P-C4' energy: -53.312 flat angles C4'-P-C4' energy: -60.533 flat angles P-C4'-P energy: -53.894 tors. eta vs tors. theta energy: -83.120 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -1089.343756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.343756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.508352 (E_RNA) where: Base-Base interactions energy: -763.565 where: short stacking energy: -306.987 Base-Backbone interact. energy: 0.489 local terms energy: -331.431745 where: bonds (distance) C4'-P energy: -69.032 bonds (distance) P-C4' energy: -59.803 flat angles C4'-P-C4' energy: -74.619 flat angles P-C4'-P energy: -50.850 tors. eta vs tors. theta energy: -77.127 Dist. restrs. and SS energy: 5.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -1060.198120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.198120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.185551 (E_RNA) where: Base-Base interactions energy: -741.216 where: short stacking energy: -285.195 Base-Backbone interact. energy: -1.972 local terms energy: -321.997551 where: bonds (distance) C4'-P energy: -61.058 bonds (distance) P-C4' energy: -65.846 flat angles C4'-P-C4' energy: -69.674 flat angles P-C4'-P energy: -49.217 tors. eta vs tors. theta energy: -76.202 Dist. restrs. and SS energy: 4.987 (S_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: -1005.643122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.643122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.023027 (E_RNA) where: Base-Base interactions energy: -706.949 where: short stacking energy: -288.451 Base-Backbone interact. energy: 0.569 local terms energy: -303.642923 where: bonds (distance) C4'-P energy: -61.748 bonds (distance) P-C4' energy: -54.103 flat angles C4'-P-C4' energy: -74.091 flat angles P-C4'-P energy: -43.946 tors. eta vs tors. theta energy: -69.755 Dist. restrs. and SS energy: 4.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -967.483457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.483457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.442029 (E_RNA) where: Base-Base interactions energy: -697.870 where: short stacking energy: -269.005 Base-Backbone interact. energy: 4.201 local terms energy: -276.772877 where: bonds (distance) C4'-P energy: -55.434 bonds (distance) P-C4' energy: -66.620 flat angles C4'-P-C4' energy: -61.662 flat angles P-C4'-P energy: -32.731 tors. eta vs tors. theta energy: -60.326 Dist. restrs. and SS energy: 2.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1381.633614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.633614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.910078 (E_RNA) where: Base-Base interactions energy: -972.492 where: short stacking energy: -400.183 Base-Backbone interact. energy: 2.459 local terms energy: -412.877619 where: bonds (distance) C4'-P energy: -78.094 bonds (distance) P-C4' energy: -75.723 flat angles C4'-P-C4' energy: -90.924 flat angles P-C4'-P energy: -55.769 tors. eta vs tors. theta energy: -112.367 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1313.289432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.289432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.152035 (E_RNA) where: Base-Base interactions energy: -918.651 where: short stacking energy: -370.669 Base-Backbone interact. energy: -0.277 local terms energy: -397.223917 where: bonds (distance) C4'-P energy: -67.990 bonds (distance) P-C4' energy: -82.778 flat angles C4'-P-C4' energy: -85.135 flat angles P-C4'-P energy: -54.249 tors. eta vs tors. theta energy: -107.072 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -1296.849072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.849072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.476338 (E_RNA) where: Base-Base interactions energy: -914.220 where: short stacking energy: -375.054 Base-Backbone interact. energy: -1.510 local terms energy: -383.746442 where: bonds (distance) C4'-P energy: -78.191 bonds (distance) P-C4' energy: -74.984 flat angles C4'-P-C4' energy: -86.449 flat angles P-C4'-P energy: -35.703 tors. eta vs tors. theta energy: -108.420 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -1269.957358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.957358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.417255 (E_RNA) where: Base-Base interactions energy: -911.661 where: short stacking energy: -361.085 Base-Backbone interact. energy: -3.027 local terms energy: -358.729700 where: bonds (distance) C4'-P energy: -57.530 bonds (distance) P-C4' energy: -70.664 flat angles C4'-P-C4' energy: -87.070 flat angles P-C4'-P energy: -51.646 tors. eta vs tors. theta energy: -91.819 Dist. restrs. and SS energy: 3.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -1231.567034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.567034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.159844 (E_RNA) where: Base-Base interactions energy: -864.108 where: short stacking energy: -346.148 Base-Backbone interact. energy: -0.961 local terms energy: -368.090577 where: bonds (distance) C4'-P energy: -59.791 bonds (distance) P-C4' energy: -77.208 flat angles C4'-P-C4' energy: -85.083 flat angles P-C4'-P energy: -53.262 tors. eta vs tors. theta energy: -92.747 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -1183.880426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.880426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.721371 (E_RNA) where: Base-Base interactions energy: -828.166 where: short stacking energy: -337.812 Base-Backbone interact. energy: 6.371 local terms energy: -366.926302 where: bonds (distance) C4'-P energy: -60.630 bonds (distance) P-C4' energy: -69.409 flat angles C4'-P-C4' energy: -81.315 flat angles P-C4'-P energy: -53.389 tors. eta vs tors. theta energy: -102.184 Dist. restrs. and SS energy: 4.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -1092.010064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.010064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.549462 (E_RNA) where: Base-Base interactions energy: -782.700 where: short stacking energy: -328.154 Base-Backbone interact. energy: 1.228 local terms energy: -313.077543 where: bonds (distance) C4'-P energy: -56.137 bonds (distance) P-C4' energy: -63.454 flat angles C4'-P-C4' energy: -69.965 flat angles P-C4'-P energy: -43.442 tors. eta vs tors. theta energy: -80.079 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -1043.434048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.434048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.204231 (E_RNA) where: Base-Base interactions energy: -722.232 where: short stacking energy: -295.647 Base-Backbone interact. energy: 0.467 local terms energy: -326.438675 where: bonds (distance) C4'-P energy: -56.595 bonds (distance) P-C4' energy: -69.773 flat angles C4'-P-C4' energy: -70.475 flat angles P-C4'-P energy: -49.714 tors. eta vs tors. theta energy: -79.882 Dist. restrs. and SS energy: 4.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -1001.125610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.125610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.037279 (E_RNA) where: Base-Base interactions energy: -688.781 where: short stacking energy: -270.318 Base-Backbone interact. energy: -0.445 local terms energy: -314.811515 where: bonds (distance) C4'-P energy: -65.929 bonds (distance) P-C4' energy: -73.655 flat angles C4'-P-C4' energy: -68.455 flat angles P-C4'-P energy: -36.985 tors. eta vs tors. theta energy: -69.788 Dist. restrs. and SS energy: 2.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -959.836329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.836329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.262229 (E_RNA) where: Base-Base interactions energy: -667.102 where: short stacking energy: -263.438 Base-Backbone interact. energy: -0.198 local terms energy: -293.962613 where: bonds (distance) C4'-P energy: -56.456 bonds (distance) P-C4' energy: -58.489 flat angles C4'-P-C4' energy: -60.631 flat angles P-C4'-P energy: -54.082 tors. eta vs tors. theta energy: -64.305 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1369.946256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.946256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.709246 (E_RNA) where: Base-Base interactions energy: -967.990 where: short stacking energy: -397.615 Base-Backbone interact. energy: 0.159 local terms energy: -403.878823 where: bonds (distance) C4'-P energy: -71.902 bonds (distance) P-C4' energy: -78.227 flat angles C4'-P-C4' energy: -85.348 flat angles P-C4'-P energy: -58.043 tors. eta vs tors. theta energy: -110.359 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1321.300426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.300426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.484931 (E_RNA) where: Base-Base interactions energy: -959.860 where: short stacking energy: -386.208 Base-Backbone interact. energy: -1.675 local terms energy: -362.949982 where: bonds (distance) C4'-P energy: -80.909 bonds (distance) P-C4' energy: -61.550 flat angles C4'-P-C4' energy: -73.684 flat angles P-C4'-P energy: -52.403 tors. eta vs tors. theta energy: -94.405 Dist. restrs. and SS energy: 3.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -1300.381346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.381346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.365399 (E_RNA) where: Base-Base interactions energy: -923.126 where: short stacking energy: -378.763 Base-Backbone interact. energy: 1.994 local terms energy: -384.233709 where: bonds (distance) C4'-P energy: -67.349 bonds (distance) P-C4' energy: -80.321 flat angles C4'-P-C4' energy: -76.397 flat angles P-C4'-P energy: -54.747 tors. eta vs tors. theta energy: -105.419 Dist. restrs. and SS energy: 4.984 (S_DIST_RNA) chem. 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: -1287.723277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.723277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.672711 (E_RNA) where: Base-Base interactions energy: -915.530 where: short stacking energy: -367.007 Base-Backbone interact. energy: -2.017 local terms energy: -375.126369 where: bonds (distance) C4'-P energy: -68.437 bonds (distance) P-C4' energy: -71.999 flat angles C4'-P-C4' energy: -80.422 flat angles P-C4'-P energy: -49.182 tors. eta vs tors. theta energy: -105.086 Dist. restrs. and SS energy: 4.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -1187.206678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.206678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.938179 (E_RNA) where: Base-Base interactions energy: -836.361 where: short stacking energy: -333.137 Base-Backbone interact. energy: 0.050 local terms energy: -352.626560 where: bonds (distance) C4'-P energy: -58.314 bonds (distance) P-C4' energy: -79.670 flat angles C4'-P-C4' energy: -78.643 flat angles P-C4'-P energy: -45.196 tors. eta vs tors. theta energy: -90.804 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -1185.243629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.243629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.236646 (E_RNA) where: Base-Base interactions energy: -840.761 where: short stacking energy: -344.787 Base-Backbone interact. energy: 0.270 local terms energy: -346.746374 where: bonds (distance) C4'-P energy: -72.684 bonds (distance) P-C4' energy: -70.319 flat angles C4'-P-C4' energy: -68.610 flat angles P-C4'-P energy: -42.091 tors. eta vs tors. theta energy: -93.042 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -1097.965875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.965875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.714282 (E_RNA) where: Base-Base interactions energy: -765.731 where: short stacking energy: -314.075 Base-Backbone interact. energy: -2.878 local terms energy: -331.104409 where: bonds (distance) C4'-P energy: -75.183 bonds (distance) P-C4' energy: -69.483 flat angles C4'-P-C4' energy: -63.590 flat angles P-C4'-P energy: -50.948 tors. eta vs tors. theta energy: -71.901 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -1057.188004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.188004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.691992 (E_RNA) where: Base-Base interactions energy: -760.598 where: short stacking energy: -303.588 Base-Backbone interact. energy: 0.782 local terms energy: -298.876084 where: bonds (distance) C4'-P energy: -63.562 bonds (distance) P-C4' energy: -65.744 flat angles C4'-P-C4' energy: -46.003 flat angles P-C4'-P energy: -43.711 tors. eta vs tors. theta energy: -79.856 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -1006.120650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.120650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.669935 (E_RNA) where: Base-Base interactions energy: -722.749 where: short stacking energy: -282.249 Base-Backbone interact. energy: 3.040 local terms energy: -289.961454 where: bonds (distance) C4'-P energy: -61.561 bonds (distance) P-C4' energy: -60.347 flat angles C4'-P-C4' energy: -68.405 flat angles P-C4'-P energy: -31.838 tors. eta vs tors. theta energy: -67.812 Dist. restrs. and SS energy: 3.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -876.868645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.868645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.032086 (E_RNA) where: Base-Base interactions energy: -626.394 where: short stacking energy: -248.619 Base-Backbone interact. energy: -2.608 local terms energy: -262.029644 where: bonds (distance) C4'-P energy: -58.259 bonds (distance) P-C4' energy: -53.064 flat angles C4'-P-C4' energy: -53.728 flat angles P-C4'-P energy: -35.946 tors. eta vs tors. theta energy: -61.033 Dist. restrs. and SS energy: 14.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1375.234592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.234592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.255256 (E_RNA) where: Base-Base interactions energy: -996.766 where: short stacking energy: -400.837 Base-Backbone interact. energy: -0.388 local terms energy: -380.101196 where: bonds (distance) C4'-P energy: -76.267 bonds (distance) P-C4' energy: -72.642 flat angles C4'-P-C4' energy: -76.023 flat angles P-C4'-P energy: -52.194 tors. eta vs tors. theta energy: -102.975 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1334.064634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.064634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.256028 (E_RNA) where: Base-Base interactions energy: -951.082 where: short stacking energy: -388.463 Base-Backbone interact. energy: -1.507 local terms energy: -383.667256 where: bonds (distance) C4'-P energy: -80.877 bonds (distance) P-C4' energy: -72.469 flat angles C4'-P-C4' energy: -82.257 flat angles P-C4'-P energy: -48.474 tors. eta vs tors. theta energy: -99.589 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -1295.664020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.664020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.997406 (E_RNA) where: Base-Base interactions energy: -908.060 where: short stacking energy: -366.421 Base-Backbone interact. energy: -1.865 local terms energy: -393.072055 where: bonds (distance) C4'-P energy: -74.753 bonds (distance) P-C4' energy: -67.767 flat angles C4'-P-C4' energy: -90.584 flat angles P-C4'-P energy: -51.332 tors. eta vs tors. theta energy: -108.637 Dist. restrs. and SS energy: 7.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -1273.706681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.706681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.038166 (E_RNA) where: Base-Base interactions energy: -903.402 where: short stacking energy: -376.912 Base-Backbone interact. energy: -2.563 local terms energy: -373.073283 where: bonds (distance) C4'-P energy: -63.918 bonds (distance) P-C4' energy: -72.199 flat angles C4'-P-C4' energy: -83.693 flat angles P-C4'-P energy: -47.764 tors. eta vs tors. theta energy: -105.499 Dist. restrs. and SS energy: 5.331 (S_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: 290 Temperature: 1.100000 Total energy: -1172.042704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.042704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.748632 (E_RNA) where: Base-Base interactions energy: -832.552 where: short stacking energy: -343.833 Base-Backbone interact. energy: 3.472 local terms energy: -343.668870 where: bonds (distance) C4'-P energy: -64.429 bonds (distance) P-C4' energy: -60.031 flat angles C4'-P-C4' energy: -80.457 flat angles P-C4'-P energy: -47.463 tors. eta vs tors. theta energy: -91.289 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -1116.914151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.914151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.706077 (E_RNA) where: Base-Base interactions energy: -810.797 where: short stacking energy: -335.890 Base-Backbone interact. energy: -0.313 local terms energy: -313.595645 where: bonds (distance) C4'-P energy: -56.378 bonds (distance) P-C4' energy: -65.640 flat angles C4'-P-C4' energy: -70.340 flat angles P-C4'-P energy: -40.428 tors. eta vs tors. theta energy: -80.810 Dist. restrs. and SS energy: 7.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -1077.830051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.830051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.188342 (E_RNA) where: Base-Base interactions energy: -775.345 where: short stacking energy: -314.556 Base-Backbone interact. energy: -1.750 local terms energy: -302.093242 where: bonds (distance) C4'-P energy: -61.502 bonds (distance) P-C4' energy: -41.274 flat angles C4'-P-C4' energy: -76.947 flat angles P-C4'-P energy: -34.783 tors. eta vs tors. theta energy: -87.587 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -1040.483838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.483838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.630490 (E_RNA) where: Base-Base interactions energy: -756.344 where: short stacking energy: -297.119 Base-Backbone interact. energy: -1.396 local terms energy: -286.890221 where: bonds (distance) C4'-P energy: -53.840 bonds (distance) P-C4' energy: -58.501 flat angles C4'-P-C4' energy: -70.478 flat angles P-C4'-P energy: -34.721 tors. eta vs tors. theta energy: -69.350 Dist. restrs. and SS energy: 4.147 (S_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: -979.601972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.601972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.168397 (E_RNA) where: Base-Base interactions energy: -717.501 where: short stacking energy: -294.997 Base-Backbone interact. energy: -0.933 local terms energy: -264.734394 where: bonds (distance) C4'-P energy: -53.966 bonds (distance) P-C4' energy: -61.277 flat angles C4'-P-C4' energy: -48.766 flat angles P-C4'-P energy: -34.406 tors. eta vs tors. theta energy: -66.319 Dist. restrs. and SS energy: 3.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -908.346050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.346050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.652741 (E_RNA) where: Base-Base interactions energy: -632.363 where: short stacking energy: -248.453 Base-Backbone interact. energy: 0.074 local terms energy: -286.363820 where: bonds (distance) C4'-P energy: -62.358 bonds (distance) P-C4' energy: -68.882 flat angles C4'-P-C4' energy: -61.551 flat angles P-C4'-P energy: -40.742 tors. eta vs tors. theta energy: -52.830 Dist. restrs. and SS energy: 10.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1383.065291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.065291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.894365 (E_RNA) where: Base-Base interactions energy: -979.190 where: short stacking energy: -411.925 Base-Backbone interact. energy: -0.877 local terms energy: -403.826791 where: bonds (distance) C4'-P energy: -73.853 bonds (distance) P-C4' energy: -86.206 flat angles C4'-P-C4' energy: -75.316 flat angles P-C4'-P energy: -56.762 tors. eta vs tors. theta energy: -111.690 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -1358.539058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.539058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.518091 (E_RNA) where: Base-Base interactions energy: -955.643 where: short stacking energy: -423.260 Base-Backbone interact. energy: -1.682 local terms energy: -405.192957 where: bonds (distance) C4'-P energy: -74.372 bonds (distance) P-C4' energy: -79.213 flat angles C4'-P-C4' energy: -86.450 flat angles P-C4'-P energy: -53.463 tors. eta vs tors. theta energy: -111.695 Dist. restrs. and SS energy: 3.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -1305.795429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.795429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.672916 (E_RNA) where: Base-Base interactions energy: -937.568 where: short stacking energy: -402.134 Base-Backbone interact. energy: -1.411 local terms energy: -369.694202 where: bonds (distance) C4'-P energy: -67.261 bonds (distance) P-C4' energy: -69.053 flat angles C4'-P-C4' energy: -82.525 flat angles P-C4'-P energy: -43.859 tors. eta vs tors. theta energy: -106.997 Dist. restrs. and SS energy: 2.877 (S_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: 291 Temperature: 1.050000 Total energy: -1263.578790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.578790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.106024 (E_RNA) where: Base-Base interactions energy: -892.083 where: short stacking energy: -374.941 Base-Backbone interact. energy: -0.482 local terms energy: -376.540695 where: bonds (distance) C4'-P energy: -57.522 bonds (distance) P-C4' energy: -75.703 flat angles C4'-P-C4' energy: -87.043 flat angles P-C4'-P energy: -52.571 tors. eta vs tors. theta energy: -103.701 Dist. restrs. and SS energy: 5.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -1194.599857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.599857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.696159 (E_RNA) where: Base-Base interactions energy: -836.828 where: short stacking energy: -351.033 Base-Backbone interact. energy: -0.480 local terms energy: -359.387673 where: bonds (distance) C4'-P energy: -70.477 bonds (distance) P-C4' energy: -73.222 flat angles C4'-P-C4' energy: -73.429 flat angles P-C4'-P energy: -46.227 tors. eta vs tors. theta energy: -96.034 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -1135.312059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.312059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.069798 (E_RNA) where: Base-Base interactions energy: -810.183 where: short stacking energy: -333.184 Base-Backbone interact. energy: -1.578 local terms energy: -330.308356 where: bonds (distance) C4'-P energy: -57.529 bonds (distance) P-C4' energy: -71.123 flat angles C4'-P-C4' energy: -83.586 flat angles P-C4'-P energy: -33.516 tors. eta vs tors. theta energy: -84.555 Dist. restrs. and SS energy: 6.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -1125.899820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.899820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.350022 (E_RNA) where: Base-Base interactions energy: -792.993 where: short stacking energy: -340.347 Base-Backbone interact. energy: -1.387 local terms energy: -334.969762 where: bonds (distance) C4'-P energy: -54.351 bonds (distance) P-C4' energy: -74.115 flat angles C4'-P-C4' energy: -74.702 flat angles P-C4'-P energy: -42.454 tors. eta vs tors. theta energy: -89.348 Dist. restrs. and SS energy: 3.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -1045.341829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.341829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.644733 (E_RNA) where: Base-Base interactions energy: -758.612 where: short stacking energy: -299.500 Base-Backbone interact. energy: -1.189 local terms energy: -294.843127 where: bonds (distance) C4'-P energy: -51.172 bonds (distance) P-C4' energy: -63.062 flat angles C4'-P-C4' energy: -73.903 flat angles P-C4'-P energy: -30.688 tors. eta vs tors. theta energy: -76.018 Dist. restrs. and SS energy: 9.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -992.734116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.734116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.180823 (E_RNA) where: Base-Base interactions energy: -705.821 where: short stacking energy: -288.083 Base-Backbone interact. energy: -1.946 local terms energy: -288.414308 where: bonds (distance) C4'-P energy: -51.692 bonds (distance) P-C4' energy: -55.860 flat angles C4'-P-C4' energy: -71.516 flat angles P-C4'-P energy: -42.601 tors. eta vs tors. theta energy: -66.746 Dist. restrs. and SS energy: 3.447 (S_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: 291 Temperature: 1.350000 Total energy: -919.123838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.123838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.935410 (E_RNA) where: Base-Base interactions energy: -642.898 where: short stacking energy: -255.776 Base-Backbone interact. energy: -1.939 local terms energy: -283.098060 where: bonds (distance) C4'-P energy: -57.629 bonds (distance) P-C4' energy: -67.467 flat angles C4'-P-C4' energy: -61.807 flat angles P-C4'-P energy: -40.214 tors. eta vs tors. theta energy: -55.982 Dist. restrs. and SS energy: 8.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1387.325261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.325261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.249530 (E_RNA) where: Base-Base interactions energy: -986.168 where: short stacking energy: -401.848 Base-Backbone interact. energy: -1.396 local terms energy: -400.685387 where: bonds (distance) C4'-P energy: -63.534 bonds (distance) P-C4' energy: -79.756 flat angles C4'-P-C4' energy: -83.918 flat angles P-C4'-P energy: -63.271 tors. eta vs tors. theta energy: -110.207 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -1327.015243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.015243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.474698 (E_RNA) where: Base-Base interactions energy: -950.755 where: short stacking energy: -393.882 Base-Backbone interact. energy: -2.798 local terms energy: -375.921589 where: bonds (distance) C4'-P energy: -71.208 bonds (distance) P-C4' energy: -71.708 flat angles C4'-P-C4' energy: -75.676 flat angles P-C4'-P energy: -45.044 tors. eta vs tors. theta energy: -112.287 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -1308.608380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.608380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.727625 (E_RNA) where: Base-Base interactions energy: -934.594 where: short stacking energy: -366.105 Base-Backbone interact. energy: -3.198 local terms energy: -374.936056 where: bonds (distance) C4'-P energy: -63.793 bonds (distance) P-C4' energy: -70.710 flat angles C4'-P-C4' energy: -80.758 flat angles P-C4'-P energy: -57.730 tors. eta vs tors. theta energy: -101.945 Dist. restrs. and SS energy: 4.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -1251.306734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.306734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.638775 (E_RNA) where: Base-Base interactions energy: -888.884 where: short stacking energy: -363.682 Base-Backbone interact. energy: -0.192 local terms energy: -369.562721 where: bonds (distance) C4'-P energy: -60.550 bonds (distance) P-C4' energy: -77.639 flat angles C4'-P-C4' energy: -79.821 flat angles P-C4'-P energy: -46.095 tors. eta vs tors. theta energy: -105.458 Dist. restrs. and SS energy: 7.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -1224.557830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.557830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.097944 (E_RNA) where: Base-Base interactions energy: -869.132 where: short stacking energy: -363.668 Base-Backbone interact. energy: -2.431 local terms energy: -355.535195 where: bonds (distance) C4'-P energy: -58.269 bonds (distance) P-C4' energy: -71.026 flat angles C4'-P-C4' energy: -78.973 flat angles P-C4'-P energy: -53.812 tors. eta vs tors. theta energy: -93.455 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -1093.643443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.643443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.684861 (E_RNA) where: Base-Base interactions energy: -757.095 where: short stacking energy: -315.636 Base-Backbone interact. energy: -0.298 local terms energy: -339.291980 where: bonds (distance) C4'-P energy: -71.849 bonds (distance) P-C4' energy: -70.039 flat angles C4'-P-C4' energy: -75.721 flat angles P-C4'-P energy: -49.544 tors. eta vs tors. theta energy: -72.138 Dist. restrs. and SS energy: 3.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -1095.681935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.681935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.472544 (E_RNA) where: Base-Base interactions energy: -779.599 where: short stacking energy: -321.503 Base-Backbone interact. energy: 1.915 local terms energy: -319.788572 where: bonds (distance) C4'-P energy: -65.061 bonds (distance) P-C4' energy: -51.405 flat angles C4'-P-C4' energy: -73.284 flat angles P-C4'-P energy: -50.289 tors. eta vs tors. theta energy: -79.749 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -1038.690410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.690410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.991279 (E_RNA) where: Base-Base interactions energy: -737.339 where: short stacking energy: -301.155 Base-Backbone interact. energy: -2.203 local terms energy: -305.448708 where: bonds (distance) C4'-P energy: -50.946 bonds (distance) P-C4' energy: -54.335 flat angles C4'-P-C4' energy: -71.442 flat angles P-C4'-P energy: -53.817 tors. eta vs tors. theta energy: -74.910 Dist. restrs. and SS energy: 6.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -1002.093317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.093317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.410687 (E_RNA) where: Base-Base interactions energy: -712.903 where: short stacking energy: -291.912 Base-Backbone interact. energy: -1.058 local terms energy: -294.450096 where: bonds (distance) C4'-P energy: -56.976 bonds (distance) P-C4' energy: -58.868 flat angles C4'-P-C4' energy: -70.941 flat angles P-C4'-P energy: -35.012 tors. eta vs tors. theta energy: -72.652 Dist. restrs. and SS energy: 6.317 (S_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: -947.550719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.550719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.301460 (E_RNA) where: Base-Base interactions energy: -669.678 where: short stacking energy: -264.827 Base-Backbone interact. energy: 1.295 local terms energy: -281.918281 where: bonds (distance) C4'-P energy: -49.276 bonds (distance) P-C4' energy: -53.401 flat angles C4'-P-C4' energy: -75.674 flat angles P-C4'-P energy: -45.816 tors. eta vs tors. theta energy: -57.752 Dist. restrs. and SS energy: 2.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1383.802664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.802664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.872710 (E_RNA) where: Base-Base interactions energy: -975.782 where: short stacking energy: -398.443 Base-Backbone interact. energy: 1.542 local terms energy: -410.632080 where: bonds (distance) C4'-P energy: -67.185 bonds (distance) P-C4' energy: -81.583 flat angles C4'-P-C4' energy: -92.518 flat angles P-C4'-P energy: -57.965 tors. eta vs tors. theta energy: -111.381 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -1307.533047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.533047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.497057 (E_RNA) where: Base-Base interactions energy: -931.077 where: short stacking energy: -382.797 Base-Backbone interact. energy: -0.459 local terms energy: -378.960926 where: bonds (distance) C4'-P energy: -71.302 bonds (distance) P-C4' energy: -76.791 flat angles C4'-P-C4' energy: -81.016 flat angles P-C4'-P energy: -48.811 tors. eta vs tors. theta energy: -101.041 Dist. restrs. and SS energy: 2.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -1300.328985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.328985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.303786 (E_RNA) where: Base-Base interactions energy: -918.496 where: short stacking energy: -363.992 Base-Backbone interact. energy: -1.235 local terms energy: -383.571963 where: bonds (distance) C4'-P energy: -70.024 bonds (distance) P-C4' energy: -78.890 flat angles C4'-P-C4' energy: -79.941 flat angles P-C4'-P energy: -56.220 tors. eta vs tors. theta energy: -98.497 Dist. restrs. and SS energy: 2.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -1259.325033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.325033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.038218 (E_RNA) where: Base-Base interactions energy: -900.581 where: short stacking energy: -375.271 Base-Backbone interact. energy: -1.766 local terms energy: -359.690741 where: bonds (distance) C4'-P energy: -69.404 bonds (distance) P-C4' energy: -58.292 flat angles C4'-P-C4' energy: -85.191 flat angles P-C4'-P energy: -51.054 tors. eta vs tors. theta energy: -95.749 Dist. restrs. and SS energy: 2.713 (S_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: 293 Temperature: 1.100000 Total energy: -1214.885710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.885710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.558308 (E_RNA) where: Base-Base interactions energy: -866.858 where: short stacking energy: -340.354 Base-Backbone interact. energy: -1.121 local terms energy: -349.578467 where: bonds (distance) C4'-P energy: -70.100 bonds (distance) P-C4' energy: -66.480 flat angles C4'-P-C4' energy: -74.863 flat angles P-C4'-P energy: -52.595 tors. eta vs tors. theta energy: -85.541 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -1105.112045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.112045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.320406 (E_RNA) where: Base-Base interactions energy: -774.893 where: short stacking energy: -328.063 Base-Backbone interact. energy: -0.774 local terms energy: -331.653053 where: bonds (distance) C4'-P energy: -55.656 bonds (distance) P-C4' energy: -61.585 flat angles C4'-P-C4' energy: -81.448 flat angles P-C4'-P energy: -52.258 tors. eta vs tors. theta energy: -80.706 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -1083.117940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.117940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.208794 (E_RNA) where: Base-Base interactions energy: -778.996 where: short stacking energy: -317.041 Base-Backbone interact. energy: -1.508 local terms energy: -309.705543 where: bonds (distance) C4'-P energy: -39.536 bonds (distance) P-C4' energy: -70.722 flat angles C4'-P-C4' energy: -73.426 flat angles P-C4'-P energy: -45.466 tors. eta vs tors. theta energy: -80.555 Dist. restrs. and SS energy: 7.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -993.746807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.746807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.845143 (E_RNA) where: Base-Base interactions energy: -712.921 where: short stacking energy: -280.206 Base-Backbone interact. energy: -2.489 local terms energy: -291.435890 where: bonds (distance) C4'-P energy: -64.074 bonds (distance) P-C4' energy: -47.889 flat angles C4'-P-C4' energy: -63.179 flat angles P-C4'-P energy: -44.810 tors. eta vs tors. theta energy: -71.484 Dist. restrs. and SS energy: 13.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -1014.131315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.131315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.372266 (E_RNA) where: Base-Base interactions energy: -697.656 where: short stacking energy: -288.613 Base-Backbone interact. energy: -1.143 local terms energy: -317.573957 where: bonds (distance) C4'-P energy: -67.157 bonds (distance) P-C4' energy: -51.966 flat angles C4'-P-C4' energy: -65.373 flat angles P-C4'-P energy: -53.665 tors. eta vs tors. theta energy: -79.413 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -971.734350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.734350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.149095 (E_RNA) where: Base-Base interactions energy: -686.554 where: short stacking energy: -277.107 Base-Backbone interact. energy: -1.322 local terms energy: -288.273055 where: bonds (distance) C4'-P energy: -59.053 bonds (distance) P-C4' energy: -54.102 flat angles C4'-P-C4' energy: -73.350 flat angles P-C4'-P energy: -32.932 tors. eta vs tors. theta energy: -68.836 Dist. restrs. and SS energy: 4.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1377.057846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.057846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.096131 (E_RNA) where: Base-Base interactions energy: -966.370 where: short stacking energy: -412.719 Base-Backbone interact. energy: -0.114 local terms energy: -412.612848 where: bonds (distance) C4'-P energy: -75.306 bonds (distance) P-C4' energy: -87.434 flat angles C4'-P-C4' energy: -83.191 flat angles P-C4'-P energy: -56.171 tors. eta vs tors. theta energy: -110.510 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1316.187918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.187918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.446781 (E_RNA) where: Base-Base interactions energy: -915.667 where: short stacking energy: -370.870 Base-Backbone interact. energy: -0.728 local terms energy: -403.052305 where: bonds (distance) C4'-P energy: -78.471 bonds (distance) P-C4' energy: -77.337 flat angles C4'-P-C4' energy: -85.479 flat angles P-C4'-P energy: -56.832 tors. eta vs tors. theta energy: -104.932 Dist. restrs. and SS energy: 3.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -1296.515503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.515503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.603578 (E_RNA) where: Base-Base interactions energy: -910.074 where: short stacking energy: -377.833 Base-Backbone interact. energy: -0.532 local terms energy: -389.996786 where: bonds (distance) C4'-P energy: -76.248 bonds (distance) P-C4' energy: -76.068 flat angles C4'-P-C4' energy: -82.153 flat angles P-C4'-P energy: -51.006 tors. eta vs tors. theta energy: -104.522 Dist. restrs. and SS energy: 4.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -1261.018525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.018525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.600280 (E_RNA) where: Base-Base interactions energy: -901.313 where: short stacking energy: -362.372 Base-Backbone interact. energy: 0.175 local terms energy: -363.462324 where: bonds (distance) C4'-P energy: -65.585 bonds (distance) P-C4' energy: -70.559 flat angles C4'-P-C4' energy: -84.813 flat angles P-C4'-P energy: -43.130 tors. eta vs tors. theta energy: -99.375 Dist. restrs. and SS energy: 3.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -1238.008339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.008339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.753139 (E_RNA) where: Base-Base interactions energy: -873.904 where: short stacking energy: -365.021 Base-Backbone interact. energy: -0.650 local terms energy: -366.198492 where: bonds (distance) C4'-P energy: -81.582 bonds (distance) P-C4' energy: -79.561 flat angles C4'-P-C4' energy: -67.368 flat angles P-C4'-P energy: -47.998 tors. eta vs tors. theta energy: -89.689 Dist. restrs. and SS energy: 2.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -1161.471136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.471136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.385108 (E_RNA) where: Base-Base interactions energy: -815.968 where: short stacking energy: -329.263 Base-Backbone interact. energy: -2.458 local terms energy: -343.959320 where: bonds (distance) C4'-P energy: -74.961 bonds (distance) P-C4' energy: -60.548 flat angles C4'-P-C4' energy: -69.580 flat angles P-C4'-P energy: -50.853 tors. eta vs tors. theta energy: -88.017 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -1074.889922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.889922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.545773 (E_RNA) where: Base-Base interactions energy: -761.035 where: short stacking energy: -324.116 Base-Backbone interact. energy: 0.766 local terms energy: -319.277117 where: bonds (distance) C4'-P energy: -51.567 bonds (distance) P-C4' energy: -64.311 flat angles C4'-P-C4' energy: -70.301 flat angles P-C4'-P energy: -46.012 tors. eta vs tors. theta energy: -87.086 Dist. restrs. and SS energy: 4.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -1042.746562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.746562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.199684 (E_RNA) where: Base-Base interactions energy: -719.378 where: short stacking energy: -290.410 Base-Backbone interact. energy: -1.470 local terms energy: -324.352022 where: bonds (distance) C4'-P energy: -66.438 bonds (distance) P-C4' energy: -67.225 flat angles C4'-P-C4' energy: -75.508 flat angles P-C4'-P energy: -46.594 tors. eta vs tors. theta energy: -68.587 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -1040.987017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.987017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.688436 (E_RNA) where: Base-Base interactions energy: -745.206 where: short stacking energy: -301.393 Base-Backbone interact. energy: 1.332 local terms energy: -302.813985 where: bonds (distance) C4'-P energy: -50.996 bonds (distance) P-C4' energy: -71.379 flat angles C4'-P-C4' energy: -68.075 flat angles P-C4'-P energy: -41.546 tors. eta vs tors. theta energy: -70.818 Dist. restrs. and SS energy: 5.701 (S_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: 294 Temperature: 1.350000 Total energy: -926.173468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.173468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.859448 (E_RNA) where: Base-Base interactions energy: -653.548 where: short stacking energy: -258.027 Base-Backbone interact. energy: 0.409 local terms energy: -278.720551 where: bonds (distance) C4'-P energy: -54.850 bonds (distance) P-C4' energy: -60.206 flat angles C4'-P-C4' energy: -60.304 flat angles P-C4'-P energy: -33.044 tors. eta vs tors. theta energy: -70.316 Dist. restrs. and SS energy: 5.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1364.774637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.774637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.906269 (E_RNA) where: Base-Base interactions energy: -964.112 where: short stacking energy: -405.345 Base-Backbone interact. energy: -2.428 local terms energy: -400.366028 where: bonds (distance) C4'-P energy: -77.268 bonds (distance) P-C4' energy: -76.654 flat angles C4'-P-C4' energy: -84.707 flat angles P-C4'-P energy: -52.657 tors. eta vs tors. theta energy: -109.080 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -1325.228920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.228920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.891252 (E_RNA) where: Base-Base interactions energy: -942.011 where: short stacking energy: -374.528 Base-Backbone interact. energy: 0.061 local terms energy: -385.941009 where: bonds (distance) C4'-P energy: -70.449 bonds (distance) P-C4' energy: -80.448 flat angles C4'-P-C4' energy: -84.030 flat angles P-C4'-P energy: -45.223 tors. eta vs tors. theta energy: -105.790 Dist. restrs. and SS energy: 2.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -1303.531902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.531902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.331720 (E_RNA) where: Base-Base interactions energy: -925.495 where: short stacking energy: -383.275 Base-Backbone interact. energy: -2.558 local terms energy: -380.278455 where: bonds (distance) C4'-P energy: -66.928 bonds (distance) P-C4' energy: -66.464 flat angles C4'-P-C4' energy: -82.786 flat angles P-C4'-P energy: -56.910 tors. eta vs tors. theta energy: -107.189 Dist. restrs. and SS energy: 4.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -1228.528260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.528260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.816394 (E_RNA) where: Base-Base interactions energy: -866.482 where: short stacking energy: -352.014 Base-Backbone interact. energy: -2.953 local terms energy: -362.381614 where: bonds (distance) C4'-P energy: -65.492 bonds (distance) P-C4' energy: -76.300 flat angles C4'-P-C4' energy: -77.671 flat angles P-C4'-P energy: -49.895 tors. eta vs tors. theta energy: -93.024 Dist. restrs. and SS energy: 3.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -1230.919185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.919185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.644378 (E_RNA) where: Base-Base interactions energy: -865.920 where: short stacking energy: -356.646 Base-Backbone interact. energy: -1.133 local terms energy: -366.591100 where: bonds (distance) C4'-P energy: -74.219 bonds (distance) P-C4' energy: -76.760 flat angles C4'-P-C4' energy: -82.841 flat angles P-C4'-P energy: -45.863 tors. eta vs tors. theta energy: -86.908 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -1151.073875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.073875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.668819 (E_RNA) where: Base-Base interactions energy: -822.143 where: short stacking energy: -338.043 Base-Backbone interact. energy: -0.835 local terms energy: -329.691051 where: bonds (distance) C4'-P energy: -53.288 bonds (distance) P-C4' energy: -67.342 flat angles C4'-P-C4' energy: -79.851 flat angles P-C4'-P energy: -44.298 tors. eta vs tors. theta energy: -84.912 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -1079.733184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.733184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.787515 (E_RNA) where: Base-Base interactions energy: -764.247 where: short stacking energy: -299.971 Base-Backbone interact. energy: -0.941 local terms energy: -320.599796 where: bonds (distance) C4'-P energy: -62.012 bonds (distance) P-C4' energy: -72.791 flat angles C4'-P-C4' energy: -69.766 flat angles P-C4'-P energy: -40.951 tors. eta vs tors. theta energy: -75.080 Dist. restrs. and SS energy: 6.054 (S_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: 295 Temperature: 1.250000 Total energy: -1065.811476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.811476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.127431 (E_RNA) where: Base-Base interactions energy: -758.285 where: short stacking energy: -278.970 Base-Backbone interact. energy: -2.872 local terms energy: -306.970235 where: bonds (distance) C4'-P energy: -63.064 bonds (distance) P-C4' energy: -67.267 flat angles C4'-P-C4' energy: -60.079 flat angles P-C4'-P energy: -40.754 tors. eta vs tors. theta energy: -75.806 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -1004.964603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.964603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.256235 (E_RNA) where: Base-Base interactions energy: -717.913 where: short stacking energy: -290.904 Base-Backbone interact. energy: -0.642 local terms energy: -290.701747 where: bonds (distance) C4'-P energy: -56.779 bonds (distance) P-C4' energy: -76.663 flat angles C4'-P-C4' energy: -57.055 flat angles P-C4'-P energy: -29.094 tors. eta vs tors. theta energy: -71.111 Dist. restrs. and SS energy: 4.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -938.055382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.055382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.749884 (E_RNA) where: Base-Base interactions energy: -666.718 where: short stacking energy: -269.446 Base-Backbone interact. energy: -0.671 local terms energy: -274.360697 where: bonds (distance) C4'-P energy: -45.151 bonds (distance) P-C4' energy: -58.543 flat angles C4'-P-C4' energy: -68.550 flat angles P-C4'-P energy: -40.652 tors. eta vs tors. theta energy: -61.466 Dist. restrs. and SS energy: 3.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1377.793751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.793751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.399182 (E_RNA) where: Base-Base interactions energy: -979.581 where: short stacking energy: -404.939 Base-Backbone interact. energy: -1.212 local terms energy: -398.606348 where: bonds (distance) C4'-P energy: -73.590 bonds (distance) P-C4' energy: -74.269 flat angles C4'-P-C4' energy: -81.070 flat angles P-C4'-P energy: -51.828 tors. eta vs tors. theta energy: -117.850 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1334.695522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.695522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.761461 (E_RNA) where: Base-Base interactions energy: -941.328 where: short stacking energy: -396.416 Base-Backbone interact. energy: -0.626 local terms energy: -395.807545 where: bonds (distance) C4'-P energy: -72.023 bonds (distance) P-C4' energy: -82.859 flat angles C4'-P-C4' energy: -85.261 flat angles P-C4'-P energy: -52.059 tors. eta vs tors. theta energy: -103.606 Dist. restrs. and SS energy: 3.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -1291.850380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.850380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.067996 (E_RNA) where: Base-Base interactions energy: -900.102 where: short stacking energy: -368.568 Base-Backbone interact. energy: -4.136 local terms energy: -394.830044 where: bonds (distance) C4'-P energy: -74.646 bonds (distance) P-C4' energy: -75.505 flat angles C4'-P-C4' energy: -82.926 flat angles P-C4'-P energy: -59.500 tors. eta vs tors. theta energy: -102.253 Dist. restrs. and SS energy: 7.218 (S_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: 296 Temperature: 1.050000 Total energy: -1232.225863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.225863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.512763 (E_RNA) where: Base-Base interactions energy: -879.866 where: short stacking energy: -368.913 Base-Backbone interact. energy: 0.510 local terms energy: -356.157395 where: bonds (distance) C4'-P energy: -60.701 bonds (distance) P-C4' energy: -71.475 flat angles C4'-P-C4' energy: -70.230 flat angles P-C4'-P energy: -57.611 tors. eta vs tors. theta energy: -96.141 Dist. restrs. and SS energy: 3.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -1247.400975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.400975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.939833 (E_RNA) where: Base-Base interactions energy: -890.678 where: short stacking energy: -365.035 Base-Backbone interact. energy: -0.727 local terms energy: -358.534700 where: bonds (distance) C4'-P energy: -61.308 bonds (distance) P-C4' energy: -64.209 flat angles C4'-P-C4' energy: -79.285 flat angles P-C4'-P energy: -49.610 tors. eta vs tors. theta energy: -104.123 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -1133.677694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.677694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.668253 (E_RNA) where: Base-Base interactions energy: -791.143 where: short stacking energy: -311.200 Base-Backbone interact. energy: -2.219 local terms energy: -342.306362 where: bonds (distance) C4'-P energy: -74.053 bonds (distance) P-C4' energy: -67.208 flat angles C4'-P-C4' energy: -74.054 flat angles P-C4'-P energy: -40.104 tors. eta vs tors. theta energy: -86.889 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -1076.906702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.906702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.237759 (E_RNA) where: Base-Base interactions energy: -751.235 where: short stacking energy: -293.083 Base-Backbone interact. energy: -1.926 local terms energy: -326.077538 where: bonds (distance) C4'-P energy: -55.237 bonds (distance) P-C4' energy: -78.484 flat angles C4'-P-C4' energy: -66.732 flat angles P-C4'-P energy: -43.650 tors. eta vs tors. theta energy: -81.973 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -1056.522503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.522503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.472097 (E_RNA) where: Base-Base interactions energy: -758.856 where: short stacking energy: -293.576 Base-Backbone interact. energy: -0.126 local terms energy: -301.489730 where: bonds (distance) C4'-P energy: -68.487 bonds (distance) P-C4' energy: -56.830 flat angles C4'-P-C4' energy: -70.147 flat angles P-C4'-P energy: -42.149 tors. eta vs tors. theta energy: -63.877 Dist. restrs. and SS energy: 3.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -1003.093660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.093660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.017392 (E_RNA) where: Base-Base interactions energy: -680.379 where: short stacking energy: -282.520 Base-Backbone interact. energy: -1.264 local terms energy: -323.374142 where: bonds (distance) C4'-P energy: -68.752 bonds (distance) P-C4' energy: -70.764 flat angles C4'-P-C4' energy: -66.751 flat angles P-C4'-P energy: -46.738 tors. eta vs tors. theta energy: -70.369 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -955.409710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.409710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.629005 (E_RNA) where: Base-Base interactions energy: -678.573 where: short stacking energy: -276.728 Base-Backbone interact. energy: -2.255 local terms energy: -279.801267 where: bonds (distance) C4'-P energy: -51.019 bonds (distance) P-C4' energy: -58.023 flat angles C4'-P-C4' energy: -62.654 flat angles P-C4'-P energy: -42.295 tors. eta vs tors. theta energy: -65.810 Dist. restrs. and SS energy: 5.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1374.306671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.306671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.317663 (E_RNA) where: Base-Base interactions energy: -967.664 where: short stacking energy: -396.705 Base-Backbone interact. energy: -2.062 local terms energy: -405.591471 where: bonds (distance) C4'-P energy: -70.877 bonds (distance) P-C4' energy: -78.286 flat angles C4'-P-C4' energy: -85.517 flat angles P-C4'-P energy: -54.724 tors. eta vs tors. theta energy: -116.187 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1328.807272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.807272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.198821 (E_RNA) where: Base-Base interactions energy: -940.853 where: short stacking energy: -401.575 Base-Backbone interact. energy: -1.372 local terms energy: -389.973069 where: bonds (distance) C4'-P energy: -67.164 bonds (distance) P-C4' energy: -63.781 flat angles C4'-P-C4' energy: -88.111 flat angles P-C4'-P energy: -58.590 tors. eta vs tors. theta energy: -112.327 Dist. restrs. and SS energy: 3.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -1278.295218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.295218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.322327 (E_RNA) where: Base-Base interactions energy: -910.171 where: short stacking energy: -361.021 Base-Backbone interact. energy: -3.500 local terms energy: -367.651714 where: bonds (distance) C4'-P energy: -75.795 bonds (distance) P-C4' energy: -68.204 flat angles C4'-P-C4' energy: -76.963 flat angles P-C4'-P energy: -54.351 tors. eta vs tors. theta energy: -92.339 Dist. restrs. and SS energy: 3.027 (S_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: 297 Temperature: 1.050000 Total energy: -1247.523358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.523358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.232171 (E_RNA) where: Base-Base interactions energy: -891.073 where: short stacking energy: -371.392 Base-Backbone interact. energy: -0.793 local terms energy: -359.366020 where: bonds (distance) C4'-P energy: -66.175 bonds (distance) P-C4' energy: -61.924 flat angles C4'-P-C4' energy: -75.149 flat angles P-C4'-P energy: -59.708 tors. eta vs tors. theta energy: -96.409 Dist. restrs. and SS energy: 3.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -1209.431060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.431060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.319427 (E_RNA) where: Base-Base interactions energy: -851.835 where: short stacking energy: -354.760 Base-Backbone interact. energy: -2.233 local terms energy: -358.250550 where: bonds (distance) C4'-P energy: -71.187 bonds (distance) P-C4' energy: -68.812 flat angles C4'-P-C4' energy: -78.075 flat angles P-C4'-P energy: -50.944 tors. eta vs tors. theta energy: -89.233 Dist. restrs. and SS energy: 2.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -1127.992440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.992440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.174262 (E_RNA) where: Base-Base interactions energy: -796.627 where: short stacking energy: -324.820 Base-Backbone interact. energy: -1.232 local terms energy: -331.315493 where: bonds (distance) C4'-P energy: -63.739 bonds (distance) P-C4' energy: -73.462 flat angles C4'-P-C4' energy: -69.733 flat angles P-C4'-P energy: -44.381 tors. eta vs tors. theta energy: -80.001 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -1098.078611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.078611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.927600 (E_RNA) where: Base-Base interactions energy: -770.671 where: short stacking energy: -305.633 Base-Backbone interact. energy: -0.683 local terms energy: -327.573671 where: bonds (distance) C4'-P energy: -65.019 bonds (distance) P-C4' energy: -74.787 flat angles C4'-P-C4' energy: -72.129 flat angles P-C4'-P energy: -41.012 tors. eta vs tors. theta energy: -74.626 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -1076.458183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.458183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.604791 (E_RNA) where: Base-Base interactions energy: -776.557 where: short stacking energy: -319.515 Base-Backbone interact. energy: -0.203 local terms energy: -301.845008 where: bonds (distance) C4'-P energy: -60.563 bonds (distance) P-C4' energy: -59.688 flat angles C4'-P-C4' energy: -67.275 flat angles P-C4'-P energy: -34.062 tors. eta vs tors. theta energy: -80.257 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -999.899659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.899659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.190159 (E_RNA) where: Base-Base interactions energy: -698.988 where: short stacking energy: -300.791 Base-Backbone interact. energy: -1.103 local terms energy: -306.099246 where: bonds (distance) C4'-P energy: -56.938 bonds (distance) P-C4' energy: -61.532 flat angles C4'-P-C4' energy: -63.945 flat angles P-C4'-P energy: -47.212 tors. eta vs tors. theta energy: -76.472 Dist. restrs. and SS energy: 6.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -961.662059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.662059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.320263 (E_RNA) where: Base-Base interactions energy: -701.745 where: short stacking energy: -276.134 Base-Backbone interact. energy: 0.853 local terms energy: -264.428066 where: bonds (distance) C4'-P energy: -42.592 bonds (distance) P-C4' energy: -55.514 flat angles C4'-P-C4' energy: -65.014 flat angles P-C4'-P energy: -44.028 tors. eta vs tors. theta energy: -57.280 Dist. restrs. and SS energy: 3.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1375.125301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.125301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.053810 (E_RNA) where: Base-Base interactions energy: -972.218 where: short stacking energy: -408.362 Base-Backbone interact. energy: -1.713 local terms energy: -402.123087 where: bonds (distance) C4'-P energy: -68.691 bonds (distance) P-C4' energy: -75.442 flat angles C4'-P-C4' energy: -90.851 flat angles P-C4'-P energy: -56.756 tors. eta vs tors. theta energy: -110.383 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1335.616319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.616319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.904833 (E_RNA) where: Base-Base interactions energy: -936.927 where: short stacking energy: -397.015 Base-Backbone interact. energy: -1.283 local terms energy: -400.694126 where: bonds (distance) C4'-P energy: -73.502 bonds (distance) P-C4' energy: -79.798 flat angles C4'-P-C4' energy: -84.072 flat angles P-C4'-P energy: -55.658 tors. eta vs tors. theta energy: -107.665 Dist. restrs. and SS energy: 3.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -1292.837914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.837914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.649835 (E_RNA) where: Base-Base interactions energy: -904.346 where: short stacking energy: -358.573 Base-Backbone interact. energy: -2.249 local terms energy: -391.055001 where: bonds (distance) C4'-P energy: -72.951 bonds (distance) P-C4' energy: -74.849 flat angles C4'-P-C4' energy: -77.211 flat angles P-C4'-P energy: -64.240 tors. eta vs tors. theta energy: -101.804 Dist. restrs. and SS energy: 4.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -1257.636658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.636658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.500785 (E_RNA) where: Base-Base interactions energy: -887.154 where: short stacking energy: -358.584 Base-Backbone interact. energy: 0.322 local terms energy: -372.669122 where: bonds (distance) C4'-P energy: -77.286 bonds (distance) P-C4' energy: -65.474 flat angles C4'-P-C4' energy: -75.103 flat angles P-C4'-P energy: -60.954 tors. eta vs tors. theta energy: -93.852 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -1211.236872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.236872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.989511 (E_RNA) where: Base-Base interactions energy: -827.119 where: short stacking energy: -343.164 Base-Backbone interact. energy: -1.639 local terms energy: -387.231458 where: bonds (distance) C4'-P energy: -75.707 bonds (distance) P-C4' energy: -81.235 flat angles C4'-P-C4' energy: -81.903 flat angles P-C4'-P energy: -52.810 tors. eta vs tors. theta energy: -95.575 Dist. restrs. and SS energy: 4.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -1104.615296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.615296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.139901 (E_RNA) where: Base-Base interactions energy: -767.088 where: short stacking energy: -314.908 Base-Backbone interact. energy: 1.867 local terms energy: -342.919186 where: bonds (distance) C4'-P energy: -59.229 bonds (distance) P-C4' energy: -75.436 flat angles C4'-P-C4' energy: -76.234 flat angles P-C4'-P energy: -50.283 tors. eta vs tors. theta energy: -81.737 Dist. restrs. and SS energy: 3.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -1091.756489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.756489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.218366 (E_RNA) where: Base-Base interactions energy: -786.140 where: short stacking energy: -311.351 Base-Backbone interact. energy: 1.393 local terms energy: -308.471018 where: bonds (distance) C4'-P energy: -51.791 bonds (distance) P-C4' energy: -69.233 flat angles C4'-P-C4' energy: -71.542 flat angles P-C4'-P energy: -35.035 tors. eta vs tors. theta energy: -80.870 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -1095.839727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.839727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.354058 (E_RNA) where: Base-Base interactions energy: -768.459 where: short stacking energy: -298.857 Base-Backbone interact. energy: -1.933 local terms energy: -327.961797 where: bonds (distance) C4'-P energy: -66.999 bonds (distance) P-C4' energy: -67.976 flat angles C4'-P-C4' energy: -66.135 flat angles P-C4'-P energy: -47.584 tors. eta vs tors. theta energy: -79.268 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -1004.506426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.506426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.221024 (E_RNA) where: Base-Base interactions energy: -715.859 where: short stacking energy: -299.342 Base-Backbone interact. energy: -0.216 local terms energy: -293.145975 where: bonds (distance) C4'-P energy: -64.513 bonds (distance) P-C4' energy: -59.976 flat angles C4'-P-C4' energy: -63.496 flat angles P-C4'-P energy: -38.701 tors. eta vs tors. theta energy: -66.460 Dist. restrs. and SS energy: 4.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -950.795022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.795022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.112485 (E_RNA) where: Base-Base interactions energy: -654.032 where: short stacking energy: -272.859 Base-Backbone interact. energy: -2.370 local terms energy: -304.709774 where: bonds (distance) C4'-P energy: -62.672 bonds (distance) P-C4' energy: -60.027 flat angles C4'-P-C4' energy: -68.020 flat angles P-C4'-P energy: -51.195 tors. eta vs tors. theta energy: -62.795 Dist. restrs. and SS energy: 10.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1377.486066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.486066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.004489 (E_RNA) where: Base-Base interactions energy: -971.644 where: short stacking energy: -399.521 Base-Backbone interact. energy: -2.370 local terms energy: -404.990767 where: bonds (distance) C4'-P energy: -72.664 bonds (distance) P-C4' energy: -78.927 flat angles C4'-P-C4' energy: -84.520 flat angles P-C4'-P energy: -52.112 tors. eta vs tors. theta energy: -116.768 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1335.431646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.431646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.589107 (E_RNA) where: Base-Base interactions energy: -935.737 where: short stacking energy: -399.240 Base-Backbone interact. energy: -0.444 local terms energy: -403.407485 where: bonds (distance) C4'-P energy: -74.889 bonds (distance) P-C4' energy: -63.752 flat angles C4'-P-C4' energy: -87.146 flat angles P-C4'-P energy: -65.070 tors. eta vs tors. theta energy: -112.549 Dist. restrs. and SS energy: 4.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -1291.554306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.554306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.720591 (E_RNA) where: Base-Base interactions energy: -923.277 where: short stacking energy: -378.916 Base-Backbone interact. energy: -0.963 local terms energy: -370.480166 where: bonds (distance) C4'-P energy: -75.743 bonds (distance) P-C4' energy: -60.698 flat angles C4'-P-C4' energy: -80.550 flat angles P-C4'-P energy: -49.062 tors. eta vs tors. theta energy: -104.427 Dist. restrs. and SS energy: 3.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -1243.997452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.997452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.835291 (E_RNA) where: Base-Base interactions energy: -890.723 where: short stacking energy: -364.193 Base-Backbone interact. energy: -2.313 local terms energy: -352.799338 where: bonds (distance) C4'-P energy: -73.554 bonds (distance) P-C4' energy: -61.601 flat angles C4'-P-C4' energy: -80.583 flat angles P-C4'-P energy: -42.331 tors. eta vs tors. theta energy: -94.731 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -1184.108790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.108790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.319049 (E_RNA) where: Base-Base interactions energy: -834.290 where: short stacking energy: -338.447 Base-Backbone interact. energy: -0.232 local terms energy: -354.797095 where: bonds (distance) C4'-P energy: -69.263 bonds (distance) P-C4' energy: -61.046 flat angles C4'-P-C4' energy: -81.679 flat angles P-C4'-P energy: -51.625 tors. eta vs tors. theta energy: -91.184 Dist. restrs. and SS energy: 5.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -1128.349805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.349805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.327857 (E_RNA) where: Base-Base interactions energy: -779.461 where: short stacking energy: -317.141 Base-Backbone interact. energy: -1.267 local terms energy: -352.599431 where: bonds (distance) C4'-P energy: -79.583 bonds (distance) P-C4' energy: -70.749 flat angles C4'-P-C4' energy: -73.041 flat angles P-C4'-P energy: -51.555 tors. eta vs tors. theta energy: -77.672 Dist. restrs. and SS energy: 4.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -1047.659845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.659845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.739900 (E_RNA) where: Base-Base interactions energy: -749.602 where: short stacking energy: -292.271 Base-Backbone interact. energy: 2.878 local terms energy: -302.016004 where: bonds (distance) C4'-P energy: -64.974 bonds (distance) P-C4' energy: -76.092 flat angles C4'-P-C4' energy: -51.760 flat angles P-C4'-P energy: -41.455 tors. eta vs tors. theta energy: -67.734 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -1058.615781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.615781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.497992 (E_RNA) where: Base-Base interactions energy: -784.778 where: short stacking energy: -309.643 Base-Backbone interact. energy: -0.575 local terms energy: -278.144864 where: bonds (distance) C4'-P energy: -46.536 bonds (distance) P-C4' energy: -60.788 flat angles C4'-P-C4' energy: -58.022 flat angles P-C4'-P energy: -42.610 tors. eta vs tors. theta energy: -70.189 Dist. restrs. and SS energy: 4.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -1009.806013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.806013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.925633 (E_RNA) where: Base-Base interactions energy: -702.883 where: short stacking energy: -278.567 Base-Backbone interact. energy: -0.167 local terms energy: -310.875248 where: bonds (distance) C4'-P energy: -73.728 bonds (distance) P-C4' energy: -53.759 flat angles C4'-P-C4' energy: -74.805 flat angles P-C4'-P energy: -41.162 tors. eta vs tors. theta energy: -67.422 Dist. restrs. and SS energy: 4.120 (S_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: 299 Temperature: 1.350000 Total energy: -991.115788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.115788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.415250 (E_RNA) where: Base-Base interactions energy: -705.226 where: short stacking energy: -292.349 Base-Backbone interact. energy: -2.490 local terms energy: -289.699311 where: bonds (distance) C4'-P energy: -60.590 bonds (distance) P-C4' energy: -60.408 flat angles C4'-P-C4' energy: -62.051 flat angles P-C4'-P energy: -40.093 tors. eta vs tors. theta energy: -66.558 Dist. restrs. and SS energy: 6.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1356.957071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.957071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.119066 (E_RNA) where: Base-Base interactions energy: -955.177 where: short stacking energy: -406.222 Base-Backbone interact. energy: -1.730 local terms energy: -403.212273 where: bonds (distance) C4'-P energy: -66.142 bonds (distance) P-C4' energy: -79.382 flat angles C4'-P-C4' energy: -87.121 flat angles P-C4'-P energy: -62.531 tors. eta vs tors. theta energy: -108.036 Dist. restrs. and SS energy: 3.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1352.978160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.978160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.372262 (E_RNA) where: Base-Base interactions energy: -962.743 where: short stacking energy: -405.702 Base-Backbone interact. energy: -1.275 local terms energy: -390.354048 where: bonds (distance) C4'-P energy: -71.599 bonds (distance) P-C4' energy: -66.410 flat angles C4'-P-C4' energy: -91.733 flat angles P-C4'-P energy: -50.658 tors. eta vs tors. theta energy: -109.953 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -1319.620590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.620590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.288296 (E_RNA) where: Base-Base interactions energy: -921.204 where: short stacking energy: -383.487 Base-Backbone interact. energy: -0.303 local terms energy: -400.781673 where: bonds (distance) C4'-P energy: -74.259 bonds (distance) P-C4' energy: -79.390 flat angles C4'-P-C4' energy: -86.867 flat angles P-C4'-P energy: -53.767 tors. eta vs tors. theta energy: -106.498 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -1257.105074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.105074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.777906 (E_RNA) where: Base-Base interactions energy: -888.365 where: short stacking energy: -359.458 Base-Backbone interact. energy: 0.875 local terms energy: -372.288635 where: bonds (distance) C4'-P energy: -61.685 bonds (distance) P-C4' energy: -79.498 flat angles C4'-P-C4' energy: -81.323 flat angles P-C4'-P energy: -52.347 tors. eta vs tors. theta energy: -97.436 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -1216.616437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.616437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.300543 (E_RNA) where: Base-Base interactions energy: -859.548 where: short stacking energy: -352.493 Base-Backbone interact. energy: -1.214 local terms energy: -360.538555 where: bonds (distance) C4'-P energy: -60.750 bonds (distance) P-C4' energy: -74.142 flat angles C4'-P-C4' energy: -73.651 flat angles P-C4'-P energy: -48.317 tors. eta vs tors. theta energy: -103.679 Dist. restrs. and SS energy: 4.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -1129.912582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.912582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.860039 (E_RNA) where: Base-Base interactions energy: -786.039 where: short stacking energy: -319.117 Base-Backbone interact. energy: -0.377 local terms energy: -344.444013 where: bonds (distance) C4'-P energy: -61.594 bonds (distance) P-C4' energy: -68.232 flat angles C4'-P-C4' energy: -77.248 flat angles P-C4'-P energy: -50.976 tors. eta vs tors. theta energy: -86.393 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -1124.830479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.830479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.625448 (E_RNA) where: Base-Base interactions energy: -807.782 where: short stacking energy: -307.617 Base-Backbone interact. energy: -2.708 local terms energy: -315.135565 where: bonds (distance) C4'-P energy: -68.007 bonds (distance) P-C4' energy: -67.771 flat angles C4'-P-C4' energy: -61.213 flat angles P-C4'-P energy: -44.479 tors. eta vs tors. theta energy: -73.666 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -1075.936191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.936191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.470414 (E_RNA) where: Base-Base interactions energy: -760.279 where: short stacking energy: -308.042 Base-Backbone interact. energy: 0.608 local terms energy: -318.799336 where: bonds (distance) C4'-P energy: -48.386 bonds (distance) P-C4' energy: -68.540 flat angles C4'-P-C4' energy: -70.962 flat angles P-C4'-P energy: -43.424 tors. eta vs tors. theta energy: -87.488 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -1005.255275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.255275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.345628 (E_RNA) where: Base-Base interactions energy: -714.604 where: short stacking energy: -286.408 Base-Backbone interact. energy: 0.128 local terms energy: -294.869515 where: bonds (distance) C4'-P energy: -54.728 bonds (distance) P-C4' energy: -62.886 flat angles C4'-P-C4' energy: -65.930 flat angles P-C4'-P energy: -41.275 tors. eta vs tors. theta energy: -70.050 Dist. restrs. and SS energy: 4.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -959.410334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.410334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.694240 (E_RNA) where: Base-Base interactions energy: -692.616 where: short stacking energy: -269.952 Base-Backbone interact. energy: -2.737 local terms energy: -269.340757 where: bonds (distance) C4'-P energy: -37.330 bonds (distance) P-C4' energy: -57.006 flat angles C4'-P-C4' energy: -68.433 flat angles P-C4'-P energy: -40.609 tors. eta vs tors. theta energy: -65.962 Dist. restrs. and SS energy: 5.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1354.025881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.025881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.762287 (E_RNA) where: Base-Base interactions energy: -949.435 where: short stacking energy: -394.390 Base-Backbone interact. energy: -2.453 local terms energy: -405.874887 where: bonds (distance) C4'-P energy: -74.166 bonds (distance) P-C4' energy: -79.788 flat angles C4'-P-C4' energy: -79.373 flat angles P-C4'-P energy: -56.752 tors. eta vs tors. theta energy: -115.797 Dist. restrs. and SS energy: 3.736 (S_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: 301 Temperature: 0.950000 Total energy: -1321.457037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.457037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.159220 (E_RNA) where: Base-Base interactions energy: -954.872 where: short stacking energy: -401.268 Base-Backbone interact. energy: -1.049 local terms energy: -366.238162 where: bonds (distance) C4'-P energy: -69.330 bonds (distance) P-C4' energy: -66.589 flat angles C4'-P-C4' energy: -80.702 flat angles P-C4'-P energy: -48.273 tors. eta vs tors. theta energy: -101.345 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -1301.531927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.531927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.617047 (E_RNA) where: Base-Base interactions energy: -920.164 where: short stacking energy: -391.555 Base-Backbone interact. energy: -1.867 local terms energy: -381.585277 where: bonds (distance) C4'-P energy: -63.984 bonds (distance) P-C4' energy: -68.566 flat angles C4'-P-C4' energy: -91.154 flat angles P-C4'-P energy: -48.141 tors. eta vs tors. theta energy: -109.741 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -1263.818450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.818450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.555323 (E_RNA) where: Base-Base interactions energy: -898.388 where: short stacking energy: -350.870 Base-Backbone interact. energy: 5.734 local terms energy: -373.900843 where: bonds (distance) C4'-P energy: -76.352 bonds (distance) P-C4' energy: -74.426 flat angles C4'-P-C4' energy: -80.848 flat angles P-C4'-P energy: -49.991 tors. eta vs tors. theta energy: -92.284 Dist. restrs. and SS energy: 2.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -1184.347894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.347894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.522842 (E_RNA) where: Base-Base interactions energy: -818.924 where: short stacking energy: -335.372 Base-Backbone interact. energy: -0.302 local terms energy: -368.296297 where: bonds (distance) C4'-P energy: -71.348 bonds (distance) P-C4' energy: -68.726 flat angles C4'-P-C4' energy: -85.684 flat angles P-C4'-P energy: -54.840 tors. eta vs tors. theta energy: -87.697 Dist. restrs. and SS energy: 3.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -1166.443663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.443663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.352869 (E_RNA) where: Base-Base interactions energy: -822.720 where: short stacking energy: -333.708 Base-Backbone interact. energy: -1.443 local terms energy: -345.189221 where: bonds (distance) C4'-P energy: -71.283 bonds (distance) P-C4' energy: -66.611 flat angles C4'-P-C4' energy: -82.791 flat angles P-C4'-P energy: -47.293 tors. eta vs tors. theta energy: -77.212 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -1124.535520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.535520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.496409 (E_RNA) where: Base-Base interactions energy: -785.874 where: short stacking energy: -326.019 Base-Backbone interact. energy: -2.176 local terms energy: -337.445752 where: bonds (distance) C4'-P energy: -69.146 bonds (distance) P-C4' energy: -69.205 flat angles C4'-P-C4' energy: -71.219 flat angles P-C4'-P energy: -44.811 tors. eta vs tors. theta energy: -83.065 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -1023.126042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.126042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.489989 (E_RNA) where: Base-Base interactions energy: -705.653 where: short stacking energy: -287.797 Base-Backbone interact. energy: -2.417 local terms energy: -318.419643 where: bonds (distance) C4'-P energy: -57.534 bonds (distance) P-C4' energy: -72.009 flat angles C4'-P-C4' energy: -68.397 flat angles P-C4'-P energy: -51.128 tors. eta vs tors. theta energy: -69.352 Dist. restrs. and SS energy: 3.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -1011.196696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.196696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.531422 (E_RNA) where: Base-Base interactions energy: -729.836 where: short stacking energy: -309.603 Base-Backbone interact. energy: 1.074 local terms energy: -283.769683 where: bonds (distance) C4'-P energy: -51.688 bonds (distance) P-C4' energy: -57.262 flat angles C4'-P-C4' energy: -66.370 flat angles P-C4'-P energy: -29.702 tors. eta vs tors. theta energy: -78.748 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -989.340702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.340702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.494365 (E_RNA) where: Base-Base interactions energy: -709.548 where: short stacking energy: -272.763 Base-Backbone interact. energy: -1.157 local terms energy: -283.788955 where: bonds (distance) C4'-P energy: -59.918 bonds (distance) P-C4' energy: -53.313 flat angles C4'-P-C4' energy: -58.759 flat angles P-C4'-P energy: -40.673 tors. eta vs tors. theta energy: -71.126 Dist. restrs. and SS energy: 5.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1348.314425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.314425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.418041 (E_RNA) where: Base-Base interactions energy: -948.329 where: short stacking energy: -387.703 Base-Backbone interact. energy: -2.077 local terms energy: -401.011073 where: bonds (distance) C4'-P energy: -68.725 bonds (distance) P-C4' energy: -79.562 flat angles C4'-P-C4' energy: -85.511 flat angles P-C4'-P energy: -58.158 tors. eta vs tors. theta energy: -109.056 Dist. restrs. and SS energy: 3.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -1342.628222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.628222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.184577 (E_RNA) where: Base-Base interactions energy: -964.198 where: short stacking energy: -401.327 Base-Backbone interact. energy: 0.542 local terms energy: -380.527842 where: bonds (distance) C4'-P energy: -57.386 bonds (distance) P-C4' energy: -70.121 flat angles C4'-P-C4' energy: -85.599 flat angles P-C4'-P energy: -58.311 tors. eta vs tors. theta energy: -109.111 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -1282.833841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.833841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.957406 (E_RNA) where: Base-Base interactions energy: -918.106 where: short stacking energy: -364.721 Base-Backbone interact. energy: 0.236 local terms energy: -367.087590 where: bonds (distance) C4'-P energy: -71.758 bonds (distance) P-C4' energy: -74.139 flat angles C4'-P-C4' energy: -82.328 flat angles P-C4'-P energy: -45.309 tors. eta vs tors. theta energy: -93.554 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -1253.436532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.436532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.308136 (E_RNA) where: Base-Base interactions energy: -888.912 where: short stacking energy: -365.054 Base-Backbone interact. energy: 2.501 local terms energy: -370.897635 where: bonds (distance) C4'-P energy: -69.473 bonds (distance) P-C4' energy: -74.276 flat angles C4'-P-C4' energy: -82.510 flat angles P-C4'-P energy: -54.233 tors. eta vs tors. theta energy: -90.405 Dist. restrs. and SS energy: 3.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -1196.163277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.163277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.639922 (E_RNA) where: Base-Base interactions energy: -826.408 where: short stacking energy: -329.611 Base-Backbone interact. energy: 2.402 local terms energy: -380.634410 where: bonds (distance) C4'-P energy: -77.380 bonds (distance) P-C4' energy: -74.435 flat angles C4'-P-C4' energy: -78.283 flat angles P-C4'-P energy: -60.078 tors. eta vs tors. theta energy: -90.459 Dist. restrs. and SS energy: 8.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -1189.843483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.843483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.021850 (E_RNA) where: Base-Base interactions energy: -849.028 where: short stacking energy: -335.629 Base-Backbone interact. energy: -2.602 local terms energy: -343.392017 where: bonds (distance) C4'-P energy: -66.174 bonds (distance) P-C4' energy: -70.850 flat angles C4'-P-C4' energy: -70.308 flat angles P-C4'-P energy: -47.018 tors. eta vs tors. theta energy: -89.042 Dist. restrs. and SS energy: 5.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -1120.030083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.030083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.501754 (E_RNA) where: Base-Base interactions energy: -804.423 where: short stacking energy: -322.328 Base-Backbone interact. energy: 0.522 local terms energy: -317.600242 where: bonds (distance) C4'-P energy: -51.010 bonds (distance) P-C4' energy: -60.502 flat angles C4'-P-C4' energy: -73.131 flat angles P-C4'-P energy: -45.326 tors. eta vs tors. theta energy: -87.632 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -1044.526043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.526043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.546595 (E_RNA) where: Base-Base interactions energy: -750.845 where: short stacking energy: -293.737 Base-Backbone interact. energy: -1.876 local terms energy: -295.825974 where: bonds (distance) C4'-P energy: -64.990 bonds (distance) P-C4' energy: -51.196 flat angles C4'-P-C4' energy: -62.859 flat angles P-C4'-P energy: -44.421 tors. eta vs tors. theta energy: -72.360 Dist. restrs. and SS energy: 4.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -995.761645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.761645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.258365 (E_RNA) where: Base-Base interactions energy: -725.325 where: short stacking energy: -288.958 Base-Backbone interact. energy: -0.348 local terms energy: -272.585118 where: bonds (distance) C4'-P energy: -60.856 bonds (distance) P-C4' energy: -41.267 flat angles C4'-P-C4' energy: -59.240 flat angles P-C4'-P energy: -47.625 tors. eta vs tors. theta energy: -63.597 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -993.376350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.376350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.053843 (E_RNA) where: Base-Base interactions energy: -716.502 where: short stacking energy: -281.323 Base-Backbone interact. energy: -1.896 local terms energy: -279.656414 where: bonds (distance) C4'-P energy: -49.964 bonds (distance) P-C4' energy: -58.042 flat angles C4'-P-C4' energy: -64.337 flat angles P-C4'-P energy: -48.323 tors. eta vs tors. theta energy: -58.991 Dist. restrs. and SS energy: 4.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1356.019729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.019729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.502410 (E_RNA) where: Base-Base interactions energy: -968.996 where: short stacking energy: -384.564 Base-Backbone interact. energy: -2.298 local terms energy: -388.207939 where: bonds (distance) C4'-P energy: -80.920 bonds (distance) P-C4' energy: -76.267 flat angles C4'-P-C4' energy: -82.166 flat angles P-C4'-P energy: -48.014 tors. eta vs tors. theta energy: -100.841 Dist. restrs. and SS energy: 3.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1347.143097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.143097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.959662 (E_RNA) where: Base-Base interactions energy: -949.008 where: short stacking energy: -401.525 Base-Backbone interact. energy: -1.415 local terms energy: -398.536120 where: bonds (distance) C4'-P energy: -74.873 bonds (distance) P-C4' energy: -82.780 flat angles C4'-P-C4' energy: -81.910 flat angles P-C4'-P energy: -46.358 tors. eta vs tors. theta energy: -112.615 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -1308.124185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.124185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.141457 (E_RNA) where: Base-Base interactions energy: -932.760 where: short stacking energy: -387.012 Base-Backbone interact. energy: -2.623 local terms energy: -375.758257 where: bonds (distance) C4'-P energy: -55.673 bonds (distance) P-C4' energy: -81.641 flat angles C4'-P-C4' energy: -83.795 flat angles P-C4'-P energy: -49.410 tors. eta vs tors. theta energy: -105.240 Dist. restrs. and SS energy: 3.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -1249.493936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.493936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.857194 (E_RNA) where: Base-Base interactions energy: -887.683 where: short stacking energy: -350.912 Base-Backbone interact. energy: -1.208 local terms energy: -363.965818 where: bonds (distance) C4'-P energy: -78.701 bonds (distance) P-C4' energy: -66.447 flat angles C4'-P-C4' energy: -72.494 flat angles P-C4'-P energy: -53.365 tors. eta vs tors. theta energy: -92.959 Dist. restrs. and SS energy: 3.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -1186.229652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.229652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.731819 (E_RNA) where: Base-Base interactions energy: -832.931 where: short stacking energy: -338.979 Base-Backbone interact. energy: -1.966 local terms energy: -355.834816 where: bonds (distance) C4'-P energy: -69.341 bonds (distance) P-C4' energy: -74.826 flat angles C4'-P-C4' energy: -70.401 flat angles P-C4'-P energy: -50.635 tors. eta vs tors. theta energy: -90.631 Dist. restrs. and SS energy: 4.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -1169.805126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.805126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.583991 (E_RNA) where: Base-Base interactions energy: -829.258 where: short stacking energy: -337.401 Base-Backbone interact. energy: -1.584 local terms energy: -343.742037 where: bonds (distance) C4'-P energy: -58.675 bonds (distance) P-C4' energy: -64.878 flat angles C4'-P-C4' energy: -85.886 flat angles P-C4'-P energy: -45.538 tors. eta vs tors. theta energy: -88.765 Dist. restrs. and SS energy: 4.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -1087.612312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.612312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.327018 (E_RNA) where: Base-Base interactions energy: -759.653 where: short stacking energy: -310.970 Base-Backbone interact. energy: -2.691 local terms energy: -327.982751 where: bonds (distance) C4'-P energy: -62.361 bonds (distance) P-C4' energy: -70.395 flat angles C4'-P-C4' energy: -67.740 flat angles P-C4'-P energy: -50.412 tors. eta vs tors. theta energy: -77.074 Dist. restrs. and SS energy: 2.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -1052.212973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.212973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.300241 (E_RNA) where: Base-Base interactions energy: -762.822 where: short stacking energy: -321.810 Base-Backbone interact. energy: 0.767 local terms energy: -292.244548 where: bonds (distance) C4'-P energy: -55.045 bonds (distance) P-C4' energy: -56.246 flat angles C4'-P-C4' energy: -75.368 flat angles P-C4'-P energy: -31.916 tors. eta vs tors. theta energy: -73.670 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -1032.739381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.739381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.981549 (E_RNA) where: Base-Base interactions energy: -733.387 where: short stacking energy: -300.374 Base-Backbone interact. energy: -0.345 local terms energy: -304.249622 where: bonds (distance) C4'-P energy: -51.874 bonds (distance) P-C4' energy: -66.551 flat angles C4'-P-C4' energy: -63.811 flat angles P-C4'-P energy: -49.313 tors. eta vs tors. theta energy: -72.701 Dist. restrs. and SS energy: 5.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -997.802492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.802492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.409088 (E_RNA) where: Base-Base interactions energy: -716.431 where: short stacking energy: -279.777 Base-Backbone interact. energy: -0.401 local terms energy: -288.576586 where: bonds (distance) C4'-P energy: -67.368 bonds (distance) P-C4' energy: -50.616 flat angles C4'-P-C4' energy: -64.258 flat angles P-C4'-P energy: -39.358 tors. eta vs tors. theta energy: -66.976 Dist. restrs. and SS energy: 7.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1358.623837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.623837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.627260 (E_RNA) where: Base-Base interactions energy: -956.800 where: short stacking energy: -384.576 Base-Backbone interact. energy: 0.245 local terms energy: -406.071861 where: bonds (distance) C4'-P energy: -71.891 bonds (distance) P-C4' energy: -74.564 flat angles C4'-P-C4' energy: -90.803 flat angles P-C4'-P energy: -69.903 tors. eta vs tors. theta energy: -98.911 Dist. restrs. and SS energy: 4.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -1376.741371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.741371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.505660 (E_RNA) where: Base-Base interactions energy: -970.816 where: short stacking energy: -413.897 Base-Backbone interact. energy: -2.727 local terms energy: -403.962987 where: bonds (distance) C4'-P energy: -71.157 bonds (distance) P-C4' energy: -81.736 flat angles C4'-P-C4' energy: -87.893 flat angles P-C4'-P energy: -49.762 tors. eta vs tors. theta energy: -113.414 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -1302.565047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.565047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.367520 (E_RNA) where: Base-Base interactions energy: -940.218 where: short stacking energy: -375.396 Base-Backbone interact. energy: 1.163 local terms energy: -366.312613 where: bonds (distance) C4'-P energy: -61.995 bonds (distance) P-C4' energy: -76.095 flat angles C4'-P-C4' energy: -80.525 flat angles P-C4'-P energy: -47.075 tors. eta vs tors. theta energy: -100.623 Dist. restrs. and SS energy: 2.802 (S_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: 304 Temperature: 1.050000 Total energy: -1271.022622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.022622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.765535 (E_RNA) where: Base-Base interactions energy: -910.507 where: short stacking energy: -373.839 Base-Backbone interact. energy: -2.414 local terms energy: -361.845232 where: bonds (distance) C4'-P energy: -61.754 bonds (distance) P-C4' energy: -74.263 flat angles C4'-P-C4' energy: -81.645 flat angles P-C4'-P energy: -47.395 tors. eta vs tors. theta energy: -96.788 Dist. restrs. and SS energy: 3.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -1200.807071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.807071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.123901 (E_RNA) where: Base-Base interactions energy: -826.286 where: short stacking energy: -331.624 Base-Backbone interact. energy: 0.869 local terms energy: -378.707216 where: bonds (distance) C4'-P energy: -69.961 bonds (distance) P-C4' energy: -79.940 flat angles C4'-P-C4' energy: -80.752 flat angles P-C4'-P energy: -57.685 tors. eta vs tors. theta energy: -90.368 Dist. restrs. and SS energy: 3.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -1171.401206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.401206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.152466 (E_RNA) where: Base-Base interactions energy: -820.809 where: short stacking energy: -351.515 Base-Backbone interact. energy: -1.698 local terms energy: -352.645893 where: bonds (distance) C4'-P energy: -58.000 bonds (distance) P-C4' energy: -75.000 flat angles C4'-P-C4' energy: -78.751 flat angles P-C4'-P energy: -43.889 tors. eta vs tors. theta energy: -97.007 Dist. restrs. and SS energy: 3.751 (S_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: 304 Temperature: 1.200000 Total energy: -1164.966403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.966403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.025864 (E_RNA) where: Base-Base interactions energy: -823.055 where: short stacking energy: -338.087 Base-Backbone interact. energy: -0.076 local terms energy: -342.894774 where: bonds (distance) C4'-P energy: -60.181 bonds (distance) P-C4' energy: -80.031 flat angles C4'-P-C4' energy: -63.452 flat angles P-C4'-P energy: -53.124 tors. eta vs tors. theta energy: -86.106 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -1033.264790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.264790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.788911 (E_RNA) where: Base-Base interactions energy: -718.177 where: short stacking energy: -296.214 Base-Backbone interact. energy: -1.452 local terms energy: -316.160420 where: bonds (distance) C4'-P energy: -64.658 bonds (distance) P-C4' energy: -50.632 flat angles C4'-P-C4' energy: -76.897 flat angles P-C4'-P energy: -47.399 tors. eta vs tors. theta energy: -76.574 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -1005.246944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.246944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.334133 (E_RNA) where: Base-Base interactions energy: -698.849 where: short stacking energy: -271.826 Base-Backbone interact. energy: 0.100 local terms energy: -308.584785 where: bonds (distance) C4'-P energy: -61.895 bonds (distance) P-C4' energy: -67.918 flat angles C4'-P-C4' energy: -68.696 flat angles P-C4'-P energy: -39.701 tors. eta vs tors. theta energy: -70.374 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -967.342360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.342360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.521237 (E_RNA) where: Base-Base interactions energy: -696.034 where: short stacking energy: -277.787 Base-Backbone interact. energy: -1.600 local terms energy: -274.887884 where: bonds (distance) C4'-P energy: -62.446 bonds (distance) P-C4' energy: -52.330 flat angles C4'-P-C4' energy: -63.218 flat angles P-C4'-P energy: -42.635 tors. eta vs tors. theta energy: -54.260 Dist. restrs. and SS energy: 5.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1367.743024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.743024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.655894 (E_RNA) where: Base-Base interactions energy: -975.149 where: short stacking energy: -392.049 Base-Backbone interact. energy: -3.404 local terms energy: -392.103546 where: bonds (distance) C4'-P energy: -76.032 bonds (distance) P-C4' energy: -65.250 flat angles C4'-P-C4' energy: -86.224 flat angles P-C4'-P energy: -54.147 tors. eta vs tors. theta energy: -110.451 Dist. restrs. and SS energy: 2.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -1344.079567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.079567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.366457 (E_RNA) where: Base-Base interactions energy: -948.757 where: short stacking energy: -405.697 Base-Backbone interact. energy: -1.291 local terms energy: -395.317833 where: bonds (distance) C4'-P energy: -75.928 bonds (distance) P-C4' energy: -70.634 flat angles C4'-P-C4' energy: -86.350 flat angles P-C4'-P energy: -55.327 tors. eta vs tors. theta energy: -107.078 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -1318.585529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.585529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.858104 (E_RNA) where: Base-Base interactions energy: -938.268 where: short stacking energy: -372.110 Base-Backbone interact. energy: -0.014 local terms energy: -382.576544 where: bonds (distance) C4'-P energy: -68.052 bonds (distance) P-C4' energy: -72.624 flat angles C4'-P-C4' energy: -81.380 flat angles P-C4'-P energy: -54.104 tors. eta vs tors. theta energy: -106.416 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -1255.513069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.513069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.916331 (E_RNA) where: Base-Base interactions energy: -891.582 where: short stacking energy: -368.035 Base-Backbone interact. energy: -2.048 local terms energy: -364.286045 where: bonds (distance) C4'-P energy: -74.667 bonds (distance) P-C4' energy: -65.624 flat angles C4'-P-C4' energy: -82.579 flat angles P-C4'-P energy: -42.183 tors. eta vs tors. theta energy: -99.234 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -1189.540840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.540840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.810876 (E_RNA) where: Base-Base interactions energy: -836.112 where: short stacking energy: -341.640 Base-Backbone interact. energy: -1.831 local terms energy: -356.867823 where: bonds (distance) C4'-P energy: -62.059 bonds (distance) P-C4' energy: -74.136 flat angles C4'-P-C4' energy: -77.715 flat angles P-C4'-P energy: -48.783 tors. eta vs tors. theta energy: -94.174 Dist. restrs. and SS energy: 5.270 (S_DIST_RNA) chem. 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: -1161.167869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.167869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.544173 (E_RNA) where: Base-Base interactions energy: -826.924 where: short stacking energy: -337.032 Base-Backbone interact. energy: 3.520 local terms energy: -339.139873 where: bonds (distance) C4'-P energy: -54.720 bonds (distance) P-C4' energy: -67.681 flat angles C4'-P-C4' energy: -82.484 flat angles P-C4'-P energy: -42.111 tors. eta vs tors. theta energy: -92.143 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -1143.484986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.484986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.847938 (E_RNA) where: Base-Base interactions energy: -823.927 where: short stacking energy: -331.985 Base-Backbone interact. energy: -1.356 local terms energy: -321.564919 where: bonds (distance) C4'-P energy: -58.191 bonds (distance) P-C4' energy: -59.001 flat angles C4'-P-C4' energy: -76.059 flat angles P-C4'-P energy: -44.218 tors. eta vs tors. theta energy: -84.096 Dist. restrs. and SS energy: 3.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -1029.380880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.380880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.178372 (E_RNA) where: Base-Base interactions energy: -741.843 where: short stacking energy: -296.520 Base-Backbone interact. energy: 0.773 local terms energy: -290.108037 where: bonds (distance) C4'-P energy: -48.919 bonds (distance) P-C4' energy: -49.890 flat angles C4'-P-C4' energy: -79.378 flat angles P-C4'-P energy: -44.170 tors. eta vs tors. theta energy: -67.751 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -1008.903486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.903486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.953524 (E_RNA) where: Base-Base interactions energy: -722.758 where: short stacking energy: -294.958 Base-Backbone interact. energy: -0.871 local terms energy: -289.324988 where: bonds (distance) C4'-P energy: -48.394 bonds (distance) P-C4' energy: -66.547 flat angles C4'-P-C4' energy: -70.170 flat angles P-C4'-P energy: -40.970 tors. eta vs tors. theta energy: -63.244 Dist. restrs. and SS energy: 4.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -986.020407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.020407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.303251 (E_RNA) where: Base-Base interactions energy: -702.178 where: short stacking energy: -284.947 Base-Backbone interact. energy: -1.147 local terms energy: -291.978057 where: bonds (distance) C4'-P energy: -49.674 bonds (distance) P-C4' energy: -53.546 flat angles C4'-P-C4' energy: -69.299 flat angles P-C4'-P energy: -50.473 tors. eta vs tors. theta energy: -68.986 Dist. restrs. and SS energy: 9.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1365.966449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.966449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.429481 (E_RNA) where: Base-Base interactions energy: -960.950 where: short stacking energy: -395.376 Base-Backbone interact. energy: -1.199 local terms energy: -407.280369 where: bonds (distance) C4'-P energy: -80.545 bonds (distance) P-C4' energy: -75.205 flat angles C4'-P-C4' energy: -84.776 flat angles P-C4'-P energy: -57.351 tors. eta vs tors. theta energy: -109.402 Dist. restrs. and SS energy: 3.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1342.331628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.331628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.240250 (E_RNA) where: Base-Base interactions energy: -943.894 where: short stacking energy: -398.950 Base-Backbone interact. energy: -1.784 local terms energy: -397.562489 where: bonds (distance) C4'-P energy: -81.953 bonds (distance) P-C4' energy: -76.744 flat angles C4'-P-C4' energy: -86.283 flat angles P-C4'-P energy: -52.401 tors. eta vs tors. theta energy: -100.181 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -1290.016395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.016395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.793939 (E_RNA) where: Base-Base interactions energy: -913.598 where: short stacking energy: -374.696 Base-Backbone interact. energy: -1.253 local terms energy: -377.942376 where: bonds (distance) C4'-P energy: -65.958 bonds (distance) P-C4' energy: -71.924 flat angles C4'-P-C4' energy: -80.733 flat angles P-C4'-P energy: -59.724 tors. eta vs tors. theta energy: -99.604 Dist. restrs. and SS energy: 2.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -1260.817712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.817712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.627992 (E_RNA) where: Base-Base interactions energy: -903.348 where: short stacking energy: -387.140 Base-Backbone interact. energy: -3.168 local terms energy: -359.112052 where: bonds (distance) C4'-P energy: -52.209 bonds (distance) P-C4' energy: -67.027 flat angles C4'-P-C4' energy: -85.059 flat angles P-C4'-P energy: -52.641 tors. eta vs tors. theta energy: -102.177 Dist. restrs. and SS energy: 4.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -1213.390063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.390063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.452468 (E_RNA) where: Base-Base interactions energy: -856.244 where: short stacking energy: -361.723 Base-Backbone interact. energy: 2.655 local terms energy: -360.863467 where: bonds (distance) C4'-P energy: -60.103 bonds (distance) P-C4' energy: -65.998 flat angles C4'-P-C4' energy: -77.778 flat angles P-C4'-P energy: -56.342 tors. eta vs tors. theta energy: -100.642 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -1149.036315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.036315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.613189 (E_RNA) where: Base-Base interactions energy: -824.968 where: short stacking energy: -335.166 Base-Backbone interact. energy: -1.629 local terms energy: -325.015786 where: bonds (distance) C4'-P energy: -59.852 bonds (distance) P-C4' energy: -63.171 flat angles C4'-P-C4' energy: -67.129 flat angles P-C4'-P energy: -42.403 tors. eta vs tors. theta energy: -92.462 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -1100.190325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.190325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.442336 (E_RNA) where: Base-Base interactions energy: -771.289 where: short stacking energy: -308.535 Base-Backbone interact. energy: -0.386 local terms energy: -331.767150 where: bonds (distance) C4'-P energy: -62.858 bonds (distance) P-C4' energy: -59.971 flat angles C4'-P-C4' energy: -79.718 flat angles P-C4'-P energy: -49.907 tors. eta vs tors. theta energy: -79.314 Dist. restrs. and SS energy: 3.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -1065.446734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.446734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.348407 (E_RNA) where: Base-Base interactions energy: -760.271 where: short stacking energy: -305.834 Base-Backbone interact. energy: -0.454 local terms energy: -312.622798 where: bonds (distance) C4'-P energy: -47.577 bonds (distance) P-C4' energy: -64.878 flat angles C4'-P-C4' energy: -67.951 flat angles P-C4'-P energy: -43.960 tors. eta vs tors. theta energy: -88.256 Dist. restrs. and SS energy: 7.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -990.538578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.538578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.187849 (E_RNA) where: Base-Base interactions energy: -695.840 where: short stacking energy: -289.269 Base-Backbone interact. energy: -1.821 local terms energy: -296.527221 where: bonds (distance) C4'-P energy: -64.341 bonds (distance) P-C4' energy: -61.186 flat angles C4'-P-C4' energy: -67.294 flat angles P-C4'-P energy: -35.963 tors. eta vs tors. theta energy: -67.743 Dist. restrs. and SS energy: 3.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -930.240100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.240100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.760438 (E_RNA) where: Base-Base interactions energy: -707.356 where: short stacking energy: -273.883 Base-Backbone interact. energy: 1.089 local terms energy: -225.493911 where: bonds (distance) C4'-P energy: -37.698 bonds (distance) P-C4' energy: -44.770 flat angles C4'-P-C4' energy: -61.627 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -59.141 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1364.793714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.793714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.071905 (E_RNA) where: Base-Base interactions energy: -991.218 where: short stacking energy: -395.133 Base-Backbone interact. energy: -2.622 local terms energy: -373.232425 where: bonds (distance) C4'-P energy: -56.291 bonds (distance) P-C4' energy: -67.227 flat angles C4'-P-C4' energy: -79.006 flat angles P-C4'-P energy: -58.895 tors. eta vs tors. theta energy: -111.813 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -1332.888051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.888051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.872741 (E_RNA) where: Base-Base interactions energy: -960.783 where: short stacking energy: -394.655 Base-Backbone interact. energy: -1.099 local terms energy: -376.990872 where: bonds (distance) C4'-P energy: -70.783 bonds (distance) P-C4' energy: -75.030 flat angles C4'-P-C4' energy: -70.598 flat angles P-C4'-P energy: -57.904 tors. eta vs tors. theta energy: -102.675 Dist. restrs. and SS energy: 5.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -1313.738036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.738036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.291652 (E_RNA) where: Base-Base interactions energy: -923.199 where: short stacking energy: -377.172 Base-Backbone interact. energy: -1.306 local terms energy: -390.787322 where: bonds (distance) C4'-P energy: -69.780 bonds (distance) P-C4' energy: -79.945 flat angles C4'-P-C4' energy: -79.165 flat angles P-C4'-P energy: -53.487 tors. eta vs tors. theta energy: -108.411 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -1244.293849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.293849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.666171 (E_RNA) where: Base-Base interactions energy: -875.210 where: short stacking energy: -373.232 Base-Backbone interact. energy: -0.924 local terms energy: -368.532706 where: bonds (distance) C4'-P energy: -77.731 bonds (distance) P-C4' energy: -68.451 flat angles C4'-P-C4' energy: -78.538 flat angles P-C4'-P energy: -43.372 tors. eta vs tors. theta energy: -100.441 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -1213.744126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.744126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.238259 (E_RNA) where: Base-Base interactions energy: -852.520 where: short stacking energy: -335.577 Base-Backbone interact. energy: -1.421 local terms energy: -365.297207 where: bonds (distance) C4'-P energy: -70.819 bonds (distance) P-C4' energy: -73.668 flat angles C4'-P-C4' energy: -79.072 flat angles P-C4'-P energy: -47.244 tors. eta vs tors. theta energy: -94.494 Dist. restrs. and SS energy: 5.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -1146.168162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.168162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.688698 (E_RNA) where: Base-Base interactions energy: -819.067 where: short stacking energy: -322.217 Base-Backbone interact. energy: -1.455 local terms energy: -330.166963 where: bonds (distance) C4'-P energy: -65.798 bonds (distance) P-C4' energy: -54.149 flat angles C4'-P-C4' energy: -80.115 flat angles P-C4'-P energy: -39.830 tors. eta vs tors. theta energy: -90.276 Dist. restrs. and SS energy: 4.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -1110.480440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.480440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.237872 (E_RNA) where: Base-Base interactions energy: -783.201 where: short stacking energy: -316.446 Base-Backbone interact. energy: -2.175 local terms energy: -328.862129 where: bonds (distance) C4'-P energy: -63.710 bonds (distance) P-C4' energy: -66.046 flat angles C4'-P-C4' energy: -69.309 flat angles P-C4'-P energy: -49.503 tors. eta vs tors. theta energy: -80.294 Dist. restrs. and SS energy: 3.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -1013.932068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.932068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.868570 (E_RNA) where: Base-Base interactions energy: -733.072 where: short stacking energy: -278.622 Base-Backbone interact. energy: 2.488 local terms energy: -284.284976 where: bonds (distance) C4'-P energy: -49.060 bonds (distance) P-C4' energy: -58.822 flat angles C4'-P-C4' energy: -50.746 flat angles P-C4'-P energy: -58.263 tors. eta vs tors. theta energy: -67.394 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -1011.900533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.900533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.752799 (E_RNA) where: Base-Base interactions energy: -736.666 where: short stacking energy: -300.553 Base-Backbone interact. energy: 0.029 local terms energy: -289.115411 where: bonds (distance) C4'-P energy: -68.180 bonds (distance) P-C4' energy: -54.214 flat angles C4'-P-C4' energy: -59.540 flat angles P-C4'-P energy: -33.591 tors. eta vs tors. theta energy: -73.590 Dist. restrs. and SS energy: 13.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -948.732470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.732470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.682163 (E_RNA) where: Base-Base interactions energy: -650.882 where: short stacking energy: -277.456 Base-Backbone interact. energy: -1.496 local terms energy: -309.304333 where: bonds (distance) C4'-P energy: -76.680 bonds (distance) P-C4' energy: -56.213 flat angles C4'-P-C4' energy: -76.560 flat angles P-C4'-P energy: -34.931 tors. eta vs tors. theta energy: -64.920 Dist. restrs. and SS energy: 12.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1362.948313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.948313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.911884 (E_RNA) where: Base-Base interactions energy: -977.990 where: short stacking energy: -402.833 Base-Backbone interact. energy: -2.539 local terms energy: -385.383182 where: bonds (distance) C4'-P energy: -75.380 bonds (distance) P-C4' energy: -67.633 flat angles C4'-P-C4' energy: -82.989 flat angles P-C4'-P energy: -52.333 tors. eta vs tors. theta energy: -107.048 Dist. restrs. and SS energy: 2.964 (S_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: 308 Temperature: 0.950000 Total energy: -1329.868139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.868139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.681053 (E_RNA) where: Base-Base interactions energy: -950.219 where: short stacking energy: -403.514 Base-Backbone interact. energy: -2.636 local terms energy: -381.826192 where: bonds (distance) C4'-P energy: -69.829 bonds (distance) P-C4' energy: -69.241 flat angles C4'-P-C4' energy: -84.476 flat angles P-C4'-P energy: -52.310 tors. eta vs tors. theta energy: -105.970 Dist. restrs. and SS energy: 4.813 (S_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: 308 Temperature: 1.000000 Total energy: -1259.344357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.344357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.114457 (E_RNA) where: Base-Base interactions energy: -898.031 where: short stacking energy: -376.818 Base-Backbone interact. energy: -2.529 local terms energy: -359.555091 where: bonds (distance) C4'-P energy: -67.784 bonds (distance) P-C4' energy: -66.475 flat angles C4'-P-C4' energy: -79.665 flat angles P-C4'-P energy: -43.414 tors. eta vs tors. theta energy: -102.217 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -1243.433764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.433764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.215767 (E_RNA) where: Base-Base interactions energy: -885.323 where: short stacking energy: -380.848 Base-Backbone interact. energy: -3.270 local terms energy: -355.622842 where: bonds (distance) C4'-P energy: -68.126 bonds (distance) P-C4' energy: -69.186 flat angles C4'-P-C4' energy: -79.274 flat angles P-C4'-P energy: -41.186 tors. eta vs tors. theta energy: -97.851 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -1228.086748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.086748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.659498 (E_RNA) where: Base-Base interactions energy: -870.806 where: short stacking energy: -339.669 Base-Backbone interact. energy: -0.071 local terms energy: -360.782211 where: bonds (distance) C4'-P energy: -66.767 bonds (distance) P-C4' energy: -81.632 flat angles C4'-P-C4' energy: -73.682 flat angles P-C4'-P energy: -49.839 tors. eta vs tors. theta energy: -88.864 Dist. restrs. and SS energy: 3.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -1150.351206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.351206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.865446 (E_RNA) where: Base-Base interactions energy: -806.879 where: short stacking energy: -335.969 Base-Backbone interact. energy: -3.454 local terms energy: -344.532271 where: bonds (distance) C4'-P energy: -73.032 bonds (distance) P-C4' energy: -58.785 flat angles C4'-P-C4' energy: -75.157 flat angles P-C4'-P energy: -56.434 tors. eta vs tors. theta energy: -81.125 Dist. restrs. and SS energy: 4.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -1054.175201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.175201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.623702 (E_RNA) where: Base-Base interactions energy: -732.903 where: short stacking energy: -295.174 Base-Backbone interact. energy: -1.700 local terms energy: -322.020806 where: bonds (distance) C4'-P energy: -66.449 bonds (distance) P-C4' energy: -67.013 flat angles C4'-P-C4' energy: -70.460 flat angles P-C4'-P energy: -48.770 tors. eta vs tors. theta energy: -69.328 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -1095.166731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.166731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.267312 (E_RNA) where: Base-Base interactions energy: -772.355 where: short stacking energy: -299.606 Base-Backbone interact. energy: 2.348 local terms energy: -326.260246 where: bonds (distance) C4'-P energy: -58.838 bonds (distance) P-C4' energy: -63.165 flat angles C4'-P-C4' energy: -70.063 flat angles P-C4'-P energy: -47.203 tors. eta vs tors. theta energy: -86.992 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -1101.398873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.398873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.577230 (E_RNA) where: Base-Base interactions energy: -818.211 where: short stacking energy: -300.756 Base-Backbone interact. energy: 2.948 local terms energy: -296.314383 where: bonds (distance) C4'-P energy: -51.380 bonds (distance) P-C4' energy: -65.937 flat angles C4'-P-C4' energy: -65.541 flat angles P-C4'-P energy: -33.709 tors. eta vs tors. theta energy: -79.747 Dist. restrs. and SS energy: 10.178 (S_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: 308 Temperature: 1.350000 Total energy: -967.208354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.208354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.900754 (E_RNA) where: Base-Base interactions energy: -688.691 where: short stacking energy: -281.791 Base-Backbone interact. energy: 1.362 local terms energy: -286.571388 where: bonds (distance) C4'-P energy: -50.685 bonds (distance) P-C4' energy: -62.356 flat angles C4'-P-C4' energy: -63.098 flat angles P-C4'-P energy: -41.291 tors. eta vs tors. theta energy: -69.142 Dist. restrs. and SS energy: 6.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1339.095609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.095609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.067561 (E_RNA) where: Base-Base interactions energy: -952.659 where: short stacking energy: -399.099 Base-Backbone interact. energy: -0.970 local terms energy: -388.437820 where: bonds (distance) C4'-P energy: -63.655 bonds (distance) P-C4' energy: -82.972 flat angles C4'-P-C4' energy: -76.664 flat angles P-C4'-P energy: -54.442 tors. eta vs tors. theta energy: -110.704 Dist. restrs. and SS energy: 2.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -1322.016455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.016455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.659907 (E_RNA) where: Base-Base interactions energy: -952.764 where: short stacking energy: -366.435 Base-Backbone interact. energy: -1.600 local terms energy: -373.295470 where: bonds (distance) C4'-P energy: -71.490 bonds (distance) P-C4' energy: -59.826 flat angles C4'-P-C4' energy: -80.634 flat angles P-C4'-P energy: -54.164 tors. eta vs tors. theta energy: -107.181 Dist. restrs. and SS energy: 5.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -1274.613603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.613603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.404159 (E_RNA) where: Base-Base interactions energy: -891.427 where: short stacking energy: -369.652 Base-Backbone interact. energy: 3.873 local terms energy: -388.850297 where: bonds (distance) C4'-P energy: -68.259 bonds (distance) P-C4' energy: -74.283 flat angles C4'-P-C4' energy: -80.220 flat angles P-C4'-P energy: -59.523 tors. eta vs tors. theta energy: -106.565 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -1292.192400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.192400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.934681 (E_RNA) where: Base-Base interactions energy: -925.982 where: short stacking energy: -375.597 Base-Backbone interact. energy: -1.797 local terms energy: -365.156486 where: bonds (distance) C4'-P energy: -60.114 bonds (distance) P-C4' energy: -66.966 flat angles C4'-P-C4' energy: -86.960 flat angles P-C4'-P energy: -47.625 tors. eta vs tors. theta energy: -103.490 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -1212.283000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.283000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.238011 (E_RNA) where: Base-Base interactions energy: -860.759 where: short stacking energy: -350.741 Base-Backbone interact. energy: -1.340 local terms energy: -356.139063 where: bonds (distance) C4'-P energy: -75.104 bonds (distance) P-C4' energy: -73.346 flat angles C4'-P-C4' energy: -74.201 flat angles P-C4'-P energy: -44.861 tors. eta vs tors. theta energy: -88.627 Dist. restrs. and SS energy: 5.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -1176.239825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.239825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.632959 (E_RNA) where: Base-Base interactions energy: -821.555 where: short stacking energy: -318.161 Base-Backbone interact. energy: -1.132 local terms energy: -355.945626 where: bonds (distance) C4'-P energy: -68.218 bonds (distance) P-C4' energy: -76.352 flat angles C4'-P-C4' energy: -71.145 flat angles P-C4'-P energy: -56.050 tors. eta vs tors. theta energy: -84.181 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -1076.615129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.615129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.279785 (E_RNA) where: Base-Base interactions energy: -763.345 where: short stacking energy: -275.025 Base-Backbone interact. energy: 0.335 local terms energy: -316.269673 where: bonds (distance) C4'-P energy: -56.490 bonds (distance) P-C4' energy: -66.922 flat angles C4'-P-C4' energy: -76.052 flat angles P-C4'-P energy: -51.332 tors. eta vs tors. theta energy: -65.473 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -1084.902696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.902696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.657296 (E_RNA) where: Base-Base interactions energy: -763.614 where: short stacking energy: -314.327 Base-Backbone interact. energy: -1.251 local terms energy: -322.791409 where: bonds (distance) C4'-P energy: -50.544 bonds (distance) P-C4' energy: -61.225 flat angles C4'-P-C4' energy: -72.186 flat angles P-C4'-P energy: -44.773 tors. eta vs tors. theta energy: -94.063 Dist. restrs. and SS energy: 2.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -1026.658051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.658051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.500419 (E_RNA) where: Base-Base interactions energy: -750.478 where: short stacking energy: -290.532 Base-Backbone interact. energy: -1.876 local terms energy: -280.147124 where: bonds (distance) C4'-P energy: -47.352 bonds (distance) P-C4' energy: -68.576 flat angles C4'-P-C4' energy: -58.200 flat angles P-C4'-P energy: -34.909 tors. eta vs tors. theta energy: -71.110 Dist. restrs. and SS energy: 5.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -955.751237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.751237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.196747 (E_RNA) where: Base-Base interactions energy: -666.568 where: short stacking energy: -262.123 Base-Backbone interact. energy: -0.871 local terms energy: -295.758278 where: bonds (distance) C4'-P energy: -55.686 bonds (distance) P-C4' energy: -64.863 flat angles C4'-P-C4' energy: -75.443 flat angles P-C4'-P energy: -41.257 tors. eta vs tors. theta energy: -58.509 Dist. restrs. and SS energy: 7.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1344.503304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.503304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.441413 (E_RNA) where: Base-Base interactions energy: -953.954 where: short stacking energy: -380.116 Base-Backbone interact. energy: 2.185 local terms energy: -395.673208 where: bonds (distance) C4'-P energy: -75.735 bonds (distance) P-C4' energy: -77.565 flat angles C4'-P-C4' energy: -82.416 flat angles P-C4'-P energy: -58.359 tors. eta vs tors. theta energy: -101.598 Dist. restrs. and SS energy: 2.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1307.250417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.250417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.494327 (E_RNA) where: Base-Base interactions energy: -924.495 where: short stacking energy: -379.164 Base-Backbone interact. energy: -1.070 local terms energy: -383.929308 where: bonds (distance) C4'-P energy: -74.933 bonds (distance) P-C4' energy: -72.548 flat angles C4'-P-C4' energy: -81.909 flat angles P-C4'-P energy: -55.420 tors. eta vs tors. theta energy: -99.119 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -1286.473042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.473042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.062077 (E_RNA) where: Base-Base interactions energy: -916.806 where: short stacking energy: -370.459 Base-Backbone interact. energy: -2.710 local terms energy: -369.545485 where: bonds (distance) C4'-P energy: -61.938 bonds (distance) P-C4' energy: -78.603 flat angles C4'-P-C4' energy: -74.205 flat angles P-C4'-P energy: -54.654 tors. eta vs tors. theta energy: -100.146 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -1227.556804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.556804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.432191 (E_RNA) where: Base-Base interactions energy: -881.973 where: short stacking energy: -367.385 Base-Backbone interact. energy: 0.141 local terms energy: -347.600598 where: bonds (distance) C4'-P energy: -58.830 bonds (distance) P-C4' energy: -68.541 flat angles C4'-P-C4' energy: -77.011 flat angles P-C4'-P energy: -50.151 tors. eta vs tors. theta energy: -93.067 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -1213.039314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.039314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.555533 (E_RNA) where: Base-Base interactions energy: -876.205 where: short stacking energy: -352.123 Base-Backbone interact. energy: 1.207 local terms energy: -344.557363 where: bonds (distance) C4'-P energy: -61.170 bonds (distance) P-C4' energy: -50.219 flat angles C4'-P-C4' energy: -77.287 flat angles P-C4'-P energy: -64.186 tors. eta vs tors. theta energy: -91.696 Dist. restrs. and SS energy: 6.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -1129.640529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.640529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.325366 (E_RNA) where: Base-Base interactions energy: -797.323 where: short stacking energy: -323.589 Base-Backbone interact. energy: -1.709 local terms energy: -332.293337 where: bonds (distance) C4'-P energy: -61.167 bonds (distance) P-C4' energy: -64.844 flat angles C4'-P-C4' energy: -75.017 flat angles P-C4'-P energy: -53.876 tors. eta vs tors. theta energy: -77.390 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -1092.303510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.303510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.838794 (E_RNA) where: Base-Base interactions energy: -768.164 where: short stacking energy: -310.983 Base-Backbone interact. energy: 1.682 local terms energy: -326.357463 where: bonds (distance) C4'-P energy: -66.271 bonds (distance) P-C4' energy: -71.697 flat angles C4'-P-C4' energy: -67.997 flat angles P-C4'-P energy: -51.831 tors. eta vs tors. theta energy: -68.561 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -1094.828072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.828072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.515913 (E_RNA) where: Base-Base interactions energy: -765.762 where: short stacking energy: -315.231 Base-Backbone interact. energy: 3.690 local terms energy: -334.443033 where: bonds (distance) C4'-P energy: -54.609 bonds (distance) P-C4' energy: -69.740 flat angles C4'-P-C4' energy: -75.808 flat angles P-C4'-P energy: -52.052 tors. eta vs tors. theta energy: -82.233 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -1020.467586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.467586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.991429 (E_RNA) where: Base-Base interactions energy: -719.080 where: short stacking energy: -273.221 Base-Backbone interact. energy: -0.034 local terms energy: -306.877197 where: bonds (distance) C4'-P energy: -59.492 bonds (distance) P-C4' energy: -65.512 flat angles C4'-P-C4' energy: -62.804 flat angles P-C4'-P energy: -50.285 tors. eta vs tors. theta energy: -68.784 Dist. restrs. and SS energy: 5.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -1028.949194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.949194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.252807 (E_RNA) where: Base-Base interactions energy: -753.279 where: short stacking energy: -301.910 Base-Backbone interact. energy: 2.191 local terms energy: -286.164604 where: bonds (distance) C4'-P energy: -52.682 bonds (distance) P-C4' energy: -62.566 flat angles C4'-P-C4' energy: -58.056 flat angles P-C4'-P energy: -45.065 tors. eta vs tors. theta energy: -67.795 Dist. restrs. and SS energy: 8.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1349.883189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.883189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.290367 (E_RNA) where: Base-Base interactions energy: -963.704 where: short stacking energy: -382.859 Base-Backbone interact. energy: 0.100 local terms energy: -389.686707 where: bonds (distance) C4'-P energy: -64.823 bonds (distance) P-C4' energy: -75.453 flat angles C4'-P-C4' energy: -87.027 flat angles P-C4'-P energy: -57.593 tors. eta vs tors. theta energy: -104.791 Dist. restrs. and SS energy: 3.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1330.996516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.996516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.922170 (E_RNA) where: Base-Base interactions energy: -950.218 where: short stacking energy: -370.383 Base-Backbone interact. energy: -3.770 local terms energy: -380.934402 where: bonds (distance) C4'-P energy: -73.240 bonds (distance) P-C4' energy: -64.215 flat angles C4'-P-C4' energy: -87.451 flat angles P-C4'-P energy: -53.402 tors. eta vs tors. theta energy: -102.626 Dist. restrs. and SS energy: 3.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -1270.557259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.557259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.394227 (E_RNA) where: Base-Base interactions energy: -892.300 where: short stacking energy: -385.527 Base-Backbone interact. energy: 1.502 local terms energy: -380.595519 where: bonds (distance) C4'-P energy: -65.769 bonds (distance) P-C4' energy: -69.406 flat angles C4'-P-C4' energy: -89.492 flat angles P-C4'-P energy: -52.057 tors. eta vs tors. theta energy: -103.872 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -1251.314218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.314218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.978795 (E_RNA) where: Base-Base interactions energy: -880.243 where: short stacking energy: -365.432 Base-Backbone interact. energy: -1.412 local terms energy: -371.323472 where: bonds (distance) C4'-P energy: -61.446 bonds (distance) P-C4' energy: -69.047 flat angles C4'-P-C4' energy: -81.802 flat angles P-C4'-P energy: -51.063 tors. eta vs tors. theta energy: -107.965 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -1192.951890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.951890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.898850 (E_RNA) where: Base-Base interactions energy: -859.795 where: short stacking energy: -332.798 Base-Backbone interact. energy: 2.754 local terms energy: -343.858159 where: bonds (distance) C4'-P energy: -57.116 bonds (distance) P-C4' energy: -68.283 flat angles C4'-P-C4' energy: -76.561 flat angles P-C4'-P energy: -53.890 tors. eta vs tors. theta energy: -88.009 Dist. restrs. and SS energy: 7.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -1091.722017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.722017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.771637 (E_RNA) where: Base-Base interactions energy: -764.468 where: short stacking energy: -304.519 Base-Backbone interact. energy: -1.058 local terms energy: -329.244859 where: bonds (distance) C4'-P energy: -64.455 bonds (distance) P-C4' energy: -66.782 flat angles C4'-P-C4' energy: -71.669 flat angles P-C4'-P energy: -52.833 tors. eta vs tors. theta energy: -73.505 Dist. restrs. and SS energy: 3.050 (S_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: 311 Temperature: 1.200000 Total energy: -1126.601337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.601337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.346656 (E_RNA) where: Base-Base interactions energy: -772.288 where: short stacking energy: -325.873 Base-Backbone interact. energy: -0.894 local terms energy: -364.164307 where: bonds (distance) C4'-P energy: -65.454 bonds (distance) P-C4' energy: -76.748 flat angles C4'-P-C4' energy: -82.499 flat angles P-C4'-P energy: -49.790 tors. eta vs tors. theta energy: -89.674 Dist. restrs. and SS energy: 10.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -1075.911867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.911867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.577773 (E_RNA) where: Base-Base interactions energy: -756.673 where: short stacking energy: -321.411 Base-Backbone interact. energy: -2.109 local terms energy: -318.795390 where: bonds (distance) C4'-P energy: -49.285 bonds (distance) P-C4' energy: -66.106 flat angles C4'-P-C4' energy: -80.481 flat angles P-C4'-P energy: -44.029 tors. eta vs tors. theta energy: -78.894 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -1032.860892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.860892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.187489 (E_RNA) where: Base-Base interactions energy: -736.138 where: short stacking energy: -287.426 Base-Backbone interact. energy: 1.443 local terms energy: -299.492189 where: bonds (distance) C4'-P energy: -58.101 bonds (distance) P-C4' energy: -60.617 flat angles C4'-P-C4' energy: -60.753 flat angles P-C4'-P energy: -43.265 tors. eta vs tors. theta energy: -76.757 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -995.539469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.539469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.747514 (E_RNA) where: Base-Base interactions energy: -709.927 where: short stacking energy: -269.466 Base-Backbone interact. energy: -1.718 local terms energy: -296.102575 where: bonds (distance) C4'-P energy: -52.071 bonds (distance) P-C4' energy: -64.521 flat angles C4'-P-C4' energy: -71.123 flat angles P-C4'-P energy: -46.113 tors. eta vs tors. theta energy: -62.273 Dist. restrs. and SS energy: 12.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1364.679089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.679089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.845540 (E_RNA) where: Base-Base interactions energy: -958.106 where: short stacking energy: -398.262 Base-Backbone interact. energy: -0.650 local terms energy: -409.088961 where: bonds (distance) C4'-P energy: -78.578 bonds (distance) P-C4' energy: -76.290 flat angles C4'-P-C4' energy: -88.699 flat angles P-C4'-P energy: -59.137 tors. eta vs tors. theta energy: -106.386 Dist. restrs. and SS energy: 3.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1328.331619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.331619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.513889 (E_RNA) where: Base-Base interactions energy: -957.287 where: short stacking energy: -378.445 Base-Backbone interact. energy: 0.094 local terms energy: -374.321633 where: bonds (distance) C4'-P energy: -74.479 bonds (distance) P-C4' energy: -67.892 flat angles C4'-P-C4' energy: -80.704 flat angles P-C4'-P energy: -48.947 tors. eta vs tors. theta energy: -102.300 Dist. restrs. and SS energy: 3.182 (S_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: 312 Temperature: 1.000000 Total energy: -1260.158300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.158300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.658161 (E_RNA) where: Base-Base interactions energy: -880.420 where: short stacking energy: -372.723 Base-Backbone interact. energy: -1.544 local terms energy: -379.694077 where: bonds (distance) C4'-P energy: -75.309 bonds (distance) P-C4' energy: -68.187 flat angles C4'-P-C4' energy: -89.237 flat angles P-C4'-P energy: -48.596 tors. eta vs tors. theta energy: -98.366 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -1246.081114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.081114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.497472 (E_RNA) where: Base-Base interactions energy: -880.686 where: short stacking energy: -363.634 Base-Backbone interact. energy: -1.823 local terms energy: -363.989099 where: bonds (distance) C4'-P energy: -68.399 bonds (distance) P-C4' energy: -68.735 flat angles C4'-P-C4' energy: -79.382 flat angles P-C4'-P energy: -47.465 tors. eta vs tors. theta energy: -100.007 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -1190.632305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.632305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.050995 (E_RNA) where: Base-Base interactions energy: -816.207 where: short stacking energy: -337.795 Base-Backbone interact. energy: -1.137 local terms energy: -379.707022 where: bonds (distance) C4'-P energy: -73.249 bonds (distance) P-C4' energy: -69.004 flat angles C4'-P-C4' energy: -82.553 flat angles P-C4'-P energy: -61.608 tors. eta vs tors. theta energy: -93.293 Dist. restrs. and SS energy: 6.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -1142.585237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.585237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.156788 (E_RNA) where: Base-Base interactions energy: -803.496 where: short stacking energy: -329.230 Base-Backbone interact. energy: -0.844 local terms energy: -342.816566 where: bonds (distance) C4'-P energy: -65.810 bonds (distance) P-C4' energy: -73.379 flat angles C4'-P-C4' energy: -68.673 flat angles P-C4'-P energy: -45.961 tors. eta vs tors. theta energy: -88.993 Dist. restrs. and SS energy: 4.572 (S_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: 312 Temperature: 1.200000 Total energy: -1126.641664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.641664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.584064 (E_RNA) where: Base-Base interactions energy: -804.870 where: short stacking energy: -316.776 Base-Backbone interact. energy: 5.262 local terms energy: -328.976954 where: bonds (distance) C4'-P energy: -64.943 bonds (distance) P-C4' energy: -57.430 flat angles C4'-P-C4' energy: -75.591 flat angles P-C4'-P energy: -48.268 tors. eta vs tors. theta energy: -82.745 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -1103.986721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.986721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.819066 (E_RNA) where: Base-Base interactions energy: -814.171 where: short stacking energy: -335.271 Base-Backbone interact. energy: 0.046 local terms energy: -292.694304 where: bonds (distance) C4'-P energy: -49.577 bonds (distance) P-C4' energy: -49.123 flat angles C4'-P-C4' energy: -73.448 flat angles P-C4'-P energy: -37.449 tors. eta vs tors. theta energy: -83.098 Dist. restrs. and SS energy: 2.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -996.068825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.068825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.723245 (E_RNA) where: Base-Base interactions energy: -723.543 where: short stacking energy: -300.778 Base-Backbone interact. energy: 2.662 local terms energy: -287.842328 where: bonds (distance) C4'-P energy: -39.927 bonds (distance) P-C4' energy: -62.914 flat angles C4'-P-C4' energy: -68.462 flat angles P-C4'-P energy: -45.272 tors. eta vs tors. theta energy: -71.267 Dist. restrs. and SS energy: 12.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -1000.737500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.737500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.901332 (E_RNA) where: Base-Base interactions energy: -718.180 where: short stacking energy: -266.161 Base-Backbone interact. energy: 1.182 local terms energy: -284.903082 where: bonds (distance) C4'-P energy: -39.977 bonds (distance) P-C4' energy: -63.038 flat angles C4'-P-C4' energy: -65.671 flat angles P-C4'-P energy: -51.120 tors. eta vs tors. theta energy: -65.097 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1360.087162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.087162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.171501 (E_RNA) where: Base-Base interactions energy: -988.246 where: short stacking energy: -384.906 Base-Backbone interact. energy: -2.536 local terms energy: -373.389555 where: bonds (distance) C4'-P energy: -70.459 bonds (distance) P-C4' energy: -60.028 flat angles C4'-P-C4' energy: -87.821 flat angles P-C4'-P energy: -52.462 tors. eta vs tors. theta energy: -102.619 Dist. restrs. and SS energy: 4.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -1318.044964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.044964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.448124 (E_RNA) where: Base-Base interactions energy: -924.925 where: short stacking energy: -379.769 Base-Backbone interact. energy: -2.406 local terms energy: -393.116653 where: bonds (distance) C4'-P energy: -71.537 bonds (distance) P-C4' energy: -70.542 flat angles C4'-P-C4' energy: -89.415 flat angles P-C4'-P energy: -49.916 tors. eta vs tors. theta energy: -111.707 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -1246.232090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.232090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.678903 (E_RNA) where: Base-Base interactions energy: -856.649 where: short stacking energy: -367.394 Base-Backbone interact. energy: 0.008 local terms energy: -390.038475 where: bonds (distance) C4'-P energy: -78.017 bonds (distance) P-C4' energy: -68.344 flat angles C4'-P-C4' energy: -84.303 flat angles P-C4'-P energy: -61.001 tors. eta vs tors. theta energy: -98.373 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -1255.353095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.353095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.445927 (E_RNA) where: Base-Base interactions energy: -894.515 where: short stacking energy: -360.963 Base-Backbone interact. energy: -0.506 local terms energy: -362.425308 where: bonds (distance) C4'-P energy: -63.395 bonds (distance) P-C4' energy: -65.452 flat angles C4'-P-C4' energy: -82.778 flat angles P-C4'-P energy: -48.806 tors. eta vs tors. theta energy: -101.994 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -1224.788946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.788946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.310767 (E_RNA) where: Base-Base interactions energy: -877.988 where: short stacking energy: -355.014 Base-Backbone interact. energy: -0.579 local terms energy: -351.743847 where: bonds (distance) C4'-P energy: -63.665 bonds (distance) P-C4' energy: -68.330 flat angles C4'-P-C4' energy: -76.210 flat angles P-C4'-P energy: -51.535 tors. eta vs tors. theta energy: -92.004 Dist. restrs. and SS energy: 5.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -1198.404319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.404319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.528677 (E_RNA) where: Base-Base interactions energy: -842.161 where: short stacking energy: -344.331 Base-Backbone interact. energy: -0.118 local terms energy: -357.250031 where: bonds (distance) C4'-P energy: -68.002 bonds (distance) P-C4' energy: -67.465 flat angles C4'-P-C4' energy: -76.890 flat angles P-C4'-P energy: -46.239 tors. eta vs tors. theta energy: -98.655 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -1073.482963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.482963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.705073 (E_RNA) where: Base-Base interactions energy: -761.168 where: short stacking energy: -309.993 Base-Backbone interact. energy: -1.888 local terms energy: -312.649097 where: bonds (distance) C4'-P energy: -62.467 bonds (distance) P-C4' energy: -65.232 flat angles C4'-P-C4' energy: -66.752 flat angles P-C4'-P energy: -40.829 tors. eta vs tors. theta energy: -77.370 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -1096.827034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.827034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.678694 (E_RNA) where: Base-Base interactions energy: -759.319 where: short stacking energy: -325.146 Base-Backbone interact. energy: -1.657 local terms energy: -340.702114 where: bonds (distance) C4'-P energy: -66.518 bonds (distance) P-C4' energy: -68.253 flat angles C4'-P-C4' energy: -70.057 flat angles P-C4'-P energy: -58.801 tors. eta vs tors. theta energy: -77.073 Dist. restrs. and SS energy: 4.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -1015.668173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.668173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.626862 (E_RNA) where: Base-Base interactions energy: -722.500 where: short stacking energy: -298.303 Base-Backbone interact. energy: -0.727 local terms energy: -310.400564 where: bonds (distance) C4'-P energy: -56.227 bonds (distance) P-C4' energy: -57.858 flat angles C4'-P-C4' energy: -66.604 flat angles P-C4'-P energy: -56.001 tors. eta vs tors. theta energy: -73.711 Dist. restrs. and SS energy: 17.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -971.532772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.532772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.497089 (E_RNA) where: Base-Base interactions energy: -684.497 where: short stacking energy: -257.146 Base-Backbone interact. energy: -2.667 local terms energy: -285.333874 where: bonds (distance) C4'-P energy: -47.910 bonds (distance) P-C4' energy: -70.198 flat angles C4'-P-C4' energy: -79.565 flat angles P-C4'-P energy: -35.498 tors. eta vs tors. theta energy: -52.163 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1378.782826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.782826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.310803 (E_RNA) where: Base-Base interactions energy: -991.145 where: short stacking energy: -391.590 Base-Backbone interact. energy: -2.128 local terms energy: -389.037223 where: bonds (distance) C4'-P energy: -67.671 bonds (distance) P-C4' energy: -70.255 flat angles C4'-P-C4' energy: -88.384 flat angles P-C4'-P energy: -58.148 tors. eta vs tors. theta energy: -104.579 Dist. restrs. and SS energy: 3.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1329.489840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.489840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.905462 (E_RNA) where: Base-Base interactions energy: -933.102 where: short stacking energy: -387.050 Base-Backbone interact. energy: 0.338 local terms energy: -400.142289 where: bonds (distance) C4'-P energy: -77.108 bonds (distance) P-C4' energy: -64.748 flat angles C4'-P-C4' energy: -92.374 flat angles P-C4'-P energy: -57.930 tors. eta vs tors. theta energy: -107.982 Dist. restrs. and SS energy: 3.416 (S_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: 314 Temperature: 1.000000 Total energy: -1235.069871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.069871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.051125 (E_RNA) where: Base-Base interactions energy: -863.744 where: short stacking energy: -370.950 Base-Backbone interact. energy: -2.763 local terms energy: -370.544015 where: bonds (distance) C4'-P energy: -66.419 bonds (distance) P-C4' energy: -75.470 flat angles C4'-P-C4' energy: -74.814 flat angles P-C4'-P energy: -54.868 tors. eta vs tors. theta energy: -98.973 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -1237.053814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.053814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.838160 (E_RNA) where: Base-Base interactions energy: -872.079 where: short stacking energy: -370.549 Base-Backbone interact. energy: -1.821 local terms energy: -364.938815 where: bonds (distance) C4'-P energy: -68.766 bonds (distance) P-C4' energy: -75.456 flat angles C4'-P-C4' energy: -78.524 flat angles P-C4'-P energy: -39.543 tors. eta vs tors. theta energy: -102.649 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -1222.476781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.476781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.851936 (E_RNA) where: Base-Base interactions energy: -881.084 where: short stacking energy: -354.642 Base-Backbone interact. energy: 0.323 local terms energy: -347.090758 where: bonds (distance) C4'-P energy: -66.034 bonds (distance) P-C4' energy: -67.219 flat angles C4'-P-C4' energy: -72.223 flat angles P-C4'-P energy: -46.626 tors. eta vs tors. theta energy: -94.989 Dist. restrs. and SS energy: 5.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -1164.238688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.238688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.512178 (E_RNA) where: Base-Base interactions energy: -838.465 where: short stacking energy: -333.649 Base-Backbone interact. energy: -2.490 local terms energy: -325.556893 where: bonds (distance) C4'-P energy: -59.953 bonds (distance) P-C4' energy: -71.473 flat angles C4'-P-C4' energy: -69.834 flat angles P-C4'-P energy: -47.281 tors. eta vs tors. theta energy: -77.016 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -1106.524559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.524559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.437278 (E_RNA) where: Base-Base interactions energy: -786.202 where: short stacking energy: -322.947 Base-Backbone interact. energy: 0.800 local terms energy: -323.035833 where: bonds (distance) C4'-P energy: -54.632 bonds (distance) P-C4' energy: -71.849 flat angles C4'-P-C4' energy: -63.239 flat angles P-C4'-P energy: -48.364 tors. eta vs tors. theta energy: -84.952 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -1041.866114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.866114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.317796 (E_RNA) where: Base-Base interactions energy: -740.973 where: short stacking energy: -301.419 Base-Backbone interact. energy: -1.226 local terms energy: -305.118049 where: bonds (distance) C4'-P energy: -56.415 bonds (distance) P-C4' energy: -57.511 flat angles C4'-P-C4' energy: -71.282 flat angles P-C4'-P energy: -46.292 tors. eta vs tors. theta energy: -73.617 Dist. restrs. and SS energy: 5.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -1039.358110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.358110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.310046 (E_RNA) where: Base-Base interactions energy: -746.563 where: short stacking energy: -294.486 Base-Backbone interact. energy: -1.973 local terms energy: -299.773681 where: bonds (distance) C4'-P energy: -52.917 bonds (distance) P-C4' energy: -62.873 flat angles C4'-P-C4' energy: -73.439 flat angles P-C4'-P energy: -45.252 tors. eta vs tors. theta energy: -65.292 Dist. restrs. and SS energy: 8.952 (S_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: 314 Temperature: 1.350000 Total energy: -963.051910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.051910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.129395 (E_RNA) where: Base-Base interactions energy: -681.743 where: short stacking energy: -271.349 Base-Backbone interact. energy: -2.159 local terms energy: -287.227409 where: bonds (distance) C4'-P energy: -68.252 bonds (distance) P-C4' energy: -56.299 flat angles C4'-P-C4' energy: -58.893 flat angles P-C4'-P energy: -39.471 tors. eta vs tors. theta energy: -64.312 Dist. restrs. and SS energy: 8.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1372.708860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.708860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.748445 (E_RNA) where: Base-Base interactions energy: -967.577 where: short stacking energy: -372.544 Base-Backbone interact. energy: -2.511 local terms energy: -404.660444 where: bonds (distance) C4'-P energy: -78.333 bonds (distance) P-C4' energy: -78.415 flat angles C4'-P-C4' energy: -89.924 flat angles P-C4'-P energy: -59.173 tors. eta vs tors. theta energy: -98.815 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1326.575032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.575032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.997438 (E_RNA) where: Base-Base interactions energy: -934.885 where: short stacking energy: -388.829 Base-Backbone interact. energy: -1.043 local terms energy: -394.070146 where: bonds (distance) C4'-P energy: -67.280 bonds (distance) P-C4' energy: -71.759 flat angles C4'-P-C4' energy: -87.682 flat angles P-C4'-P energy: -55.471 tors. eta vs tors. theta energy: -111.878 Dist. restrs. and SS energy: 3.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -1290.483257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.483257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.284178 (E_RNA) where: Base-Base interactions energy: -906.190 where: short stacking energy: -396.661 Base-Backbone interact. energy: 0.093 local terms energy: -385.186999 where: bonds (distance) C4'-P energy: -70.647 bonds (distance) P-C4' energy: -72.907 flat angles C4'-P-C4' energy: -84.614 flat angles P-C4'-P energy: -53.592 tors. eta vs tors. theta energy: -103.426 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -1271.154434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.154434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.122061 (E_RNA) where: Base-Base interactions energy: -897.559 where: short stacking energy: -360.104 Base-Backbone interact. energy: -0.457 local terms energy: -374.106813 where: bonds (distance) C4'-P energy: -71.991 bonds (distance) P-C4' energy: -75.427 flat angles C4'-P-C4' energy: -83.928 flat angles P-C4'-P energy: -53.305 tors. eta vs tors. theta energy: -89.455 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -1199.065607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.065607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.066517 (E_RNA) where: Base-Base interactions energy: -856.157 where: short stacking energy: -346.273 Base-Backbone interact. energy: -1.211 local terms energy: -347.698236 where: bonds (distance) C4'-P energy: -63.499 bonds (distance) P-C4' energy: -73.402 flat angles C4'-P-C4' energy: -78.659 flat angles P-C4'-P energy: -54.391 tors. eta vs tors. theta energy: -77.748 Dist. restrs. and SS energy: 6.001 (S_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: 315 Temperature: 1.150000 Total energy: -1189.028957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.028957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.742727 (E_RNA) where: Base-Base interactions energy: -848.821 where: short stacking energy: -328.927 Base-Backbone interact. energy: -2.131 local terms energy: -340.790901 where: bonds (distance) C4'-P energy: -63.528 bonds (distance) P-C4' energy: -70.491 flat angles C4'-P-C4' energy: -76.405 flat angles P-C4'-P energy: -47.565 tors. eta vs tors. theta energy: -82.802 Dist. restrs. and SS energy: 2.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -1093.236912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.236912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.775664 (E_RNA) where: Base-Base interactions energy: -763.926 where: short stacking energy: -327.789 Base-Backbone interact. energy: -0.472 local terms energy: -332.377214 where: bonds (distance) C4'-P energy: -58.701 bonds (distance) P-C4' energy: -61.584 flat angles C4'-P-C4' energy: -72.339 flat angles P-C4'-P energy: -50.692 tors. eta vs tors. theta energy: -89.062 Dist. restrs. and SS energy: 3.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -1074.137024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.137024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.284374 (E_RNA) where: Base-Base interactions energy: -756.670 where: short stacking energy: -293.254 Base-Backbone interact. energy: -0.559 local terms energy: -323.055389 where: bonds (distance) C4'-P energy: -75.412 bonds (distance) P-C4' energy: -65.054 flat angles C4'-P-C4' energy: -63.486 flat angles P-C4'-P energy: -43.898 tors. eta vs tors. theta energy: -75.206 Dist. restrs. and SS energy: 6.147 (S_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: -1041.516756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.516756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.358541 (E_RNA) where: Base-Base interactions energy: -744.222 where: short stacking energy: -296.680 Base-Backbone interact. energy: -1.403 local terms energy: -296.734362 where: bonds (distance) C4'-P energy: -53.950 bonds (distance) P-C4' energy: -57.152 flat angles C4'-P-C4' energy: -62.749 flat angles P-C4'-P energy: -45.730 tors. eta vs tors. theta energy: -77.154 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -983.079712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.079712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.895860 (E_RNA) where: Base-Base interactions energy: -670.010 where: short stacking energy: -266.752 Base-Backbone interact. energy: -1.141 local terms energy: -314.745535 where: bonds (distance) C4'-P energy: -62.601 bonds (distance) P-C4' energy: -70.065 flat angles C4'-P-C4' energy: -63.071 flat angles P-C4'-P energy: -49.851 tors. eta vs tors. theta energy: -69.156 Dist. restrs. and SS energy: 2.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1359.360825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.360825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.037018 (E_RNA) where: Base-Base interactions energy: -967.538 where: short stacking energy: -392.203 Base-Backbone interact. energy: 1.504 local terms energy: -397.003517 where: bonds (distance) C4'-P energy: -66.202 bonds (distance) P-C4' energy: -78.538 flat angles C4'-P-C4' energy: -84.993 flat angles P-C4'-P energy: -60.141 tors. eta vs tors. theta energy: -107.129 Dist. restrs. and SS energy: 3.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1346.290251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.290251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.925180 (E_RNA) where: Base-Base interactions energy: -941.671 where: short stacking energy: -391.740 Base-Backbone interact. energy: -1.069 local terms energy: -407.185506 where: bonds (distance) C4'-P energy: -70.351 bonds (distance) P-C4' energy: -84.791 flat angles C4'-P-C4' energy: -86.515 flat angles P-C4'-P energy: -56.060 tors. eta vs tors. theta energy: -109.468 Dist. restrs. and SS energy: 3.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -1277.291184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.291184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.778941 (E_RNA) where: Base-Base interactions energy: -905.439 where: short stacking energy: -362.478 Base-Backbone interact. energy: -0.402 local terms energy: -371.937835 where: bonds (distance) C4'-P energy: -70.950 bonds (distance) P-C4' energy: -73.861 flat angles C4'-P-C4' energy: -78.377 flat angles P-C4'-P energy: -49.888 tors. eta vs tors. theta energy: -98.863 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -1203.125739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.125739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.945256 (E_RNA) where: Base-Base interactions energy: -848.195 where: short stacking energy: -335.740 Base-Backbone interact. energy: -2.281 local terms energy: -353.468900 where: bonds (distance) C4'-P energy: -73.647 bonds (distance) P-C4' energy: -78.656 flat angles C4'-P-C4' energy: -71.353 flat angles P-C4'-P energy: -41.683 tors. eta vs tors. theta energy: -88.131 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -1217.577347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.577347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.740235 (E_RNA) where: Base-Base interactions energy: -848.521 where: short stacking energy: -344.558 Base-Backbone interact. energy: -2.593 local terms energy: -373.626179 where: bonds (distance) C4'-P energy: -75.929 bonds (distance) P-C4' energy: -63.698 flat angles C4'-P-C4' energy: -82.027 flat angles P-C4'-P energy: -56.332 tors. eta vs tors. theta energy: -95.640 Dist. restrs. and SS energy: 7.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -1171.398396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.398396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.810471 (E_RNA) where: Base-Base interactions energy: -837.115 where: short stacking energy: -350.701 Base-Backbone interact. energy: -1.580 local terms energy: -335.115959 where: bonds (distance) C4'-P energy: -65.372 bonds (distance) P-C4' energy: -59.712 flat angles C4'-P-C4' energy: -76.170 flat angles P-C4'-P energy: -39.453 tors. eta vs tors. theta energy: -94.411 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -1108.418741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.418741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.374585 (E_RNA) where: Base-Base interactions energy: -762.849 where: short stacking energy: -315.528 Base-Backbone interact. energy: -1.598 local terms energy: -345.927630 where: bonds (distance) C4'-P energy: -69.174 bonds (distance) P-C4' energy: -73.158 flat angles C4'-P-C4' energy: -77.407 flat angles P-C4'-P energy: -39.929 tors. eta vs tors. theta energy: -86.258 Dist. restrs. and SS energy: 1.956 (S_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: 316 Temperature: 1.250000 Total energy: -1035.532604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.532604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.471420 (E_RNA) where: Base-Base interactions energy: -752.026 where: short stacking energy: -293.293 Base-Backbone interact. energy: 1.516 local terms energy: -293.961670 where: bonds (distance) C4'-P energy: -64.573 bonds (distance) P-C4' energy: -63.382 flat angles C4'-P-C4' energy: -64.535 flat angles P-C4'-P energy: -35.725 tors. eta vs tors. theta energy: -65.746 Dist. restrs. and SS energy: 8.939 (S_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: -1038.851012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.851012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.103568 (E_RNA) where: Base-Base interactions energy: -712.094 where: short stacking energy: -287.772 Base-Backbone interact. energy: -0.059 local terms energy: -327.950964 where: bonds (distance) C4'-P energy: -71.298 bonds (distance) P-C4' energy: -68.458 flat angles C4'-P-C4' energy: -69.901 flat angles P-C4'-P energy: -50.819 tors. eta vs tors. theta energy: -67.475 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -984.796517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.796517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.940225 (E_RNA) where: Base-Base interactions energy: -709.212 where: short stacking energy: -297.936 Base-Backbone interact. energy: 2.494 local terms energy: -281.221730 where: bonds (distance) C4'-P energy: -54.451 bonds (distance) P-C4' energy: -63.033 flat angles C4'-P-C4' energy: -68.365 flat angles P-C4'-P energy: -28.357 tors. eta vs tors. theta energy: -67.016 Dist. restrs. and SS energy: 3.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1356.695055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.695055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.433460 (E_RNA) where: Base-Base interactions energy: -983.925 where: short stacking energy: -386.756 Base-Backbone interact. energy: -0.743 local terms energy: -376.764802 where: bonds (distance) C4'-P energy: -69.438 bonds (distance) P-C4' energy: -83.587 flat angles C4'-P-C4' energy: -74.535 flat angles P-C4'-P energy: -52.258 tors. eta vs tors. theta energy: -96.947 Dist. restrs. and SS energy: 4.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1309.878906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.878906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.132721 (E_RNA) where: Base-Base interactions energy: -922.801 where: short stacking energy: -393.321 Base-Backbone interact. energy: -1.191 local terms energy: -387.140762 where: bonds (distance) C4'-P energy: -71.415 bonds (distance) P-C4' energy: -73.283 flat angles C4'-P-C4' energy: -85.632 flat angles P-C4'-P energy: -49.802 tors. eta vs tors. theta energy: -107.008 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -1294.387752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.387752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.916235 (E_RNA) where: Base-Base interactions energy: -918.585 where: short stacking energy: -391.016 Base-Backbone interact. energy: -2.048 local terms energy: -379.283375 where: bonds (distance) C4'-P energy: -71.574 bonds (distance) P-C4' energy: -64.076 flat angles C4'-P-C4' energy: -85.458 flat angles P-C4'-P energy: -53.746 tors. eta vs tors. theta energy: -104.430 Dist. restrs. and SS energy: 5.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -1223.902917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.902917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.739178 (E_RNA) where: Base-Base interactions energy: -860.104 where: short stacking energy: -336.691 Base-Backbone interact. energy: -1.488 local terms energy: -365.147789 where: bonds (distance) C4'-P energy: -69.101 bonds (distance) P-C4' energy: -75.443 flat angles C4'-P-C4' energy: -77.546 flat angles P-C4'-P energy: -50.088 tors. eta vs tors. theta energy: -92.970 Dist. restrs. and SS energy: 2.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -1196.988908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.988908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.806830 (E_RNA) where: Base-Base interactions energy: -840.875 where: short stacking energy: -329.324 Base-Backbone interact. energy: -1.702 local terms energy: -356.230122 where: bonds (distance) C4'-P energy: -55.554 bonds (distance) P-C4' energy: -65.543 flat angles C4'-P-C4' energy: -77.881 flat angles P-C4'-P energy: -62.724 tors. eta vs tors. theta energy: -94.529 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -1124.893370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.893370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.372136 (E_RNA) where: Base-Base interactions energy: -784.159 where: short stacking energy: -321.698 Base-Backbone interact. energy: -0.346 local terms energy: -342.867233 where: bonds (distance) C4'-P energy: -66.927 bonds (distance) P-C4' energy: -67.889 flat angles C4'-P-C4' energy: -75.393 flat angles P-C4'-P energy: -42.299 tors. eta vs tors. theta energy: -90.359 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -1152.471276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.471276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.250228 (E_RNA) where: Base-Base interactions energy: -827.273 where: short stacking energy: -340.176 Base-Backbone interact. energy: -1.776 local terms energy: -326.201109 where: bonds (distance) C4'-P energy: -66.690 bonds (distance) P-C4' energy: -63.863 flat angles C4'-P-C4' energy: -76.515 flat angles P-C4'-P energy: -30.080 tors. eta vs tors. theta energy: -89.054 Dist. restrs. and SS energy: 2.779 (S_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: 317 Temperature: 1.250000 Total energy: -1039.877617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.877617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.541087 (E_RNA) where: Base-Base interactions energy: -755.409 where: short stacking energy: -314.181 Base-Backbone interact. energy: -0.522 local terms energy: -291.609426 where: bonds (distance) C4'-P energy: -51.770 bonds (distance) P-C4' energy: -55.571 flat angles C4'-P-C4' energy: -79.312 flat angles P-C4'-P energy: -37.725 tors. eta vs tors. theta energy: -67.233 Dist. restrs. and SS energy: 7.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -1012.420540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.420540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.824635 (E_RNA) where: Base-Base interactions energy: -695.198 where: short stacking energy: -287.242 Base-Backbone interact. energy: -0.927 local terms energy: -322.700100 where: bonds (distance) C4'-P energy: -67.128 bonds (distance) P-C4' energy: -57.202 flat angles C4'-P-C4' energy: -72.336 flat angles P-C4'-P energy: -49.813 tors. eta vs tors. theta energy: -76.221 Dist. restrs. and SS energy: 6.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -938.329876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.329876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.379326 (E_RNA) where: Base-Base interactions energy: -664.041 where: short stacking energy: -252.266 Base-Backbone interact. energy: 0.077 local terms energy: -276.415346 where: bonds (distance) C4'-P energy: -46.251 bonds (distance) P-C4' energy: -64.761 flat angles C4'-P-C4' energy: -64.420 flat angles P-C4'-P energy: -45.776 tors. eta vs tors. theta energy: -55.207 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1358.687914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.687914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.617242 (E_RNA) where: Base-Base interactions energy: -964.525 where: short stacking energy: -375.472 Base-Backbone interact. energy: -2.100 local terms energy: -394.991734 where: bonds (distance) C4'-P energy: -81.579 bonds (distance) P-C4' energy: -66.090 flat angles C4'-P-C4' energy: -78.279 flat angles P-C4'-P energy: -69.793 tors. eta vs tors. theta energy: -99.251 Dist. restrs. and SS energy: 2.929 (S_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: 318 Temperature: 0.950000 Total energy: -1324.001881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.001881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.112122 (E_RNA) where: Base-Base interactions energy: -921.339 where: short stacking energy: -381.118 Base-Backbone interact. energy: -2.097 local terms energy: -401.676227 where: bonds (distance) C4'-P energy: -61.948 bonds (distance) P-C4' energy: -83.648 flat angles C4'-P-C4' energy: -90.504 flat angles P-C4'-P energy: -58.490 tors. eta vs tors. theta energy: -107.087 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -1298.101018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.101018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.190440 (E_RNA) where: Base-Base interactions energy: -915.671 where: short stacking energy: -370.770 Base-Backbone interact. energy: -2.510 local terms energy: -384.009517 where: bonds (distance) C4'-P energy: -70.143 bonds (distance) P-C4' energy: -69.631 flat angles C4'-P-C4' energy: -85.017 flat angles P-C4'-P energy: -58.727 tors. eta vs tors. theta energy: -100.491 Dist. restrs. and SS energy: 4.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -1255.308826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.308826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.003706 (E_RNA) where: Base-Base interactions energy: -881.678 where: short stacking energy: -390.002 Base-Backbone interact. energy: 3.438 local terms energy: -377.763933 where: bonds (distance) C4'-P energy: -64.064 bonds (distance) P-C4' energy: -73.522 flat angles C4'-P-C4' energy: -86.092 flat angles P-C4'-P energy: -50.773 tors. eta vs tors. theta energy: -103.313 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -1192.539590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.539590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.124277 (E_RNA) where: Base-Base interactions energy: -823.216 where: short stacking energy: -346.016 Base-Backbone interact. energy: -2.104 local terms energy: -368.804169 where: bonds (distance) C4'-P energy: -73.226 bonds (distance) P-C4' energy: -67.487 flat angles C4'-P-C4' energy: -81.923 flat angles P-C4'-P energy: -52.408 tors. eta vs tors. theta energy: -93.760 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -1143.009586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.009586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.122678 (E_RNA) where: Base-Base interactions energy: -801.760 where: short stacking energy: -348.860 Base-Backbone interact. energy: -2.077 local terms energy: -340.285607 where: bonds (distance) C4'-P energy: -62.053 bonds (distance) P-C4' energy: -63.628 flat angles C4'-P-C4' energy: -69.480 flat angles P-C4'-P energy: -54.438 tors. eta vs tors. theta energy: -90.687 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -1176.167143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.167143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.156192 (E_RNA) where: Base-Base interactions energy: -836.427 where: short stacking energy: -333.375 Base-Backbone interact. energy: -1.245 local terms energy: -341.484813 where: bonds (distance) C4'-P energy: -69.205 bonds (distance) P-C4' energy: -71.156 flat angles C4'-P-C4' energy: -73.341 flat angles P-C4'-P energy: -46.428 tors. eta vs tors. theta energy: -81.355 Dist. restrs. and SS energy: 2.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -1056.163637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.163637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.246556 (E_RNA) where: Base-Base interactions energy: -762.993 where: short stacking energy: -325.907 Base-Backbone interact. energy: -0.638 local terms energy: -300.615934 where: bonds (distance) C4'-P energy: -59.228 bonds (distance) P-C4' energy: -60.283 flat angles C4'-P-C4' energy: -71.170 flat angles P-C4'-P energy: -35.753 tors. eta vs tors. theta energy: -74.182 Dist. restrs. and SS energy: 8.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -1002.244361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.244361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.206450 (E_RNA) where: Base-Base interactions energy: -704.022 where: short stacking energy: -296.452 Base-Backbone interact. energy: 1.458 local terms energy: -305.642718 where: bonds (distance) C4'-P energy: -47.502 bonds (distance) P-C4' energy: -66.935 flat angles C4'-P-C4' energy: -67.467 flat angles P-C4'-P energy: -54.584 tors. eta vs tors. theta energy: -69.155 Dist. restrs. and SS energy: 5.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -965.373015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.373015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.352069 (E_RNA) where: Base-Base interactions energy: -668.270 where: short stacking energy: -262.670 Base-Backbone interact. energy: -1.828 local terms energy: -299.254004 where: bonds (distance) C4'-P energy: -53.910 bonds (distance) P-C4' energy: -65.825 flat angles C4'-P-C4' energy: -69.155 flat angles P-C4'-P energy: -44.237 tors. eta vs tors. theta energy: -66.127 Dist. restrs. and SS energy: 3.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1359.253782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.253782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.021203 (E_RNA) where: Base-Base interactions energy: -960.489 where: short stacking energy: -383.726 Base-Backbone interact. energy: -0.807 local terms energy: -401.724744 where: bonds (distance) C4'-P energy: -75.469 bonds (distance) P-C4' energy: -76.939 flat angles C4'-P-C4' energy: -81.254 flat angles P-C4'-P energy: -56.039 tors. eta vs tors. theta energy: -112.024 Dist. restrs. and SS energy: 3.767 (S_DIST_RNA) chem. 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: -1315.536582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.536582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.108393 (E_RNA) where: Base-Base interactions energy: -920.474 where: short stacking energy: -374.003 Base-Backbone interact. energy: 1.750 local terms energy: -399.384966 where: bonds (distance) C4'-P energy: -78.177 bonds (distance) P-C4' energy: -77.622 flat angles C4'-P-C4' energy: -81.581 flat angles P-C4'-P energy: -60.735 tors. eta vs tors. theta energy: -101.271 Dist. restrs. and SS energy: 2.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -1312.728379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.728379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.274745 (E_RNA) where: Base-Base interactions energy: -945.504 where: short stacking energy: -381.041 Base-Backbone interact. energy: 1.569 local terms energy: -369.339628 where: bonds (distance) C4'-P energy: -67.597 bonds (distance) P-C4' energy: -69.216 flat angles C4'-P-C4' energy: -79.734 flat angles P-C4'-P energy: -47.004 tors. eta vs tors. theta energy: -105.788 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -1244.291521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.291521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.055808 (E_RNA) where: Base-Base interactions energy: -875.086 where: short stacking energy: -357.991 Base-Backbone interact. energy: -1.271 local terms energy: -369.698725 where: bonds (distance) C4'-P energy: -67.599 bonds (distance) P-C4' energy: -73.710 flat angles C4'-P-C4' energy: -81.133 flat angles P-C4'-P energy: -52.441 tors. eta vs tors. theta energy: -94.816 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -1206.603556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.603556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.814267 (E_RNA) where: Base-Base interactions energy: -858.186 where: short stacking energy: -366.980 Base-Backbone interact. energy: -1.948 local terms energy: -347.680452 where: bonds (distance) C4'-P energy: -61.772 bonds (distance) P-C4' energy: -61.430 flat angles C4'-P-C4' energy: -76.873 flat angles P-C4'-P energy: -49.086 tors. eta vs tors. theta energy: -98.519 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -1209.020901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.020901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.934354 (E_RNA) where: Base-Base interactions energy: -869.996 where: short stacking energy: -360.025 Base-Backbone interact. energy: -0.765 local terms energy: -340.173149 where: bonds (distance) C4'-P energy: -58.691 bonds (distance) P-C4' energy: -59.192 flat angles C4'-P-C4' energy: -77.349 flat angles P-C4'-P energy: -50.751 tors. eta vs tors. theta energy: -94.190 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -1100.363047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.363047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.218708 (E_RNA) where: Base-Base interactions energy: -797.288 where: short stacking energy: -326.368 Base-Backbone interact. energy: -0.113 local terms energy: -303.817249 where: bonds (distance) C4'-P energy: -44.189 bonds (distance) P-C4' energy: -61.186 flat angles C4'-P-C4' energy: -64.165 flat angles P-C4'-P energy: -44.187 tors. eta vs tors. theta energy: -90.091 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -1058.672981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.672981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.371925 (E_RNA) where: Base-Base interactions energy: -737.058 where: short stacking energy: -303.178 Base-Backbone interact. energy: -0.712 local terms energy: -324.602112 where: bonds (distance) C4'-P energy: -70.398 bonds (distance) P-C4' energy: -55.785 flat angles C4'-P-C4' energy: -75.079 flat angles P-C4'-P energy: -46.822 tors. eta vs tors. theta energy: -76.518 Dist. restrs. and SS energy: 3.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -996.799358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.799358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.932026 (E_RNA) where: Base-Base interactions energy: -717.379 where: short stacking energy: -278.432 Base-Backbone interact. energy: 2.772 local terms energy: -284.324691 where: bonds (distance) C4'-P energy: -61.562 bonds (distance) P-C4' energy: -72.995 flat angles C4'-P-C4' energy: -52.051 flat angles P-C4'-P energy: -35.723 tors. eta vs tors. theta energy: -61.995 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -899.951436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.951436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.134947 (E_RNA) where: Base-Base interactions energy: -643.456 where: short stacking energy: -251.430 Base-Backbone interact. energy: 1.124 local terms energy: -260.803355 where: bonds (distance) C4'-P energy: -52.493 bonds (distance) P-C4' energy: -74.620 flat angles C4'-P-C4' energy: -57.640 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -47.939 Dist. restrs. and SS energy: 3.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1365.555829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.555829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.550117 (E_RNA) where: Base-Base interactions energy: -978.506 where: short stacking energy: -398.463 Base-Backbone interact. energy: -0.998 local terms energy: -389.045687 where: bonds (distance) C4'-P energy: -77.034 bonds (distance) P-C4' energy: -66.322 flat angles C4'-P-C4' energy: -88.089 flat angles P-C4'-P energy: -43.871 tors. eta vs tors. theta energy: -113.730 Dist. restrs. and SS energy: 2.994 (S_DIST_RNA) chem. 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: -1324.107489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.107489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.622441 (E_RNA) where: Base-Base interactions energy: -919.129 where: short stacking energy: -392.042 Base-Backbone interact. energy: -0.187 local terms energy: -407.306665 where: bonds (distance) C4'-P energy: -70.633 bonds (distance) P-C4' energy: -70.913 flat angles C4'-P-C4' energy: -95.966 flat angles P-C4'-P energy: -58.136 tors. eta vs tors. theta energy: -111.660 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -1300.983688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.983688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.798622 (E_RNA) where: Base-Base interactions energy: -925.904 where: short stacking energy: -382.917 Base-Backbone interact. energy: -1.302 local terms energy: -374.592781 where: bonds (distance) C4'-P energy: -70.152 bonds (distance) P-C4' energy: -68.496 flat angles C4'-P-C4' energy: -73.016 flat angles P-C4'-P energy: -59.140 tors. eta vs tors. theta energy: -103.789 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -1274.966122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.966122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.764051 (E_RNA) where: Base-Base interactions energy: -905.426 where: short stacking energy: -382.729 Base-Backbone interact. energy: 2.092 local terms energy: -373.430518 where: bonds (distance) C4'-P energy: -67.188 bonds (distance) P-C4' energy: -73.117 flat angles C4'-P-C4' energy: -77.647 flat angles P-C4'-P energy: -47.729 tors. eta vs tors. theta energy: -107.749 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -1230.113918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.113918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.399769 (E_RNA) where: Base-Base interactions energy: -873.949 where: short stacking energy: -351.970 Base-Backbone interact. energy: -0.687 local terms energy: -357.763517 where: bonds (distance) C4'-P energy: -67.817 bonds (distance) P-C4' energy: -70.061 flat angles C4'-P-C4' energy: -78.201 flat angles P-C4'-P energy: -53.818 tors. eta vs tors. theta energy: -87.868 Dist. restrs. and SS energy: 2.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -1164.794914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.794914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.729613 (E_RNA) where: Base-Base interactions energy: -827.177 where: short stacking energy: -340.208 Base-Backbone interact. energy: 2.236 local terms energy: -340.787811 where: bonds (distance) C4'-P energy: -62.508 bonds (distance) P-C4' energy: -69.418 flat angles C4'-P-C4' energy: -78.231 flat angles P-C4'-P energy: -47.787 tors. eta vs tors. theta energy: -82.845 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -1105.329188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.329188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.227284 (E_RNA) where: Base-Base interactions energy: -797.271 where: short stacking energy: -321.708 Base-Backbone interact. energy: 2.435 local terms energy: -312.391848 where: bonds (distance) C4'-P energy: -59.381 bonds (distance) P-C4' energy: -53.163 flat angles C4'-P-C4' energy: -73.559 flat angles P-C4'-P energy: -42.774 tors. eta vs tors. theta energy: -83.515 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -1081.293918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.293918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.389146 (E_RNA) where: Base-Base interactions energy: -760.048 where: short stacking energy: -320.496 Base-Backbone interact. energy: 4.306 local terms energy: -329.646466 where: bonds (distance) C4'-P energy: -59.432 bonds (distance) P-C4' energy: -60.191 flat angles C4'-P-C4' energy: -71.740 flat angles P-C4'-P energy: -50.831 tors. eta vs tors. theta energy: -87.453 Dist. restrs. and SS energy: 4.095 (S_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: 320 Temperature: 1.300000 Total energy: -1041.303559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.303559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.851334 (E_RNA) where: Base-Base interactions energy: -720.888 where: short stacking energy: -296.834 Base-Backbone interact. energy: -2.275 local terms energy: -320.688086 where: bonds (distance) C4'-P energy: -57.575 bonds (distance) P-C4' energy: -70.226 flat angles C4'-P-C4' energy: -73.870 flat angles P-C4'-P energy: -45.805 tors. eta vs tors. theta energy: -73.212 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -964.834378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.834378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.057497 (E_RNA) where: Base-Base interactions energy: -682.750 where: short stacking energy: -284.021 Base-Backbone interact. energy: -1.812 local terms energy: -289.495221 where: bonds (distance) C4'-P energy: -56.393 bonds (distance) P-C4' energy: -58.087 flat angles C4'-P-C4' energy: -68.396 flat angles P-C4'-P energy: -38.109 tors. eta vs tors. theta energy: -68.512 Dist. restrs. and SS energy: 9.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1364.236956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.236956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.867817 (E_RNA) where: Base-Base interactions energy: -960.992 where: short stacking energy: -385.187 Base-Backbone interact. energy: -2.833 local terms energy: -403.043037 where: bonds (distance) C4'-P energy: -77.400 bonds (distance) P-C4' energy: -68.534 flat angles C4'-P-C4' energy: -90.235 flat angles P-C4'-P energy: -55.699 tors. eta vs tors. theta energy: -111.175 Dist. restrs. and SS energy: 2.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1331.679838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.679838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.711525 (E_RNA) where: Base-Base interactions energy: -932.011 where: short stacking energy: -386.133 Base-Backbone interact. energy: -0.370 local terms energy: -400.330635 where: bonds (distance) C4'-P energy: -78.071 bonds (distance) P-C4' energy: -75.353 flat angles C4'-P-C4' energy: -86.351 flat angles P-C4'-P energy: -51.797 tors. eta vs tors. theta energy: -108.759 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -1299.261218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.261218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.803510 (E_RNA) where: Base-Base interactions energy: -895.957 where: short stacking energy: -370.404 Base-Backbone interact. energy: -2.068 local terms energy: -403.779123 where: bonds (distance) C4'-P energy: -66.602 bonds (distance) P-C4' energy: -78.288 flat angles C4'-P-C4' energy: -84.104 flat angles P-C4'-P energy: -62.251 tors. eta vs tors. theta energy: -112.535 Dist. restrs. and SS energy: 2.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -1232.104147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.104147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.581687 (E_RNA) where: Base-Base interactions energy: -883.867 where: short stacking energy: -358.187 Base-Backbone interact. energy: -1.187 local terms energy: -349.527716 where: bonds (distance) C4'-P energy: -71.534 bonds (distance) P-C4' energy: -73.768 flat angles C4'-P-C4' energy: -70.671 flat angles P-C4'-P energy: -45.962 tors. eta vs tors. theta energy: -87.593 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -1226.371667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.371667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.591549 (E_RNA) where: Base-Base interactions energy: -861.739 where: short stacking energy: -341.299 Base-Backbone interact. energy: -0.895 local terms energy: -367.957417 where: bonds (distance) C4'-P energy: -63.143 bonds (distance) P-C4' energy: -66.968 flat angles C4'-P-C4' energy: -79.385 flat angles P-C4'-P energy: -50.984 tors. eta vs tors. theta energy: -107.477 Dist. restrs. and SS energy: 4.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -1125.980780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.980780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.762385 (E_RNA) where: Base-Base interactions energy: -792.103 where: short stacking energy: -325.288 Base-Backbone interact. energy: 2.189 local terms energy: -336.848482 where: bonds (distance) C4'-P energy: -67.775 bonds (distance) P-C4' energy: -71.302 flat angles C4'-P-C4' energy: -72.562 flat angles P-C4'-P energy: -37.221 tors. eta vs tors. theta energy: -87.988 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -1137.227839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.227839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.003902 (E_RNA) where: Base-Base interactions energy: -822.423 where: short stacking energy: -315.142 Base-Backbone interact. energy: 1.414 local terms energy: -317.995461 where: bonds (distance) C4'-P energy: -60.952 bonds (distance) P-C4' energy: -65.385 flat angles C4'-P-C4' energy: -62.881 flat angles P-C4'-P energy: -41.378 tors. eta vs tors. theta energy: -87.398 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -1053.330699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.330699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.890329 (E_RNA) where: Base-Base interactions energy: -743.310 where: short stacking energy: -300.349 Base-Backbone interact. energy: -0.002 local terms energy: -310.578515 where: bonds (distance) C4'-P energy: -43.244 bonds (distance) P-C4' energy: -73.426 flat angles C4'-P-C4' energy: -71.535 flat angles P-C4'-P energy: -41.334 tors. eta vs tors. theta energy: -81.039 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -1021.275832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.275832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.949493 (E_RNA) where: Base-Base interactions energy: -731.571 where: short stacking energy: -310.189 Base-Backbone interact. energy: 3.440 local terms energy: -300.818979 where: bonds (distance) C4'-P energy: -55.206 bonds (distance) P-C4' energy: -58.481 flat angles C4'-P-C4' energy: -73.183 flat angles P-C4'-P energy: -33.272 tors. eta vs tors. theta energy: -80.677 Dist. restrs. and SS energy: 7.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -990.999936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.999936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.943982 (E_RNA) where: Base-Base interactions energy: -725.421 where: short stacking energy: -299.339 Base-Backbone interact. energy: -2.214 local terms energy: -266.308747 where: bonds (distance) C4'-P energy: -42.744 bonds (distance) P-C4' energy: -52.298 flat angles C4'-P-C4' energy: -56.686 flat angles P-C4'-P energy: -40.365 tors. eta vs tors. theta energy: -74.215 Dist. restrs. and SS energy: 2.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1356.797719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.797719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.999514 (E_RNA) where: Base-Base interactions energy: -963.156 where: short stacking energy: -392.219 Base-Backbone interact. energy: -4.039 local terms energy: -392.803979 where: bonds (distance) C4'-P energy: -72.775 bonds (distance) P-C4' energy: -73.888 flat angles C4'-P-C4' energy: -83.914 flat angles P-C4'-P energy: -49.300 tors. eta vs tors. theta energy: -112.927 Dist. restrs. and SS energy: 3.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1340.139103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.139103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.209253 (E_RNA) where: Base-Base interactions energy: -930.218 where: short stacking energy: -392.991 Base-Backbone interact. energy: -1.284 local terms energy: -409.707485 where: bonds (distance) C4'-P energy: -79.161 bonds (distance) P-C4' energy: -84.420 flat angles C4'-P-C4' energy: -83.583 flat angles P-C4'-P energy: -54.665 tors. eta vs tors. theta energy: -107.879 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -1250.091483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.091483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.975069 (E_RNA) where: Base-Base interactions energy: -886.006 where: short stacking energy: -349.450 Base-Backbone interact. energy: -2.043 local terms energy: -364.926478 where: bonds (distance) C4'-P energy: -65.943 bonds (distance) P-C4' energy: -68.343 flat angles C4'-P-C4' energy: -86.771 flat angles P-C4'-P energy: -52.843 tors. eta vs tors. theta energy: -91.027 Dist. restrs. and SS energy: 2.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -1269.941973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.941973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.832478 (E_RNA) where: Base-Base interactions energy: -889.675 where: short stacking energy: -368.569 Base-Backbone interact. energy: -2.582 local terms energy: -380.575123 where: bonds (distance) C4'-P energy: -55.834 bonds (distance) P-C4' energy: -77.837 flat angles C4'-P-C4' energy: -81.920 flat angles P-C4'-P energy: -63.981 tors. eta vs tors. theta energy: -101.003 Dist. restrs. and SS energy: 2.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -1217.724721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.724721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.271491 (E_RNA) where: Base-Base interactions energy: -859.444 where: short stacking energy: -334.944 Base-Backbone interact. energy: 2.041 local terms energy: -361.868423 where: bonds (distance) C4'-P energy: -61.089 bonds (distance) P-C4' energy: -74.626 flat angles C4'-P-C4' energy: -78.078 flat angles P-C4'-P energy: -51.672 tors. eta vs tors. theta energy: -96.404 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -1138.688906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.688906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.701791 (E_RNA) where: Base-Base interactions energy: -808.818 where: short stacking energy: -316.948 Base-Backbone interact. energy: -1.263 local terms energy: -329.620584 where: bonds (distance) C4'-P energy: -58.112 bonds (distance) P-C4' energy: -66.056 flat angles C4'-P-C4' energy: -83.261 flat angles P-C4'-P energy: -53.570 tors. eta vs tors. theta energy: -68.621 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -1113.982133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.982133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.953726 (E_RNA) where: Base-Base interactions energy: -813.868 where: short stacking energy: -314.612 Base-Backbone interact. energy: -2.498 local terms energy: -298.587031 where: bonds (distance) C4'-P energy: -52.906 bonds (distance) P-C4' energy: -61.564 flat angles C4'-P-C4' energy: -70.759 flat angles P-C4'-P energy: -36.240 tors. eta vs tors. theta energy: -77.117 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -1057.690346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.690346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.334192 (E_RNA) where: Base-Base interactions energy: -726.289 where: short stacking energy: -296.148 Base-Backbone interact. energy: 0.226 local terms energy: -333.271384 where: bonds (distance) C4'-P energy: -56.834 bonds (distance) P-C4' energy: -73.463 flat angles C4'-P-C4' energy: -73.961 flat angles P-C4'-P energy: -53.278 tors. eta vs tors. theta energy: -75.735 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -1029.496854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.496854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.231335 (E_RNA) where: Base-Base interactions energy: -711.023 where: short stacking energy: -283.024 Base-Backbone interact. energy: -0.759 local terms energy: -319.449459 where: bonds (distance) C4'-P energy: -59.439 bonds (distance) P-C4' energy: -63.163 flat angles C4'-P-C4' energy: -68.262 flat angles P-C4'-P energy: -54.650 tors. eta vs tors. theta energy: -73.935 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -985.294048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.294048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.615780 (E_RNA) where: Base-Base interactions energy: -703.586 where: short stacking energy: -283.569 Base-Backbone interact. energy: 3.090 local terms energy: -290.119923 where: bonds (distance) C4'-P energy: -50.548 bonds (distance) P-C4' energy: -63.366 flat angles C4'-P-C4' energy: -66.718 flat angles P-C4'-P energy: -42.449 tors. eta vs tors. theta energy: -67.039 Dist. restrs. and SS energy: 5.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1360.065702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.065702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.145299 (E_RNA) where: Base-Base interactions energy: -953.618 where: short stacking energy: -393.093 Base-Backbone interact. energy: -2.548 local terms energy: -406.978929 where: bonds (distance) C4'-P energy: -77.213 bonds (distance) P-C4' energy: -72.828 flat angles C4'-P-C4' energy: -82.771 flat angles P-C4'-P energy: -62.826 tors. eta vs tors. theta energy: -111.342 Dist. restrs. and SS energy: 3.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1309.705961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.705961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.287142 (E_RNA) where: Base-Base interactions energy: -933.080 where: short stacking energy: -370.885 Base-Backbone interact. energy: -2.516 local terms energy: -374.690697 where: bonds (distance) C4'-P energy: -70.226 bonds (distance) P-C4' energy: -71.352 flat angles C4'-P-C4' energy: -82.222 flat angles P-C4'-P energy: -52.267 tors. eta vs tors. theta energy: -98.624 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -1239.973715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.973715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.981524 (E_RNA) where: Base-Base interactions energy: -868.122 where: short stacking energy: -365.903 Base-Backbone interact. energy: -0.780 local terms energy: -373.078862 where: bonds (distance) C4'-P energy: -70.799 bonds (distance) P-C4' energy: -69.309 flat angles C4'-P-C4' energy: -81.366 flat angles P-C4'-P energy: -46.423 tors. eta vs tors. theta energy: -105.181 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -1256.820746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.820746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.643540 (E_RNA) where: Base-Base interactions energy: -865.141 where: short stacking energy: -350.227 Base-Backbone interact. energy: -2.003 local terms energy: -392.500354 where: bonds (distance) C4'-P energy: -66.558 bonds (distance) P-C4' energy: -81.150 flat angles C4'-P-C4' energy: -83.444 flat angles P-C4'-P energy: -59.204 tors. eta vs tors. theta energy: -102.144 Dist. restrs. and SS energy: 2.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -1234.243860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.243860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.369495 (E_RNA) where: Base-Base interactions energy: -877.594 where: short stacking energy: -370.425 Base-Backbone interact. energy: -1.591 local terms energy: -357.184354 where: bonds (distance) C4'-P energy: -60.520 bonds (distance) P-C4' energy: -60.085 flat angles C4'-P-C4' energy: -83.389 flat angles P-C4'-P energy: -52.095 tors. eta vs tors. theta energy: -101.096 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -1134.986616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.986616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.482985 (E_RNA) where: Base-Base interactions energy: -802.720 where: short stacking energy: -340.561 Base-Backbone interact. energy: -0.278 local terms energy: -333.485369 where: bonds (distance) C4'-P energy: -66.232 bonds (distance) P-C4' energy: -66.709 flat angles C4'-P-C4' energy: -64.633 flat angles P-C4'-P energy: -51.325 tors. eta vs tors. theta energy: -84.586 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -1129.642517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.642517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.892312 (E_RNA) where: Base-Base interactions energy: -787.431 where: short stacking energy: -322.273 Base-Backbone interact. energy: -0.237 local terms energy: -346.224610 where: bonds (distance) C4'-P energy: -65.000 bonds (distance) P-C4' energy: -62.523 flat angles C4'-P-C4' energy: -78.582 flat angles P-C4'-P energy: -55.220 tors. eta vs tors. theta energy: -84.900 Dist. restrs. and SS energy: 4.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -1094.282756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.282756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.784871 (E_RNA) where: Base-Base interactions energy: -785.431 where: short stacking energy: -313.698 Base-Backbone interact. energy: 1.704 local terms energy: -312.058395 where: bonds (distance) C4'-P energy: -52.637 bonds (distance) P-C4' energy: -58.357 flat angles C4'-P-C4' energy: -67.971 flat angles P-C4'-P energy: -48.815 tors. eta vs tors. theta energy: -84.278 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -991.917018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.917018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.161477 (E_RNA) where: Base-Base interactions energy: -697.907 where: short stacking energy: -283.614 Base-Backbone interact. energy: -3.851 local terms energy: -297.403699 where: bonds (distance) C4'-P energy: -57.744 bonds (distance) P-C4' energy: -62.735 flat angles C4'-P-C4' energy: -67.724 flat angles P-C4'-P energy: -33.722 tors. eta vs tors. theta energy: -75.478 Dist. restrs. and SS energy: 7.244 (S_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: 323 Temperature: 1.350000 Total energy: -946.279081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.279081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.800343 (E_RNA) where: Base-Base interactions energy: -671.080 where: short stacking energy: -263.712 Base-Backbone interact. energy: -2.835 local terms energy: -278.885722 where: bonds (distance) C4'-P energy: -57.732 bonds (distance) P-C4' energy: -59.937 flat angles C4'-P-C4' energy: -72.633 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -61.495 Dist. restrs. and SS energy: 6.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1349.965943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.965943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.935834 (E_RNA) where: Base-Base interactions energy: -964.228 where: short stacking energy: -403.451 Base-Backbone interact. energy: -0.175 local terms energy: -388.532437 where: bonds (distance) C4'-P energy: -70.023 bonds (distance) P-C4' energy: -73.471 flat angles C4'-P-C4' energy: -77.997 flat angles P-C4'-P energy: -57.575 tors. eta vs tors. theta energy: -109.467 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1313.684239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.684239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.331853 (E_RNA) where: Base-Base interactions energy: -935.618 where: short stacking energy: -386.861 Base-Backbone interact. energy: 0.890 local terms energy: -380.604194 where: bonds (distance) C4'-P energy: -64.506 bonds (distance) P-C4' energy: -68.204 flat angles C4'-P-C4' energy: -81.472 flat angles P-C4'-P energy: -59.423 tors. eta vs tors. theta energy: -106.999 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -1287.890852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.890852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.454701 (E_RNA) where: Base-Base interactions energy: -907.780 where: short stacking energy: -386.607 Base-Backbone interact. energy: -0.792 local terms energy: -383.883115 where: bonds (distance) C4'-P energy: -62.389 bonds (distance) P-C4' energy: -71.212 flat angles C4'-P-C4' energy: -90.732 flat angles P-C4'-P energy: -49.682 tors. eta vs tors. theta energy: -109.868 Dist. restrs. and SS energy: 4.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -1254.582414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.582414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.876317 (E_RNA) where: Base-Base interactions energy: -877.340 where: short stacking energy: -353.706 Base-Backbone interact. energy: -2.100 local terms energy: -376.436279 where: bonds (distance) C4'-P energy: -77.452 bonds (distance) P-C4' energy: -63.856 flat angles C4'-P-C4' energy: -88.639 flat angles P-C4'-P energy: -54.732 tors. eta vs tors. theta energy: -91.758 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -1247.448451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.448451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.505060 (E_RNA) where: Base-Base interactions energy: -878.057 where: short stacking energy: -355.391 Base-Backbone interact. energy: -1.078 local terms energy: -369.369344 where: bonds (distance) C4'-P energy: -56.987 bonds (distance) P-C4' energy: -73.661 flat angles C4'-P-C4' energy: -88.379 flat angles P-C4'-P energy: -55.026 tors. eta vs tors. theta energy: -95.318 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -1154.336902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.336902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.176698 (E_RNA) where: Base-Base interactions energy: -815.749 where: short stacking energy: -342.535 Base-Backbone interact. energy: -1.396 local terms energy: -339.032380 where: bonds (distance) C4'-P energy: -65.719 bonds (distance) P-C4' energy: -55.866 flat angles C4'-P-C4' energy: -73.987 flat angles P-C4'-P energy: -50.165 tors. eta vs tors. theta energy: -93.294 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -1121.204193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.204193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.891893 (E_RNA) where: Base-Base interactions energy: -801.643 where: short stacking energy: -333.559 Base-Backbone interact. energy: -1.880 local terms energy: -319.369181 where: bonds (distance) C4'-P energy: -63.264 bonds (distance) P-C4' energy: -57.553 flat angles C4'-P-C4' energy: -72.843 flat angles P-C4'-P energy: -46.328 tors. eta vs tors. theta energy: -79.381 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -1048.605910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.605910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.933301 (E_RNA) where: Base-Base interactions energy: -750.473 where: short stacking energy: -308.077 Base-Backbone interact. energy: -1.375 local terms energy: -299.085228 where: bonds (distance) C4'-P energy: -60.775 bonds (distance) P-C4' energy: -70.016 flat angles C4'-P-C4' energy: -57.322 flat angles P-C4'-P energy: -40.028 tors. eta vs tors. theta energy: -70.945 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -1017.683666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.683666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.135012 (E_RNA) where: Base-Base interactions energy: -712.247 where: short stacking energy: -286.775 Base-Backbone interact. energy: 1.504 local terms energy: -310.391592 where: bonds (distance) C4'-P energy: -64.617 bonds (distance) P-C4' energy: -60.707 flat angles C4'-P-C4' energy: -72.291 flat angles P-C4'-P energy: -38.577 tors. eta vs tors. theta energy: -74.200 Dist. restrs. and SS energy: 3.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -949.409189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.409189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.442807 (E_RNA) where: Base-Base interactions energy: -670.039 where: short stacking energy: -254.418 Base-Backbone interact. energy: 5.133 local terms energy: -289.537042 where: bonds (distance) C4'-P energy: -64.881 bonds (distance) P-C4' energy: -60.082 flat angles C4'-P-C4' energy: -66.349 flat angles P-C4'-P energy: -37.505 tors. eta vs tors. theta energy: -60.720 Dist. restrs. and SS energy: 5.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1343.696844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.696844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.662511 (E_RNA) where: Base-Base interactions energy: -955.219 where: short stacking energy: -398.019 Base-Backbone interact. energy: -1.099 local terms energy: -390.344649 where: bonds (distance) C4'-P energy: -72.293 bonds (distance) P-C4' energy: -76.976 flat angles C4'-P-C4' energy: -78.151 flat angles P-C4'-P energy: -56.444 tors. eta vs tors. theta energy: -106.482 Dist. restrs. and SS energy: 2.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1325.594298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.594298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.301466 (E_RNA) where: Base-Base interactions energy: -946.931 where: short stacking energy: -383.571 Base-Backbone interact. energy: -4.145 local terms energy: -375.225090 where: bonds (distance) C4'-P energy: -68.869 bonds (distance) P-C4' energy: -76.115 flat angles C4'-P-C4' energy: -80.539 flat angles P-C4'-P energy: -44.316 tors. eta vs tors. theta energy: -105.385 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -1279.869604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.869604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.174335 (E_RNA) where: Base-Base interactions energy: -894.281 where: short stacking energy: -364.887 Base-Backbone interact. energy: 2.250 local terms energy: -391.143980 where: bonds (distance) C4'-P energy: -80.512 bonds (distance) P-C4' energy: -77.526 flat angles C4'-P-C4' energy: -85.307 flat angles P-C4'-P energy: -52.056 tors. eta vs tors. theta energy: -95.742 Dist. restrs. and SS energy: 3.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -1240.710444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.710444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.031003 (E_RNA) where: Base-Base interactions energy: -869.310 where: short stacking energy: -362.892 Base-Backbone interact. energy: -3.445 local terms energy: -371.276406 where: bonds (distance) C4'-P energy: -57.562 bonds (distance) P-C4' energy: -75.152 flat angles C4'-P-C4' energy: -87.133 flat angles P-C4'-P energy: -50.755 tors. eta vs tors. theta energy: -100.675 Dist. restrs. and SS energy: 3.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -1215.058432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.058432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.088447 (E_RNA) where: Base-Base interactions energy: -858.394 where: short stacking energy: -354.977 Base-Backbone interact. energy: 0.508 local terms energy: -362.202330 where: bonds (distance) C4'-P energy: -53.144 bonds (distance) P-C4' energy: -75.490 flat angles C4'-P-C4' energy: -78.117 flat angles P-C4'-P energy: -56.069 tors. eta vs tors. theta energy: -99.382 Dist. restrs. and SS energy: 5.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -1106.687916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.687916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.542274 (E_RNA) where: Base-Base interactions energy: -790.769 where: short stacking energy: -322.993 Base-Backbone interact. energy: -1.105 local terms energy: -317.668554 where: bonds (distance) C4'-P energy: -54.565 bonds (distance) P-C4' energy: -67.836 flat angles C4'-P-C4' energy: -63.722 flat angles P-C4'-P energy: -46.037 tors. eta vs tors. theta energy: -85.509 Dist. restrs. and SS energy: 2.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -1101.157476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.157476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.867059 (E_RNA) where: Base-Base interactions energy: -772.470 where: short stacking energy: -316.403 Base-Backbone interact. energy: -1.685 local terms energy: -330.711381 where: bonds (distance) C4'-P energy: -75.317 bonds (distance) P-C4' energy: -61.272 flat angles C4'-P-C4' energy: -71.094 flat angles P-C4'-P energy: -40.675 tors. eta vs tors. theta energy: -82.353 Dist. restrs. and SS energy: 3.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -1055.734914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.734914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.825417 (E_RNA) where: Base-Base interactions energy: -723.373 where: short stacking energy: -293.695 Base-Backbone interact. energy: -1.368 local terms energy: -333.084264 where: bonds (distance) C4'-P energy: -71.296 bonds (distance) P-C4' energy: -66.145 flat angles C4'-P-C4' energy: -68.423 flat angles P-C4'-P energy: -49.343 tors. eta vs tors. theta energy: -77.877 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -1032.202606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.202606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.663435 (E_RNA) where: Base-Base interactions energy: -718.302 where: short stacking energy: -270.397 Base-Backbone interact. energy: -1.096 local terms energy: -315.264746 where: bonds (distance) C4'-P energy: -70.274 bonds (distance) P-C4' energy: -68.374 flat angles C4'-P-C4' energy: -69.158 flat angles P-C4'-P energy: -46.111 tors. eta vs tors. theta energy: -61.349 Dist. restrs. and SS energy: 2.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -984.940091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.940091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.205303 (E_RNA) where: Base-Base interactions energy: -680.756 where: short stacking energy: -259.213 Base-Backbone interact. energy: -1.498 local terms energy: -304.952007 where: bonds (distance) C4'-P energy: -42.545 bonds (distance) P-C4' energy: -74.437 flat angles C4'-P-C4' energy: -72.868 flat angles P-C4'-P energy: -55.844 tors. eta vs tors. theta energy: -59.259 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1350.840535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.840535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.053907 (E_RNA) where: Base-Base interactions energy: -961.740 where: short stacking energy: -399.512 Base-Backbone interact. energy: -0.207 local terms energy: -392.107565 where: bonds (distance) C4'-P energy: -73.753 bonds (distance) P-C4' energy: -73.318 flat angles C4'-P-C4' energy: -84.319 flat angles P-C4'-P energy: -56.468 tors. eta vs tors. theta energy: -104.250 Dist. restrs. and SS energy: 3.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1318.647404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.647404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.406474 (E_RNA) where: Base-Base interactions energy: -932.133 where: short stacking energy: -375.478 Base-Backbone interact. energy: -4.107 local terms energy: -383.167369 where: bonds (distance) C4'-P energy: -70.383 bonds (distance) P-C4' energy: -64.734 flat angles C4'-P-C4' energy: -87.462 flat angles P-C4'-P energy: -55.820 tors. eta vs tors. theta energy: -104.769 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -1295.268212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.268212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.140126 (E_RNA) where: Base-Base interactions energy: -932.168 where: short stacking energy: -380.044 Base-Backbone interact. energy: -0.910 local terms energy: -366.062008 where: bonds (distance) C4'-P energy: -65.802 bonds (distance) P-C4' energy: -63.829 flat angles C4'-P-C4' energy: -84.371 flat angles P-C4'-P energy: -54.140 tors. eta vs tors. theta energy: -97.920 Dist. restrs. and SS energy: 3.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -1246.798508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.798508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.538421 (E_RNA) where: Base-Base interactions energy: -878.170 where: short stacking energy: -369.267 Base-Backbone interact. energy: -1.045 local terms energy: -369.323778 where: bonds (distance) C4'-P energy: -69.837 bonds (distance) P-C4' energy: -74.425 flat angles C4'-P-C4' energy: -88.984 flat angles P-C4'-P energy: -53.532 tors. eta vs tors. theta energy: -82.545 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -1215.313436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.313436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.547070 (E_RNA) where: Base-Base interactions energy: -845.943 where: short stacking energy: -348.453 Base-Backbone interact. energy: -0.568 local terms energy: -371.036726 where: bonds (distance) C4'-P energy: -68.881 bonds (distance) P-C4' energy: -74.585 flat angles C4'-P-C4' energy: -74.917 flat angles P-C4'-P energy: -53.899 tors. eta vs tors. theta energy: -98.755 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -1115.778197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.778197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.411933 (E_RNA) where: Base-Base interactions energy: -792.898 where: short stacking energy: -321.367 Base-Backbone interact. energy: -1.506 local terms energy: -322.008001 where: bonds (distance) C4'-P energy: -64.336 bonds (distance) P-C4' energy: -77.876 flat angles C4'-P-C4' energy: -57.713 flat angles P-C4'-P energy: -41.757 tors. eta vs tors. theta energy: -80.326 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -1131.797608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.797608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.256202 (E_RNA) where: Base-Base interactions energy: -777.431 where: short stacking energy: -343.438 Base-Backbone interact. energy: -0.078 local terms energy: -356.747606 where: bonds (distance) C4'-P energy: -67.727 bonds (distance) P-C4' energy: -63.275 flat angles C4'-P-C4' energy: -79.096 flat angles P-C4'-P energy: -49.466 tors. eta vs tors. theta energy: -97.184 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -1049.367571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.367571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.431779 (E_RNA) where: Base-Base interactions energy: -765.558 where: short stacking energy: -285.594 Base-Backbone interact. energy: 0.493 local terms energy: -289.366386 where: bonds (distance) C4'-P energy: -57.157 bonds (distance) P-C4' energy: -66.504 flat angles C4'-P-C4' energy: -64.498 flat angles P-C4'-P energy: -40.765 tors. eta vs tors. theta energy: -60.442 Dist. restrs. and SS energy: 5.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -1016.241030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.241030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.425599 (E_RNA) where: Base-Base interactions energy: -707.620 where: short stacking energy: -289.207 Base-Backbone interact. energy: -0.323 local terms energy: -310.482506 where: bonds (distance) C4'-P energy: -66.258 bonds (distance) P-C4' energy: -62.638 flat angles C4'-P-C4' energy: -65.963 flat angles P-C4'-P energy: -44.085 tors. eta vs tors. theta energy: -71.538 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -966.913623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.913623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.969092 (E_RNA) where: Base-Base interactions energy: -685.317 where: short stacking energy: -266.196 Base-Backbone interact. energy: 2.570 local terms energy: -289.221541 where: bonds (distance) C4'-P energy: -55.306 bonds (distance) P-C4' energy: -61.861 flat angles C4'-P-C4' energy: -67.148 flat angles P-C4'-P energy: -42.823 tors. eta vs tors. theta energy: -62.083 Dist. restrs. and SS energy: 5.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1358.465250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.465250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.886857 (E_RNA) where: Base-Base interactions energy: -962.028 where: short stacking energy: -401.004 Base-Backbone interact. energy: 0.302 local terms energy: -399.160263 where: bonds (distance) C4'-P energy: -77.781 bonds (distance) P-C4' energy: -74.571 flat angles C4'-P-C4' energy: -87.878 flat angles P-C4'-P energy: -53.757 tors. eta vs tors. theta energy: -105.173 Dist. restrs. and SS energy: 2.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1353.295114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.295114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.226135 (E_RNA) where: Base-Base interactions energy: -953.163 where: short stacking energy: -383.389 Base-Backbone interact. energy: -3.851 local terms energy: -397.212014 where: bonds (distance) C4'-P energy: -81.436 bonds (distance) P-C4' energy: -71.193 flat angles C4'-P-C4' energy: -86.741 flat angles P-C4'-P energy: -58.010 tors. eta vs tors. theta energy: -99.832 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -1300.933956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.933956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.784763 (E_RNA) where: Base-Base interactions energy: -925.347 where: short stacking energy: -377.268 Base-Backbone interact. energy: -0.904 local terms energy: -377.533511 where: bonds (distance) C4'-P energy: -73.236 bonds (distance) P-C4' energy: -69.008 flat angles C4'-P-C4' energy: -81.064 flat angles P-C4'-P energy: -53.410 tors. eta vs tors. theta energy: -100.816 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -1231.542543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.542543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.919811 (E_RNA) where: Base-Base interactions energy: -862.829 where: short stacking energy: -360.354 Base-Backbone interact. energy: -1.531 local terms energy: -369.559761 where: bonds (distance) C4'-P energy: -71.208 bonds (distance) P-C4' energy: -69.593 flat angles C4'-P-C4' energy: -79.841 flat angles P-C4'-P energy: -52.218 tors. eta vs tors. theta energy: -96.699 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -1217.062226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.062226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.165955 (E_RNA) where: Base-Base interactions energy: -867.038 where: short stacking energy: -332.474 Base-Backbone interact. energy: -2.821 local terms energy: -348.307471 where: bonds (distance) C4'-P energy: -74.982 bonds (distance) P-C4' energy: -61.245 flat angles C4'-P-C4' energy: -76.346 flat angles P-C4'-P energy: -44.403 tors. eta vs tors. theta energy: -91.331 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -1129.597646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.597646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.702179 (E_RNA) where: Base-Base interactions energy: -789.138 where: short stacking energy: -320.395 Base-Backbone interact. energy: -1.215 local terms energy: -341.348996 where: bonds (distance) C4'-P energy: -74.042 bonds (distance) P-C4' energy: -68.223 flat angles C4'-P-C4' energy: -74.127 flat angles P-C4'-P energy: -42.601 tors. eta vs tors. theta energy: -82.356 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -1110.759559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.759559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.385787 (E_RNA) where: Base-Base interactions energy: -762.771 where: short stacking energy: -322.831 Base-Backbone interact. energy: -1.898 local terms energy: -347.716046 where: bonds (distance) C4'-P energy: -74.169 bonds (distance) P-C4' energy: -69.605 flat angles C4'-P-C4' energy: -70.451 flat angles P-C4'-P energy: -40.245 tors. eta vs tors. theta energy: -93.246 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -1077.517490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.517490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.499672 (E_RNA) where: Base-Base interactions energy: -789.103 where: short stacking energy: -322.986 Base-Backbone interact. energy: 0.435 local terms energy: -289.830860 where: bonds (distance) C4'-P energy: -57.735 bonds (distance) P-C4' energy: -63.752 flat angles C4'-P-C4' energy: -58.511 flat angles P-C4'-P energy: -36.349 tors. eta vs tors. theta energy: -73.484 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -1005.104549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.104549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.457116 (E_RNA) where: Base-Base interactions energy: -690.193 where: short stacking energy: -283.867 Base-Backbone interact. energy: -0.563 local terms energy: -318.700888 where: bonds (distance) C4'-P energy: -68.879 bonds (distance) P-C4' energy: -52.358 flat angles C4'-P-C4' energy: -79.332 flat angles P-C4'-P energy: -32.347 tors. eta vs tors. theta energy: -85.785 Dist. restrs. and SS energy: 4.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -966.504509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.504509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.853837 (E_RNA) where: Base-Base interactions energy: -683.133 where: short stacking energy: -262.522 Base-Backbone interact. energy: 0.703 local terms energy: -289.423825 where: bonds (distance) C4'-P energy: -53.532 bonds (distance) P-C4' energy: -68.271 flat angles C4'-P-C4' energy: -66.750 flat angles P-C4'-P energy: -38.666 tors. eta vs tors. theta energy: -62.204 Dist. restrs. and SS energy: 5.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1340.452291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.452291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.485955 (E_RNA) where: Base-Base interactions energy: -962.398 where: short stacking energy: -409.287 Base-Backbone interact. energy: -1.213 local terms energy: -379.875247 where: bonds (distance) C4'-P energy: -62.425 bonds (distance) P-C4' energy: -70.281 flat angles C4'-P-C4' energy: -82.886 flat angles P-C4'-P energy: -57.240 tors. eta vs tors. theta energy: -107.043 Dist. restrs. and SS energy: 3.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1343.829478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.829478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.603393 (E_RNA) where: Base-Base interactions energy: -965.389 where: short stacking energy: -394.358 Base-Backbone interact. energy: 2.838 local terms energy: -382.052647 where: bonds (distance) C4'-P energy: -66.197 bonds (distance) P-C4' energy: -81.046 flat angles C4'-P-C4' energy: -81.832 flat angles P-C4'-P energy: -54.303 tors. eta vs tors. theta energy: -98.675 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -1268.125170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.125170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.354572 (E_RNA) where: Base-Base interactions energy: -899.977 where: short stacking energy: -366.309 Base-Backbone interact. energy: 0.371 local terms energy: -369.748658 where: bonds (distance) C4'-P energy: -76.893 bonds (distance) P-C4' energy: -71.974 flat angles C4'-P-C4' energy: -80.350 flat angles P-C4'-P energy: -51.645 tors. eta vs tors. theta energy: -88.888 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -1271.187080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.187080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.316599 (E_RNA) where: Base-Base interactions energy: -906.380 where: short stacking energy: -381.106 Base-Backbone interact. energy: -0.221 local terms energy: -367.715281 where: bonds (distance) C4'-P energy: -64.685 bonds (distance) P-C4' energy: -63.747 flat angles C4'-P-C4' energy: -81.126 flat angles P-C4'-P energy: -58.281 tors. eta vs tors. theta energy: -99.876 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -1204.731789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.731789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.996811 (E_RNA) where: Base-Base interactions energy: -850.321 where: short stacking energy: -359.985 Base-Backbone interact. energy: 0.081 local terms energy: -356.756847 where: bonds (distance) C4'-P energy: -62.875 bonds (distance) P-C4' energy: -66.896 flat angles C4'-P-C4' energy: -75.228 flat angles P-C4'-P energy: -53.102 tors. eta vs tors. theta energy: -98.655 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -1126.299738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.299738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.161404 (E_RNA) where: Base-Base interactions energy: -796.381 where: short stacking energy: -329.383 Base-Backbone interact. energy: -1.023 local terms energy: -331.757215 where: bonds (distance) C4'-P energy: -55.688 bonds (distance) P-C4' energy: -73.490 flat angles C4'-P-C4' energy: -61.750 flat angles P-C4'-P energy: -55.142 tors. eta vs tors. theta energy: -85.687 Dist. restrs. and SS energy: 2.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -1121.281138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.281138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.426054 (E_RNA) where: Base-Base interactions energy: -780.221 where: short stacking energy: -313.903 Base-Backbone interact. energy: 0.235 local terms energy: -343.439615 where: bonds (distance) C4'-P energy: -73.072 bonds (distance) P-C4' energy: -76.010 flat angles C4'-P-C4' energy: -59.322 flat angles P-C4'-P energy: -48.557 tors. eta vs tors. theta energy: -86.479 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -1080.995564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.995564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.038945 (E_RNA) where: Base-Base interactions energy: -750.636 where: short stacking energy: -301.573 Base-Backbone interact. energy: 0.353 local terms energy: -332.755214 where: bonds (distance) C4'-P energy: -64.514 bonds (distance) P-C4' energy: -78.396 flat angles C4'-P-C4' energy: -57.980 flat angles P-C4'-P energy: -47.579 tors. eta vs tors. theta energy: -84.285 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -1012.569748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.569748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.551767 (E_RNA) where: Base-Base interactions energy: -701.395 where: short stacking energy: -286.726 Base-Backbone interact. energy: -0.852 local terms energy: -313.305052 where: bonds (distance) C4'-P energy: -71.511 bonds (distance) P-C4' energy: -66.812 flat angles C4'-P-C4' energy: -73.346 flat angles P-C4'-P energy: -31.415 tors. eta vs tors. theta energy: -70.221 Dist. restrs. and SS energy: 2.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -991.506775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.506775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.466800 (E_RNA) where: Base-Base interactions energy: -702.455 where: short stacking energy: -276.854 Base-Backbone interact. energy: 0.302 local terms energy: -291.313431 where: bonds (distance) C4'-P energy: -57.669 bonds (distance) P-C4' energy: -59.282 flat angles C4'-P-C4' energy: -66.226 flat angles P-C4'-P energy: -43.144 tors. eta vs tors. theta energy: -64.993 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1343.118249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.118249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.171428 (E_RNA) where: Base-Base interactions energy: -955.776 where: short stacking energy: -389.272 Base-Backbone interact. energy: -1.522 local terms energy: -388.873317 where: bonds (distance) C4'-P energy: -70.093 bonds (distance) P-C4' energy: -76.719 flat angles C4'-P-C4' energy: -81.475 flat angles P-C4'-P energy: -49.868 tors. eta vs tors. theta energy: -110.718 Dist. restrs. and SS energy: 3.053 (S_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: 329 Temperature: 0.950000 Total energy: -1324.455915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.455915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.956933 (E_RNA) where: Base-Base interactions energy: -935.217 where: short stacking energy: -387.010 Base-Backbone interact. energy: -0.772 local terms energy: -388.968341 where: bonds (distance) C4'-P energy: -72.565 bonds (distance) P-C4' energy: -75.633 flat angles C4'-P-C4' energy: -87.950 flat angles P-C4'-P energy: -53.971 tors. eta vs tors. theta energy: -98.850 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -1269.857127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.857127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.301975 (E_RNA) where: Base-Base interactions energy: -906.380 where: short stacking energy: -373.214 Base-Backbone interact. energy: -2.433 local terms energy: -362.488562 where: bonds (distance) C4'-P energy: -67.501 bonds (distance) P-C4' energy: -65.039 flat angles C4'-P-C4' energy: -80.410 flat angles P-C4'-P energy: -52.473 tors. eta vs tors. theta energy: -97.065 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -1247.474854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.474854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.873969 (E_RNA) where: Base-Base interactions energy: -911.253 where: short stacking energy: -363.593 Base-Backbone interact. energy: 0.081 local terms energy: -337.701578 where: bonds (distance) C4'-P energy: -52.039 bonds (distance) P-C4' energy: -69.191 flat angles C4'-P-C4' energy: -77.195 flat angles P-C4'-P energy: -44.051 tors. eta vs tors. theta energy: -95.226 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -1221.802342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.802342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.129460 (E_RNA) where: Base-Base interactions energy: -869.383 where: short stacking energy: -344.245 Base-Backbone interact. energy: -0.599 local terms energy: -356.147747 where: bonds (distance) C4'-P energy: -64.562 bonds (distance) P-C4' energy: -66.918 flat angles C4'-P-C4' energy: -77.118 flat angles P-C4'-P energy: -44.789 tors. eta vs tors. theta energy: -102.761 Dist. restrs. and SS energy: 4.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -1126.808773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.808773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.428912 (E_RNA) where: Base-Base interactions energy: -780.351 where: short stacking energy: -318.273 Base-Backbone interact. energy: 2.223 local terms energy: -352.300746 where: bonds (distance) C4'-P energy: -67.777 bonds (distance) P-C4' energy: -73.454 flat angles C4'-P-C4' energy: -82.719 flat angles P-C4'-P energy: -49.018 tors. eta vs tors. theta energy: -79.332 Dist. restrs. and SS energy: 3.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -1083.242384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.242384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.468511 (E_RNA) where: Base-Base interactions energy: -776.809 where: short stacking energy: -321.284 Base-Backbone interact. energy: 1.104 local terms energy: -311.763243 where: bonds (distance) C4'-P energy: -62.229 bonds (distance) P-C4' energy: -61.558 flat angles C4'-P-C4' energy: -72.689 flat angles P-C4'-P energy: -33.706 tors. eta vs tors. theta energy: -81.582 Dist. restrs. and SS energy: 4.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -1050.479364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.479364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.740853 (E_RNA) where: Base-Base interactions energy: -746.520 where: short stacking energy: -291.083 Base-Backbone interact. energy: -2.496 local terms energy: -302.724882 where: bonds (distance) C4'-P energy: -61.370 bonds (distance) P-C4' energy: -54.907 flat angles C4'-P-C4' energy: -67.045 flat angles P-C4'-P energy: -43.090 tors. eta vs tors. theta energy: -76.312 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -957.156301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.156301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.877972 (E_RNA) where: Base-Base interactions energy: -685.171 where: short stacking energy: -251.536 Base-Backbone interact. energy: 1.870 local terms energy: -276.576602 where: bonds (distance) C4'-P energy: -60.680 bonds (distance) P-C4' energy: -54.560 flat angles C4'-P-C4' energy: -71.828 flat angles P-C4'-P energy: -40.328 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -973.120754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.120754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.419491 (E_RNA) where: Base-Base interactions energy: -700.133 where: short stacking energy: -261.074 Base-Backbone interact. energy: -1.069 local terms energy: -274.218327 where: bonds (distance) C4'-P energy: -47.229 bonds (distance) P-C4' energy: -57.205 flat angles C4'-P-C4' energy: -71.985 flat angles P-C4'-P energy: -30.838 tors. eta vs tors. theta energy: -66.961 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1358.292418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.292418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.472652 (E_RNA) where: Base-Base interactions energy: -951.424 where: short stacking energy: -402.889 Base-Backbone interact. energy: -1.704 local terms energy: -405.344185 where: bonds (distance) C4'-P energy: -74.302 bonds (distance) P-C4' energy: -83.846 flat angles C4'-P-C4' energy: -90.117 flat angles P-C4'-P energy: -48.399 tors. eta vs tors. theta energy: -108.680 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1313.887325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.887325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.104600 (E_RNA) where: Base-Base interactions energy: -937.129 where: short stacking energy: -377.297 Base-Backbone interact. energy: -2.292 local terms energy: -377.683568 where: bonds (distance) C4'-P energy: -74.671 bonds (distance) P-C4' energy: -71.028 flat angles C4'-P-C4' energy: -79.930 flat angles P-C4'-P energy: -54.764 tors. eta vs tors. theta energy: -97.291 Dist. restrs. and SS energy: 3.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -1269.631747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.631747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.801018 (E_RNA) where: Base-Base interactions energy: -890.799 where: short stacking energy: -372.594 Base-Backbone interact. energy: -0.312 local terms energy: -379.690598 where: bonds (distance) C4'-P energy: -76.809 bonds (distance) P-C4' energy: -68.776 flat angles C4'-P-C4' energy: -80.718 flat angles P-C4'-P energy: -55.797 tors. eta vs tors. theta energy: -97.591 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -1227.907412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.907412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.561972 (E_RNA) where: Base-Base interactions energy: -866.513 where: short stacking energy: -347.943 Base-Backbone interact. energy: -1.273 local terms energy: -361.775741 where: bonds (distance) C4'-P energy: -62.613 bonds (distance) P-C4' energy: -68.843 flat angles C4'-P-C4' energy: -85.783 flat angles P-C4'-P energy: -56.585 tors. eta vs tors. theta energy: -87.951 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -1204.827673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.827673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.984577 (E_RNA) where: Base-Base interactions energy: -838.195 where: short stacking energy: -334.773 Base-Backbone interact. energy: -1.509 local terms energy: -368.280880 where: bonds (distance) C4'-P energy: -72.040 bonds (distance) P-C4' energy: -75.338 flat angles C4'-P-C4' energy: -85.324 flat angles P-C4'-P energy: -50.025 tors. eta vs tors. theta energy: -85.553 Dist. restrs. and SS energy: 3.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -1124.281583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.281583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.380016 (E_RNA) where: Base-Base interactions energy: -789.034 where: short stacking energy: -334.123 Base-Backbone interact. energy: 1.489 local terms energy: -338.834410 where: bonds (distance) C4'-P energy: -60.327 bonds (distance) P-C4' energy: -65.720 flat angles C4'-P-C4' energy: -75.747 flat angles P-C4'-P energy: -53.765 tors. eta vs tors. theta energy: -83.276 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -1082.961370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.961370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.965577 (E_RNA) where: Base-Base interactions energy: -775.423 where: short stacking energy: -318.034 Base-Backbone interact. energy: -1.786 local terms energy: -312.756184 where: bonds (distance) C4'-P energy: -39.180 bonds (distance) P-C4' energy: -69.325 flat angles C4'-P-C4' energy: -68.226 flat angles P-C4'-P energy: -51.938 tors. eta vs tors. theta energy: -84.087 Dist. restrs. and SS energy: 7.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -1028.648361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.648361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.472715 (E_RNA) where: Base-Base interactions energy: -721.059 where: short stacking energy: -288.187 Base-Backbone interact. energy: -0.471 local terms energy: -309.942261 where: bonds (distance) C4'-P energy: -65.633 bonds (distance) P-C4' energy: -72.258 flat angles C4'-P-C4' energy: -63.802 flat angles P-C4'-P energy: -32.474 tors. eta vs tors. theta energy: -75.775 Dist. restrs. and SS energy: 2.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -1013.106460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.106460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.130621 (E_RNA) where: Base-Base interactions energy: -713.043 where: short stacking energy: -299.065 Base-Backbone interact. energy: 0.376 local terms energy: -302.464097 where: bonds (distance) C4'-P energy: -47.969 bonds (distance) P-C4' energy: -72.814 flat angles C4'-P-C4' energy: -63.076 flat angles P-C4'-P energy: -41.673 tors. eta vs tors. theta energy: -76.931 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -965.391926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.391926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.831472 (E_RNA) where: Base-Base interactions energy: -682.973 where: short stacking energy: -274.509 Base-Backbone interact. energy: -1.498 local terms energy: -282.359497 where: bonds (distance) C4'-P energy: -46.982 bonds (distance) P-C4' energy: -66.480 flat angles C4'-P-C4' energy: -66.435 flat angles P-C4'-P energy: -37.808 tors. eta vs tors. theta energy: -64.655 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1353.535712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.535712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.084578 (E_RNA) where: Base-Base interactions energy: -957.616 where: short stacking energy: -404.468 Base-Backbone interact. energy: -1.104 local terms energy: -395.364473 where: bonds (distance) C4'-P energy: -77.207 bonds (distance) P-C4' energy: -77.664 flat angles C4'-P-C4' energy: -82.464 flat angles P-C4'-P energy: -54.134 tors. eta vs tors. theta energy: -103.894 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1314.822223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.822223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.544934 (E_RNA) where: Base-Base interactions energy: -921.015 where: short stacking energy: -356.536 Base-Backbone interact. energy: -0.407 local terms energy: -396.122890 where: bonds (distance) C4'-P energy: -75.880 bonds (distance) P-C4' energy: -68.878 flat angles C4'-P-C4' energy: -85.676 flat angles P-C4'-P energy: -66.747 tors. eta vs tors. theta energy: -98.941 Dist. restrs. and SS energy: 2.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -1264.942976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.942976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.031568 (E_RNA) where: Base-Base interactions energy: -874.905 where: short stacking energy: -365.624 Base-Backbone interact. energy: -0.905 local terms energy: -391.221066 where: bonds (distance) C4'-P energy: -69.487 bonds (distance) P-C4' energy: -72.244 flat angles C4'-P-C4' energy: -87.495 flat angles P-C4'-P energy: -51.701 tors. eta vs tors. theta energy: -110.294 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -1234.491894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.491894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.809608 (E_RNA) where: Base-Base interactions energy: -866.674 where: short stacking energy: -357.230 Base-Backbone interact. energy: -1.898 local terms energy: -368.237988 where: bonds (distance) C4'-P energy: -64.583 bonds (distance) P-C4' energy: -69.365 flat angles C4'-P-C4' energy: -78.879 flat angles P-C4'-P energy: -55.753 tors. eta vs tors. theta energy: -99.658 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -1204.949493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.949493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.480789 (E_RNA) where: Base-Base interactions energy: -845.357 where: short stacking energy: -353.402 Base-Backbone interact. energy: -0.866 local terms energy: -361.257980 where: bonds (distance) C4'-P energy: -65.253 bonds (distance) P-C4' energy: -64.232 flat angles C4'-P-C4' energy: -74.561 flat angles P-C4'-P energy: -53.591 tors. eta vs tors. theta energy: -103.622 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -1138.465122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.465122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.399918 (E_RNA) where: Base-Base interactions energy: -800.248 where: short stacking energy: -327.024 Base-Backbone interact. energy: -1.049 local terms energy: -338.102638 where: bonds (distance) C4'-P energy: -64.058 bonds (distance) P-C4' energy: -77.613 flat angles C4'-P-C4' energy: -71.398 flat angles P-C4'-P energy: -41.650 tors. eta vs tors. theta energy: -83.384 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -1086.622863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.622863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.798057 (E_RNA) where: Base-Base interactions energy: -779.253 where: short stacking energy: -312.756 Base-Backbone interact. energy: -0.999 local terms energy: -308.545960 where: bonds (distance) C4'-P energy: -54.634 bonds (distance) P-C4' energy: -60.256 flat angles C4'-P-C4' energy: -78.774 flat angles P-C4'-P energy: -38.905 tors. eta vs tors. theta energy: -75.978 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -1079.986575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.986575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.661626 (E_RNA) where: Base-Base interactions energy: -755.659 where: short stacking energy: -305.966 Base-Backbone interact. energy: -0.234 local terms energy: -324.768912 where: bonds (distance) C4'-P energy: -66.009 bonds (distance) P-C4' energy: -58.974 flat angles C4'-P-C4' energy: -65.725 flat angles P-C4'-P energy: -52.156 tors. eta vs tors. theta energy: -81.905 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -988.673275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.673275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.643694 (E_RNA) where: Base-Base interactions energy: -695.349 where: short stacking energy: -280.840 Base-Backbone interact. energy: 1.022 local terms energy: -297.317281 where: bonds (distance) C4'-P energy: -68.669 bonds (distance) P-C4' energy: -70.207 flat angles C4'-P-C4' energy: -55.649 flat angles P-C4'-P energy: -35.749 tors. eta vs tors. theta energy: -67.043 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -928.491934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.491934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.774785 (E_RNA) where: Base-Base interactions energy: -666.157 where: short stacking energy: -264.792 Base-Backbone interact. energy: -0.380 local terms energy: -265.237860 where: bonds (distance) C4'-P energy: -56.983 bonds (distance) P-C4' energy: -59.979 flat angles C4'-P-C4' energy: -48.097 flat angles P-C4'-P energy: -40.725 tors. eta vs tors. theta energy: -59.453 Dist. restrs. and SS energy: 3.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1350.547831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.547831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.515962 (E_RNA) where: Base-Base interactions energy: -955.389 where: short stacking energy: -397.636 Base-Backbone interact. energy: -1.862 local terms energy: -394.265704 where: bonds (distance) C4'-P energy: -72.115 bonds (distance) P-C4' energy: -78.245 flat angles C4'-P-C4' energy: -83.807 flat angles P-C4'-P energy: -55.618 tors. eta vs tors. theta energy: -104.480 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1326.081449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.081449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.620734 (E_RNA) where: Base-Base interactions energy: -929.825 where: short stacking energy: -374.835 Base-Backbone interact. energy: 3.525 local terms energy: -403.321065 where: bonds (distance) C4'-P energy: -71.516 bonds (distance) P-C4' energy: -83.989 flat angles C4'-P-C4' energy: -86.105 flat angles P-C4'-P energy: -52.994 tors. eta vs tors. theta energy: -108.718 Dist. restrs. and SS energy: 3.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -1292.323026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.323026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.227087 (E_RNA) where: Base-Base interactions energy: -912.481 where: short stacking energy: -373.882 Base-Backbone interact. energy: -2.480 local terms energy: -380.265734 where: bonds (distance) C4'-P energy: -61.343 bonds (distance) P-C4' energy: -77.340 flat angles C4'-P-C4' energy: -88.146 flat angles P-C4'-P energy: -55.235 tors. eta vs tors. theta energy: -98.202 Dist. restrs. and SS energy: 2.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -1261.278317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.278317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.362081 (E_RNA) where: Base-Base interactions energy: -909.745 where: short stacking energy: -389.863 Base-Backbone interact. energy: -1.694 local terms energy: -350.923687 where: bonds (distance) C4'-P energy: -66.319 bonds (distance) P-C4' energy: -59.901 flat angles C4'-P-C4' energy: -79.849 flat angles P-C4'-P energy: -44.703 tors. eta vs tors. theta energy: -100.152 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -1227.717105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.717105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.765388 (E_RNA) where: Base-Base interactions energy: -851.512 where: short stacking energy: -353.236 Base-Backbone interact. energy: 0.617 local terms energy: -378.870598 where: bonds (distance) C4'-P energy: -75.446 bonds (distance) P-C4' energy: -72.183 flat angles C4'-P-C4' energy: -82.525 flat angles P-C4'-P energy: -54.562 tors. eta vs tors. theta energy: -94.155 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -1111.515887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.515887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.042355 (E_RNA) where: Base-Base interactions energy: -784.749 where: short stacking energy: -315.206 Base-Backbone interact. energy: -0.048 local terms energy: -329.245944 where: bonds (distance) C4'-P energy: -76.851 bonds (distance) P-C4' energy: -75.287 flat angles C4'-P-C4' energy: -63.347 flat angles P-C4'-P energy: -38.905 tors. eta vs tors. theta energy: -74.857 Dist. restrs. and SS energy: 2.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -1103.072734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.072734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.913644 (E_RNA) where: Base-Base interactions energy: -785.541 where: short stacking energy: -349.602 Base-Backbone interact. energy: 1.250 local terms energy: -321.623419 where: bonds (distance) C4'-P energy: -65.682 bonds (distance) P-C4' energy: -71.270 flat angles C4'-P-C4' energy: -54.620 flat angles P-C4'-P energy: -44.191 tors. eta vs tors. theta energy: -85.861 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -1039.547079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.547079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.568126 (E_RNA) where: Base-Base interactions energy: -734.196 where: short stacking energy: -300.042 Base-Backbone interact. energy: 1.266 local terms energy: -311.638084 where: bonds (distance) C4'-P energy: -65.482 bonds (distance) P-C4' energy: -61.900 flat angles C4'-P-C4' energy: -58.261 flat angles P-C4'-P energy: -50.244 tors. eta vs tors. theta energy: -75.751 Dist. restrs. and SS energy: 5.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -984.717661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.717661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.178530 (E_RNA) where: Base-Base interactions energy: -688.505 where: short stacking energy: -274.619 Base-Backbone interact. energy: 2.274 local terms energy: -301.947247 where: bonds (distance) C4'-P energy: -49.921 bonds (distance) P-C4' energy: -66.626 flat angles C4'-P-C4' energy: -67.140 flat angles P-C4'-P energy: -52.081 tors. eta vs tors. theta energy: -66.179 Dist. restrs. and SS energy: 3.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -948.334763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.334763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.802951 (E_RNA) where: Base-Base interactions energy: -677.711 where: short stacking energy: -278.383 Base-Backbone interact. energy: 0.039 local terms energy: -276.131547 where: bonds (distance) C4'-P energy: -51.700 bonds (distance) P-C4' energy: -65.156 flat angles C4'-P-C4' energy: -60.655 flat angles P-C4'-P energy: -35.451 tors. eta vs tors. theta energy: -63.170 Dist. restrs. and SS energy: 5.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1369.554087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.554087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.920323 (E_RNA) where: Base-Base interactions energy: -965.485 where: short stacking energy: -417.735 Base-Backbone interact. energy: -2.847 local terms energy: -401.588181 where: bonds (distance) C4'-P energy: -84.731 bonds (distance) P-C4' energy: -71.249 flat angles C4'-P-C4' energy: -83.485 flat angles P-C4'-P energy: -60.362 tors. eta vs tors. theta energy: -101.761 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1334.093474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.093474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.222315 (E_RNA) where: Base-Base interactions energy: -943.883 where: short stacking energy: -379.048 Base-Backbone interact. energy: -1.775 local terms energy: -391.564133 where: bonds (distance) C4'-P energy: -76.474 bonds (distance) P-C4' energy: -73.951 flat angles C4'-P-C4' energy: -83.202 flat angles P-C4'-P energy: -55.520 tors. eta vs tors. theta energy: -102.417 Dist. restrs. and SS energy: 3.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -1309.458519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.458519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.733984 (E_RNA) where: Base-Base interactions energy: -935.285 where: short stacking energy: -376.760 Base-Backbone interact. energy: 1.644 local terms energy: -379.093414 where: bonds (distance) C4'-P energy: -69.613 bonds (distance) P-C4' energy: -77.003 flat angles C4'-P-C4' energy: -82.620 flat angles P-C4'-P energy: -47.928 tors. eta vs tors. theta energy: -101.930 Dist. restrs. and SS energy: 3.275 (S_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: 333 Temperature: 1.050000 Total energy: -1256.006945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.006945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.270263 (E_RNA) where: Base-Base interactions energy: -883.845 where: short stacking energy: -376.291 Base-Backbone interact. energy: -1.053 local terms energy: -374.371867 where: bonds (distance) C4'-P energy: -63.296 bonds (distance) P-C4' energy: -60.710 flat angles C4'-P-C4' energy: -88.530 flat angles P-C4'-P energy: -56.612 tors. eta vs tors. theta energy: -105.224 Dist. restrs. and SS energy: 3.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -1205.030956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.030956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.695986 (E_RNA) where: Base-Base interactions energy: -834.668 where: short stacking energy: -341.644 Base-Backbone interact. energy: -0.060 local terms energy: -371.967740 where: bonds (distance) C4'-P energy: -69.717 bonds (distance) P-C4' energy: -73.334 flat angles C4'-P-C4' energy: -84.123 flat angles P-C4'-P energy: -55.294 tors. eta vs tors. theta energy: -89.500 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -1135.906949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.906949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.928751 (E_RNA) where: Base-Base interactions energy: -808.780 where: short stacking energy: -347.288 Base-Backbone interact. energy: -1.982 local terms energy: -327.166735 where: bonds (distance) C4'-P energy: -67.582 bonds (distance) P-C4' energy: -66.963 flat angles C4'-P-C4' energy: -68.604 flat angles P-C4'-P energy: -34.125 tors. eta vs tors. theta energy: -89.892 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -1100.155954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.155954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.682031 (E_RNA) where: Base-Base interactions energy: -776.222 where: short stacking energy: -314.122 Base-Backbone interact. energy: 0.852 local terms energy: -327.312070 where: bonds (distance) C4'-P energy: -67.440 bonds (distance) P-C4' energy: -66.431 flat angles C4'-P-C4' energy: -71.354 flat angles P-C4'-P energy: -45.270 tors. eta vs tors. theta energy: -76.818 Dist. restrs. and SS energy: 2.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -1028.476593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.476593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.704396 (E_RNA) where: Base-Base interactions energy: -713.893 where: short stacking energy: -282.825 Base-Backbone interact. energy: -1.304 local terms energy: -316.508095 where: bonds (distance) C4'-P energy: -65.740 bonds (distance) P-C4' energy: -54.784 flat angles C4'-P-C4' energy: -72.413 flat angles P-C4'-P energy: -49.924 tors. eta vs tors. theta energy: -73.647 Dist. restrs. and SS energy: 3.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -1018.354169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.354169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.516498 (E_RNA) where: Base-Base interactions energy: -731.131 where: short stacking energy: -295.286 Base-Backbone interact. energy: -1.427 local terms energy: -290.958872 where: bonds (distance) C4'-P energy: -43.875 bonds (distance) P-C4' energy: -62.251 flat angles C4'-P-C4' energy: -60.280 flat angles P-C4'-P energy: -58.024 tors. eta vs tors. theta energy: -66.529 Dist. restrs. and SS energy: 5.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -981.305234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.305234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.038958 (E_RNA) where: Base-Base interactions energy: -706.454 where: short stacking energy: -291.937 Base-Backbone interact. energy: 0.781 local terms energy: -285.365681 where: bonds (distance) C4'-P energy: -48.138 bonds (distance) P-C4' energy: -53.492 flat angles C4'-P-C4' energy: -70.132 flat angles P-C4'-P energy: -42.946 tors. eta vs tors. theta energy: -70.657 Dist. restrs. and SS energy: 9.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1368.418186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.418186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.222951 (E_RNA) where: Base-Base interactions energy: -971.395 where: short stacking energy: -402.031 Base-Backbone interact. energy: -0.277 local terms energy: -399.550918 where: bonds (distance) C4'-P energy: -78.127 bonds (distance) P-C4' energy: -75.359 flat angles C4'-P-C4' energy: -84.184 flat angles P-C4'-P energy: -51.722 tors. eta vs tors. theta energy: -110.159 Dist. restrs. and SS energy: 2.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1327.761410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.761410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.502010 (E_RNA) where: Base-Base interactions energy: -940.285 where: short stacking energy: -399.522 Base-Backbone interact. energy: -2.211 local terms energy: -386.005191 where: bonds (distance) C4'-P energy: -77.342 bonds (distance) P-C4' energy: -70.959 flat angles C4'-P-C4' energy: -86.653 flat angles P-C4'-P energy: -52.247 tors. eta vs tors. theta energy: -98.804 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -1286.133473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.133473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.077044 (E_RNA) where: Base-Base interactions energy: -899.603 where: short stacking energy: -364.281 Base-Backbone interact. energy: -3.855 local terms energy: -385.619666 where: bonds (distance) C4'-P energy: -75.363 bonds (distance) P-C4' energy: -73.911 flat angles C4'-P-C4' energy: -80.286 flat angles P-C4'-P energy: -59.760 tors. eta vs tors. theta energy: -96.300 Dist. restrs. and SS energy: 2.944 (S_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: 334 Temperature: 1.050000 Total energy: -1260.399796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.399796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.577793 (E_RNA) where: Base-Base interactions energy: -887.414 where: short stacking energy: -363.022 Base-Backbone interact. energy: 1.277 local terms energy: -377.440609 where: bonds (distance) C4'-P energy: -71.608 bonds (distance) P-C4' energy: -68.652 flat angles C4'-P-C4' energy: -79.447 flat angles P-C4'-P energy: -52.550 tors. eta vs tors. theta energy: -105.183 Dist. restrs. and SS energy: 3.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -1212.375015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.375015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.108097 (E_RNA) where: Base-Base interactions energy: -852.506 where: short stacking energy: -340.256 Base-Backbone interact. energy: 1.189 local terms energy: -364.790403 where: bonds (distance) C4'-P energy: -65.043 bonds (distance) P-C4' energy: -69.143 flat angles C4'-P-C4' energy: -82.067 flat angles P-C4'-P energy: -51.798 tors. eta vs tors. theta energy: -96.739 Dist. restrs. and SS energy: 3.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -1141.002318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.002318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.971409 (E_RNA) where: Base-Base interactions energy: -805.188 where: short stacking energy: -355.404 Base-Backbone interact. energy: -1.414 local terms energy: -337.370382 where: bonds (distance) C4'-P energy: -59.889 bonds (distance) P-C4' energy: -59.221 flat angles C4'-P-C4' energy: -84.925 flat angles P-C4'-P energy: -46.989 tors. eta vs tors. theta energy: -86.345 Dist. restrs. and SS energy: 2.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -1114.509601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.509601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.956246 (E_RNA) where: Base-Base interactions energy: -790.180 where: short stacking energy: -317.177 Base-Backbone interact. energy: 0.741 local terms energy: -326.517733 where: bonds (distance) C4'-P energy: -66.469 bonds (distance) P-C4' energy: -65.272 flat angles C4'-P-C4' energy: -80.022 flat angles P-C4'-P energy: -44.281 tors. eta vs tors. theta energy: -70.474 Dist. restrs. and SS energy: 1.447 (S_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: 334 Temperature: 1.250000 Total energy: -1054.256247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.256247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.437912 (E_RNA) where: Base-Base interactions energy: -747.873 where: short stacking energy: -293.302 Base-Backbone interact. energy: -1.721 local terms energy: -305.844613 where: bonds (distance) C4'-P energy: -53.666 bonds (distance) P-C4' energy: -72.433 flat angles C4'-P-C4' energy: -63.351 flat angles P-C4'-P energy: -47.365 tors. eta vs tors. theta energy: -69.029 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -990.131008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.131008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.496946 (E_RNA) where: Base-Base interactions energy: -682.273 where: short stacking energy: -278.733 Base-Backbone interact. energy: 1.352 local terms energy: -318.576300 where: bonds (distance) C4'-P energy: -66.531 bonds (distance) P-C4' energy: -69.901 flat angles C4'-P-C4' energy: -72.148 flat angles P-C4'-P energy: -37.605 tors. eta vs tors. theta energy: -72.392 Dist. restrs. and SS energy: 9.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -928.257483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.257483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.317275 (E_RNA) where: Base-Base interactions energy: -662.269 where: short stacking energy: -261.920 Base-Backbone interact. energy: -0.635 local terms energy: -268.413791 where: bonds (distance) C4'-P energy: -52.568 bonds (distance) P-C4' energy: -62.886 flat angles C4'-P-C4' energy: -64.862 flat angles P-C4'-P energy: -32.668 tors. eta vs tors. theta energy: -55.430 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1358.902642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.902642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.292730 (E_RNA) where: Base-Base interactions energy: -969.721 where: short stacking energy: -388.822 Base-Backbone interact. energy: -2.435 local terms energy: -390.136539 where: bonds (distance) C4'-P energy: -78.246 bonds (distance) P-C4' energy: -67.937 flat angles C4'-P-C4' energy: -84.324 flat angles P-C4'-P energy: -50.043 tors. eta vs tors. theta energy: -109.586 Dist. restrs. and SS energy: 3.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1332.953548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.953548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.077933 (E_RNA) where: Base-Base interactions energy: -939.392 where: short stacking energy: -397.936 Base-Backbone interact. energy: -0.163 local terms energy: -394.522601 where: bonds (distance) C4'-P energy: -75.542 bonds (distance) P-C4' energy: -74.408 flat angles C4'-P-C4' energy: -84.509 flat angles P-C4'-P energy: -52.740 tors. eta vs tors. theta energy: -107.324 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -1295.754530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.754530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.122454 (E_RNA) where: Base-Base interactions energy: -918.445 where: short stacking energy: -364.428 Base-Backbone interact. energy: -2.510 local terms energy: -377.167392 where: bonds (distance) C4'-P energy: -75.007 bonds (distance) P-C4' energy: -76.821 flat angles C4'-P-C4' energy: -75.046 flat angles P-C4'-P energy: -55.852 tors. eta vs tors. theta energy: -94.441 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -1260.179299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.179299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.974648 (E_RNA) where: Base-Base interactions energy: -889.584 where: short stacking energy: -362.741 Base-Backbone interact. energy: -2.220 local terms energy: -370.170130 where: bonds (distance) C4'-P energy: -69.059 bonds (distance) P-C4' energy: -73.830 flat angles C4'-P-C4' energy: -81.247 flat angles P-C4'-P energy: -44.610 tors. eta vs tors. theta energy: -101.424 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -1188.947647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.947647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.871796 (E_RNA) where: Base-Base interactions energy: -853.952 where: short stacking energy: -353.360 Base-Backbone interact. energy: 0.552 local terms energy: -340.471300 where: bonds (distance) C4'-P energy: -60.225 bonds (distance) P-C4' energy: -71.745 flat angles C4'-P-C4' energy: -78.466 flat angles P-C4'-P energy: -38.410 tors. eta vs tors. theta energy: -91.626 Dist. restrs. and SS energy: 4.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -1140.689872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.689872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.672572 (E_RNA) where: Base-Base interactions energy: -809.081 where: short stacking energy: -356.794 Base-Backbone interact. energy: 2.549 local terms energy: -336.140742 where: bonds (distance) C4'-P energy: -58.312 bonds (distance) P-C4' energy: -65.566 flat angles C4'-P-C4' energy: -67.605 flat angles P-C4'-P energy: -48.047 tors. eta vs tors. theta energy: -96.611 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -1052.627831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.627831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.265806 (E_RNA) where: Base-Base interactions energy: -732.347 where: short stacking energy: -307.814 Base-Backbone interact. energy: -0.478 local terms energy: -328.440001 where: bonds (distance) C4'-P energy: -62.229 bonds (distance) P-C4' energy: -68.072 flat angles C4'-P-C4' energy: -70.072 flat angles P-C4'-P energy: -52.181 tors. eta vs tors. theta energy: -75.885 Dist. restrs. and SS energy: 8.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -1065.030723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.030723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.344941 (E_RNA) where: Base-Base interactions energy: -764.629 where: short stacking energy: -319.519 Base-Backbone interact. energy: 0.326 local terms energy: -308.041337 where: bonds (distance) C4'-P energy: -56.177 bonds (distance) P-C4' energy: -57.185 flat angles C4'-P-C4' energy: -63.773 flat angles P-C4'-P energy: -46.006 tors. eta vs tors. theta energy: -84.901 Dist. restrs. and SS energy: 7.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -1019.035978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.035978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.933171 (E_RNA) where: Base-Base interactions energy: -734.610 where: short stacking energy: -299.674 Base-Backbone interact. energy: 2.781 local terms energy: -296.103801 where: bonds (distance) C4'-P energy: -53.193 bonds (distance) P-C4' energy: -52.155 flat angles C4'-P-C4' energy: -79.219 flat angles P-C4'-P energy: -42.755 tors. eta vs tors. theta energy: -68.781 Dist. restrs. and SS energy: 8.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -963.886026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.886026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.365751 (E_RNA) where: Base-Base interactions energy: -687.052 where: short stacking energy: -276.451 Base-Backbone interact. energy: -3.036 local terms energy: -277.277346 where: bonds (distance) C4'-P energy: -45.223 bonds (distance) P-C4' energy: -62.408 flat angles C4'-P-C4' energy: -65.814 flat angles P-C4'-P energy: -41.837 tors. eta vs tors. theta energy: -61.996 Dist. restrs. and SS energy: 3.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1330.988616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.988616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.987178 (E_RNA) where: Base-Base interactions energy: -933.706 where: short stacking energy: -390.209 Base-Backbone interact. energy: -3.147 local terms energy: -397.134427 where: bonds (distance) C4'-P energy: -66.282 bonds (distance) P-C4' energy: -76.227 flat angles C4'-P-C4' energy: -85.692 flat angles P-C4'-P energy: -63.151 tors. eta vs tors. theta energy: -105.782 Dist. restrs. and SS energy: 2.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -1334.984246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.984246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.140916 (E_RNA) where: Base-Base interactions energy: -950.506 where: short stacking energy: -421.376 Base-Backbone interact. energy: -2.395 local terms energy: -383.239380 where: bonds (distance) C4'-P energy: -69.909 bonds (distance) P-C4' energy: -64.875 flat angles C4'-P-C4' energy: -83.659 flat angles P-C4'-P energy: -55.289 tors. eta vs tors. theta energy: -109.509 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -1275.477751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.477751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.347994 (E_RNA) where: Base-Base interactions energy: -907.813 where: short stacking energy: -365.595 Base-Backbone interact. energy: -1.111 local terms energy: -369.423487 where: bonds (distance) C4'-P energy: -65.368 bonds (distance) P-C4' energy: -76.209 flat angles C4'-P-C4' energy: -75.431 flat angles P-C4'-P energy: -56.405 tors. eta vs tors. theta energy: -96.010 Dist. restrs. and SS energy: 2.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -1249.430183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.430183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.290977 (E_RNA) where: Base-Base interactions energy: -865.994 where: short stacking energy: -347.326 Base-Backbone interact. energy: -1.322 local terms energy: -385.974599 where: bonds (distance) C4'-P energy: -76.702 bonds (distance) P-C4' energy: -77.122 flat angles C4'-P-C4' energy: -78.285 flat angles P-C4'-P energy: -53.710 tors. eta vs tors. theta energy: -100.156 Dist. restrs. and SS energy: 3.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -1203.160210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.160210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.691177 (E_RNA) where: Base-Base interactions energy: -859.771 where: short stacking energy: -340.140 Base-Backbone interact. energy: -2.619 local terms energy: -344.301178 where: bonds (distance) C4'-P energy: -65.599 bonds (distance) P-C4' energy: -73.458 flat angles C4'-P-C4' energy: -69.046 flat angles P-C4'-P energy: -41.864 tors. eta vs tors. theta energy: -94.333 Dist. restrs. and SS energy: 3.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -1171.869956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.869956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.115535 (E_RNA) where: Base-Base interactions energy: -826.361 where: short stacking energy: -360.955 Base-Backbone interact. energy: -1.104 local terms energy: -346.649919 where: bonds (distance) C4'-P energy: -65.829 bonds (distance) P-C4' energy: -63.679 flat angles C4'-P-C4' energy: -76.508 flat angles P-C4'-P energy: -49.207 tors. eta vs tors. theta energy: -91.427 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -1075.354151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.354151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.845445 (E_RNA) where: Base-Base interactions energy: -743.591 where: short stacking energy: -307.128 Base-Backbone interact. energy: -1.492 local terms energy: -333.762516 where: bonds (distance) C4'-P energy: -77.625 bonds (distance) P-C4' energy: -58.178 flat angles C4'-P-C4' energy: -72.206 flat angles P-C4'-P energy: -53.992 tors. eta vs tors. theta energy: -71.761 Dist. restrs. and SS energy: 3.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -1057.375974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.375974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.248435 (E_RNA) where: Base-Base interactions energy: -762.507 where: short stacking energy: -275.718 Base-Backbone interact. energy: 0.048 local terms energy: -295.790239 where: bonds (distance) C4'-P energy: -54.496 bonds (distance) P-C4' energy: -67.785 flat angles C4'-P-C4' energy: -64.931 flat angles P-C4'-P energy: -38.591 tors. eta vs tors. theta energy: -69.986 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -1006.258254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.258254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.451677 (E_RNA) where: Base-Base interactions energy: -723.959 where: short stacking energy: -287.275 Base-Backbone interact. energy: 1.780 local terms energy: -286.273263 where: bonds (distance) C4'-P energy: -58.507 bonds (distance) P-C4' energy: -59.741 flat angles C4'-P-C4' energy: -65.096 flat angles P-C4'-P energy: -36.466 tors. eta vs tors. theta energy: -66.462 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -965.125009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.125009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.417821 (E_RNA) where: Base-Base interactions energy: -681.807 where: short stacking energy: -273.625 Base-Backbone interact. energy: 1.013 local terms energy: -289.623802 where: bonds (distance) C4'-P energy: -51.730 bonds (distance) P-C4' energy: -69.286 flat angles C4'-P-C4' energy: -67.065 flat angles P-C4'-P energy: -35.067 tors. eta vs tors. theta energy: -66.476 Dist. restrs. and SS energy: 5.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1331.196246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.196246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.235423 (E_RNA) where: Base-Base interactions energy: -944.820 where: short stacking energy: -397.462 Base-Backbone interact. energy: -2.314 local terms energy: -387.101898 where: bonds (distance) C4'-P energy: -74.447 bonds (distance) P-C4' energy: -72.017 flat angles C4'-P-C4' energy: -78.722 flat angles P-C4'-P energy: -57.109 tors. eta vs tors. theta energy: -104.807 Dist. restrs. and SS energy: 3.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -1324.310654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.310654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.238466 (E_RNA) where: Base-Base interactions energy: -935.826 where: short stacking energy: -371.017 Base-Backbone interact. energy: -1.983 local terms energy: -387.429137 where: bonds (distance) C4'-P energy: -74.687 bonds (distance) P-C4' energy: -77.609 flat angles C4'-P-C4' energy: -81.273 flat angles P-C4'-P energy: -58.092 tors. eta vs tors. theta energy: -95.768 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -1262.246679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.246679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.526199 (E_RNA) where: Base-Base interactions energy: -903.260 where: short stacking energy: -360.096 Base-Backbone interact. energy: -2.153 local terms energy: -359.112603 where: bonds (distance) C4'-P energy: -71.087 bonds (distance) P-C4' energy: -56.199 flat angles C4'-P-C4' energy: -85.113 flat angles P-C4'-P energy: -52.843 tors. eta vs tors. theta energy: -93.871 Dist. restrs. and SS energy: 2.280 (S_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: 337 Temperature: 1.050000 Total energy: -1252.508045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.508045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.637080 (E_RNA) where: Base-Base interactions energy: -895.666 where: short stacking energy: -376.640 Base-Backbone interact. energy: -1.894 local terms energy: -357.077029 where: bonds (distance) C4'-P energy: -62.944 bonds (distance) P-C4' energy: -56.972 flat angles C4'-P-C4' energy: -86.893 flat angles P-C4'-P energy: -47.927 tors. eta vs tors. theta energy: -102.341 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -1182.825944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.825944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.912499 (E_RNA) where: Base-Base interactions energy: -840.890 where: short stacking energy: -361.510 Base-Backbone interact. energy: -1.633 local terms energy: -345.390270 where: bonds (distance) C4'-P energy: -62.975 bonds (distance) P-C4' energy: -66.084 flat angles C4'-P-C4' energy: -77.428 flat angles P-C4'-P energy: -46.127 tors. eta vs tors. theta energy: -92.776 Dist. restrs. and SS energy: 5.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -1175.931780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.931780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.776734 (E_RNA) where: Base-Base interactions energy: -812.849 where: short stacking energy: -337.670 Base-Backbone interact. energy: -1.707 local terms energy: -363.220991 where: bonds (distance) C4'-P energy: -76.959 bonds (distance) P-C4' energy: -73.971 flat angles C4'-P-C4' energy: -80.239 flat angles P-C4'-P energy: -36.062 tors. eta vs tors. theta energy: -95.990 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -1082.934339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.934339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.276073 (E_RNA) where: Base-Base interactions energy: -758.895 where: short stacking energy: -321.508 Base-Backbone interact. energy: -3.064 local terms energy: -330.317560 where: bonds (distance) C4'-P energy: -60.801 bonds (distance) P-C4' energy: -66.466 flat angles C4'-P-C4' energy: -79.055 flat angles P-C4'-P energy: -44.335 tors. eta vs tors. theta energy: -79.662 Dist. restrs. and SS energy: 9.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -1027.163090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.163090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.785671 (E_RNA) where: Base-Base interactions energy: -719.491 where: short stacking energy: -280.382 Base-Backbone interact. energy: 1.968 local terms energy: -312.262388 where: bonds (distance) C4'-P energy: -55.224 bonds (distance) P-C4' energy: -61.561 flat angles C4'-P-C4' energy: -70.491 flat angles P-C4'-P energy: -48.649 tors. eta vs tors. theta energy: -76.337 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -990.773808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.773808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.713821 (E_RNA) where: Base-Base interactions energy: -679.413 where: short stacking energy: -282.392 Base-Backbone interact. energy: 0.342 local terms energy: -313.642777 where: bonds (distance) C4'-P energy: -64.544 bonds (distance) P-C4' energy: -59.435 flat angles C4'-P-C4' energy: -73.979 flat angles P-C4'-P energy: -46.178 tors. eta vs tors. theta energy: -69.507 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -969.632429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.632429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.400352 (E_RNA) where: Base-Base interactions energy: -695.079 where: short stacking energy: -261.195 Base-Backbone interact. energy: 2.761 local terms energy: -281.082101 where: bonds (distance) C4'-P energy: -50.861 bonds (distance) P-C4' energy: -68.136 flat angles C4'-P-C4' energy: -62.294 flat angles P-C4'-P energy: -35.062 tors. eta vs tors. theta energy: -64.729 Dist. restrs. and SS energy: 3.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1361.240554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.240554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.843296 (E_RNA) where: Base-Base interactions energy: -977.283 where: short stacking energy: -420.479 Base-Backbone interact. energy: -1.805 local terms energy: -383.754694 where: bonds (distance) C4'-P energy: -69.162 bonds (distance) P-C4' energy: -71.261 flat angles C4'-P-C4' energy: -84.997 flat angles P-C4'-P energy: -53.964 tors. eta vs tors. theta energy: -104.371 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1321.148402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.148402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.808051 (E_RNA) where: Base-Base interactions energy: -933.701 where: short stacking energy: -378.101 Base-Backbone interact. energy: -0.108 local terms energy: -389.998636 where: bonds (distance) C4'-P energy: -66.704 bonds (distance) P-C4' energy: -68.816 flat angles C4'-P-C4' energy: -95.426 flat angles P-C4'-P energy: -50.181 tors. eta vs tors. theta energy: -108.871 Dist. restrs. and SS energy: 2.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -1260.306107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.306107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.491158 (E_RNA) where: Base-Base interactions energy: -891.411 where: short stacking energy: -364.712 Base-Backbone interact. energy: 0.180 local terms energy: -371.259909 where: bonds (distance) C4'-P energy: -69.863 bonds (distance) P-C4' energy: -74.626 flat angles C4'-P-C4' energy: -78.591 flat angles P-C4'-P energy: -51.918 tors. eta vs tors. theta energy: -96.262 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -1270.128259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.128259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.691017 (E_RNA) where: Base-Base interactions energy: -903.350 where: short stacking energy: -356.607 Base-Backbone interact. energy: -2.256 local terms energy: -369.084830 where: bonds (distance) C4'-P energy: -67.313 bonds (distance) P-C4' energy: -73.805 flat angles C4'-P-C4' energy: -79.602 flat angles P-C4'-P energy: -47.402 tors. eta vs tors. theta energy: -100.962 Dist. restrs. and SS energy: 4.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -1181.169552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.169552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.674475 (E_RNA) where: Base-Base interactions energy: -833.391 where: short stacking energy: -347.682 Base-Backbone interact. energy: 2.776 local terms energy: -356.058825 where: bonds (distance) C4'-P energy: -65.762 bonds (distance) P-C4' energy: -68.301 flat angles C4'-P-C4' energy: -75.512 flat angles P-C4'-P energy: -55.460 tors. eta vs tors. theta energy: -91.024 Dist. restrs. and SS energy: 5.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -1139.570144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.570144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.127963 (E_RNA) where: Base-Base interactions energy: -807.445 where: short stacking energy: -348.869 Base-Backbone interact. energy: -0.276 local terms energy: -334.406584 where: bonds (distance) C4'-P energy: -61.614 bonds (distance) P-C4' energy: -68.840 flat angles C4'-P-C4' energy: -75.506 flat angles P-C4'-P energy: -39.572 tors. eta vs tors. theta energy: -88.875 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -1105.238698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.238698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.496106 (E_RNA) where: Base-Base interactions energy: -783.665 where: short stacking energy: -302.745 Base-Backbone interact. energy: 4.304 local terms energy: -328.135444 where: bonds (distance) C4'-P energy: -68.394 bonds (distance) P-C4' energy: -69.331 flat angles C4'-P-C4' energy: -68.704 flat angles P-C4'-P energy: -43.464 tors. eta vs tors. theta energy: -78.242 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -1068.496932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.496932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.047809 (E_RNA) where: Base-Base interactions energy: -771.101 where: short stacking energy: -324.673 Base-Backbone interact. energy: -0.893 local terms energy: -301.054250 where: bonds (distance) C4'-P energy: -64.229 bonds (distance) P-C4' energy: -51.647 flat angles C4'-P-C4' energy: -63.241 flat angles P-C4'-P energy: -40.898 tors. eta vs tors. theta energy: -81.039 Dist. restrs. and SS energy: 4.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -1019.070715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.070715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.429322 (E_RNA) where: Base-Base interactions energy: -727.793 where: short stacking energy: -304.819 Base-Backbone interact. energy: -0.708 local terms energy: -300.928447 where: bonds (distance) C4'-P energy: -61.968 bonds (distance) P-C4' energy: -61.098 flat angles C4'-P-C4' energy: -74.812 flat angles P-C4'-P energy: -35.996 tors. eta vs tors. theta energy: -67.055 Dist. restrs. and SS energy: 10.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -993.074611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.074611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.570849 (E_RNA) where: Base-Base interactions energy: -701.120 where: short stacking energy: -289.300 Base-Backbone interact. energy: -1.219 local terms energy: -296.231607 where: bonds (distance) C4'-P energy: -47.636 bonds (distance) P-C4' energy: -47.974 flat angles C4'-P-C4' energy: -79.617 flat angles P-C4'-P energy: -49.965 tors. eta vs tors. theta energy: -71.039 Dist. restrs. and SS energy: 5.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1399.666036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.666036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.059524 (E_RNA) where: Base-Base interactions energy: -987.499 where: short stacking energy: -411.954 Base-Backbone interact. energy: -1.443 local terms energy: -412.117011 where: bonds (distance) C4'-P energy: -67.258 bonds (distance) P-C4' energy: -88.978 flat angles C4'-P-C4' energy: -87.610 flat angles P-C4'-P energy: -55.884 tors. eta vs tors. theta energy: -112.387 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1302.737099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.737099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.846867 (E_RNA) where: Base-Base interactions energy: -905.224 where: short stacking energy: -379.194 Base-Backbone interact. energy: -0.787 local terms energy: -399.835669 where: bonds (distance) C4'-P energy: -69.140 bonds (distance) P-C4' energy: -72.842 flat angles C4'-P-C4' energy: -86.617 flat angles P-C4'-P energy: -61.540 tors. eta vs tors. theta energy: -109.697 Dist. restrs. and SS energy: 3.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -1281.000891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.000891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.967935 (E_RNA) where: Base-Base interactions energy: -904.311 where: short stacking energy: -371.133 Base-Backbone interact. energy: 2.004 local terms energy: -380.660323 where: bonds (distance) C4'-P energy: -76.499 bonds (distance) P-C4' energy: -68.888 flat angles C4'-P-C4' energy: -84.093 flat angles P-C4'-P energy: -52.571 tors. eta vs tors. theta energy: -98.609 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -1232.899938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.899938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.042723 (E_RNA) where: Base-Base interactions energy: -889.318 where: short stacking energy: -354.152 Base-Backbone interact. energy: -1.296 local terms energy: -346.428297 where: bonds (distance) C4'-P energy: -77.706 bonds (distance) P-C4' energy: -62.252 flat angles C4'-P-C4' energy: -78.890 flat angles P-C4'-P energy: -34.233 tors. eta vs tors. theta energy: -93.348 Dist. restrs. and SS energy: 4.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -1198.245153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.245153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.600789 (E_RNA) where: Base-Base interactions energy: -835.623 where: short stacking energy: -339.360 Base-Backbone interact. energy: -0.219 local terms energy: -364.758823 where: bonds (distance) C4'-P energy: -66.947 bonds (distance) P-C4' energy: -57.704 flat angles C4'-P-C4' energy: -83.299 flat angles P-C4'-P energy: -61.775 tors. eta vs tors. theta energy: -95.034 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -1086.404259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.404259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.112730 (E_RNA) where: Base-Base interactions energy: -761.676 where: short stacking energy: -308.482 Base-Backbone interact. energy: 3.520 local terms energy: -332.956246 where: bonds (distance) C4'-P energy: -66.877 bonds (distance) P-C4' energy: -66.071 flat angles C4'-P-C4' energy: -72.685 flat angles P-C4'-P energy: -53.398 tors. eta vs tors. theta energy: -73.926 Dist. restrs. and SS energy: 4.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -1109.631473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.631473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.506127 (E_RNA) where: Base-Base interactions energy: -786.705 where: short stacking energy: -319.825 Base-Backbone interact. energy: -1.735 local terms energy: -323.065852 where: bonds (distance) C4'-P energy: -55.858 bonds (distance) P-C4' energy: -79.342 flat angles C4'-P-C4' energy: -77.322 flat angles P-C4'-P energy: -34.581 tors. eta vs tors. theta energy: -75.963 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -1062.206513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.206513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.809317 (E_RNA) where: Base-Base interactions energy: -749.168 where: short stacking energy: -317.673 Base-Backbone interact. energy: -1.183 local terms energy: -317.458086 where: bonds (distance) C4'-P energy: -70.628 bonds (distance) P-C4' energy: -63.037 flat angles C4'-P-C4' energy: -65.069 flat angles P-C4'-P energy: -40.788 tors. eta vs tors. theta energy: -77.936 Dist. restrs. and SS energy: 5.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -994.484308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.484308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.279194 (E_RNA) where: Base-Base interactions energy: -705.999 where: short stacking energy: -277.818 Base-Backbone interact. energy: -0.073 local terms energy: -297.206967 where: bonds (distance) C4'-P energy: -67.383 bonds (distance) P-C4' energy: -59.273 flat angles C4'-P-C4' energy: -64.498 flat angles P-C4'-P energy: -44.023 tors. eta vs tors. theta energy: -62.030 Dist. restrs. and SS energy: 8.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -964.981398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.981398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.830898 (E_RNA) where: Base-Base interactions energy: -679.318 where: short stacking energy: -275.631 Base-Backbone interact. energy: -0.425 local terms energy: -290.088085 where: bonds (distance) C4'-P energy: -52.903 bonds (distance) P-C4' energy: -57.788 flat angles C4'-P-C4' energy: -74.532 flat angles P-C4'-P energy: -37.659 tors. eta vs tors. theta energy: -67.206 Dist. restrs. and SS energy: 4.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1379.067508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.067508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.013297 (E_RNA) where: Base-Base interactions energy: -966.873 where: short stacking energy: -400.022 Base-Backbone interact. energy: -2.976 local terms energy: -410.164269 where: bonds (distance) C4'-P energy: -81.095 bonds (distance) P-C4' energy: -77.681 flat angles C4'-P-C4' energy: -80.964 flat angles P-C4'-P energy: -57.365 tors. eta vs tors. theta energy: -113.059 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1340.006823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.006823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.844878 (E_RNA) where: Base-Base interactions energy: -951.829 where: short stacking energy: -383.244 Base-Backbone interact. energy: -0.847 local terms energy: -390.169305 where: bonds (distance) C4'-P energy: -71.159 bonds (distance) P-C4' energy: -69.324 flat angles C4'-P-C4' energy: -90.326 flat angles P-C4'-P energy: -58.386 tors. eta vs tors. theta energy: -100.974 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -1304.368035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.368035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.277040 (E_RNA) where: Base-Base interactions energy: -901.876 where: short stacking energy: -372.215 Base-Backbone interact. energy: -2.151 local terms energy: -402.249593 where: bonds (distance) C4'-P energy: -73.301 bonds (distance) P-C4' energy: -80.618 flat angles C4'-P-C4' energy: -84.788 flat angles P-C4'-P energy: -59.223 tors. eta vs tors. theta energy: -104.319 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -1235.058964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.058964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.647566 (E_RNA) where: Base-Base interactions energy: -885.233 where: short stacking energy: -359.451 Base-Backbone interact. energy: -2.703 local terms energy: -351.711674 where: bonds (distance) C4'-P energy: -71.541 bonds (distance) P-C4' energy: -58.769 flat angles C4'-P-C4' energy: -73.913 flat angles P-C4'-P energy: -48.415 tors. eta vs tors. theta energy: -99.074 Dist. restrs. and SS energy: 4.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -1220.503105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.503105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.491695 (E_RNA) where: Base-Base interactions energy: -861.436 where: short stacking energy: -358.452 Base-Backbone interact. energy: -2.402 local terms energy: -361.654021 where: bonds (distance) C4'-P energy: -62.572 bonds (distance) P-C4' energy: -61.357 flat angles C4'-P-C4' energy: -81.521 flat angles P-C4'-P energy: -48.309 tors. eta vs tors. theta energy: -107.895 Dist. restrs. and SS energy: 4.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -1106.533926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.533926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.014474 (E_RNA) where: Base-Base interactions energy: -761.533 where: short stacking energy: -318.939 Base-Backbone interact. energy: -2.263 local terms energy: -345.219253 where: bonds (distance) C4'-P energy: -61.430 bonds (distance) P-C4' energy: -68.271 flat angles C4'-P-C4' energy: -80.881 flat angles P-C4'-P energy: -49.059 tors. eta vs tors. theta energy: -85.578 Dist. restrs. and SS energy: 2.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -1099.945181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.945181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.568822 (E_RNA) where: Base-Base interactions energy: -772.552 where: short stacking energy: -321.567 Base-Backbone interact. energy: 3.359 local terms energy: -333.375711 where: bonds (distance) C4'-P energy: -64.774 bonds (distance) P-C4' energy: -67.451 flat angles C4'-P-C4' energy: -69.109 flat angles P-C4'-P energy: -48.118 tors. eta vs tors. theta energy: -83.924 Dist. restrs. and SS energy: 2.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -1059.481946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.481946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.849559 (E_RNA) where: Base-Base interactions energy: -758.239 where: short stacking energy: -315.603 Base-Backbone interact. energy: -1.423 local terms energy: -302.187752 where: bonds (distance) C4'-P energy: -58.953 bonds (distance) P-C4' energy: -67.847 flat angles C4'-P-C4' energy: -55.648 flat angles P-C4'-P energy: -36.785 tors. eta vs tors. theta energy: -82.955 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -967.494487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.494487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.935957 (E_RNA) where: Base-Base interactions energy: -690.987 where: short stacking energy: -263.619 Base-Backbone interact. energy: -0.035 local terms energy: -280.914168 where: bonds (distance) C4'-P energy: -55.942 bonds (distance) P-C4' energy: -57.184 flat angles C4'-P-C4' energy: -63.214 flat angles P-C4'-P energy: -41.235 tors. eta vs tors. theta energy: -63.340 Dist. restrs. and SS energy: 4.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -974.072331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.072331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.202937 (E_RNA) where: Base-Base interactions energy: -716.397 where: short stacking energy: -290.957 Base-Backbone interact. energy: -0.862 local terms energy: -262.943485 where: bonds (distance) C4'-P energy: -43.263 bonds (distance) P-C4' energy: -55.325 flat angles C4'-P-C4' energy: -60.779 flat angles P-C4'-P energy: -40.305 tors. eta vs tors. theta energy: -63.272 Dist. restrs. and SS energy: 6.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1391.642947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.642947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.733303 (E_RNA) where: Base-Base interactions energy: -988.250 where: short stacking energy: -412.642 Base-Backbone interact. energy: -1.356 local terms energy: -403.127061 where: bonds (distance) C4'-P energy: -79.292 bonds (distance) P-C4' energy: -69.810 flat angles C4'-P-C4' energy: -84.220 flat angles P-C4'-P energy: -56.752 tors. eta vs tors. theta energy: -113.053 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1312.367422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.367422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.099154 (E_RNA) where: Base-Base interactions energy: -950.589 where: short stacking energy: -388.876 Base-Backbone interact. energy: -0.641 local terms energy: -364.869209 where: bonds (distance) C4'-P energy: -65.322 bonds (distance) P-C4' energy: -71.395 flat angles C4'-P-C4' energy: -74.771 flat angles P-C4'-P energy: -51.889 tors. eta vs tors. theta energy: -101.493 Dist. restrs. and SS energy: 3.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -1325.083735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.083735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.014103 (E_RNA) where: Base-Base interactions energy: -941.621 where: short stacking energy: -389.161 Base-Backbone interact. energy: 0.891 local terms energy: -386.283533 where: bonds (distance) C4'-P energy: -84.115 bonds (distance) P-C4' energy: -64.642 flat angles C4'-P-C4' energy: -82.444 flat angles P-C4'-P energy: -51.515 tors. eta vs tors. theta energy: -103.568 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -1237.553332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.553332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.634277 (E_RNA) where: Base-Base interactions energy: -868.929 where: short stacking energy: -345.778 Base-Backbone interact. energy: -1.463 local terms energy: -370.242418 where: bonds (distance) C4'-P energy: -74.069 bonds (distance) P-C4' energy: -70.760 flat angles C4'-P-C4' energy: -81.157 flat angles P-C4'-P energy: -47.704 tors. eta vs tors. theta energy: -96.553 Dist. restrs. and SS energy: 3.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -1230.467324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.467324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.290684 (E_RNA) where: Base-Base interactions energy: -855.863 where: short stacking energy: -359.257 Base-Backbone interact. energy: -2.422 local terms energy: -376.006548 where: bonds (distance) C4'-P energy: -66.598 bonds (distance) P-C4' energy: -80.224 flat angles C4'-P-C4' energy: -76.709 flat angles P-C4'-P energy: -48.166 tors. eta vs tors. theta energy: -104.310 Dist. restrs. and SS energy: 3.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -1164.532689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.532689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.886370 (E_RNA) where: Base-Base interactions energy: -796.216 where: short stacking energy: -347.419 Base-Backbone interact. energy: -1.142 local terms energy: -369.528801 where: bonds (distance) C4'-P energy: -70.748 bonds (distance) P-C4' energy: -75.039 flat angles C4'-P-C4' energy: -71.221 flat angles P-C4'-P energy: -53.081 tors. eta vs tors. theta energy: -99.439 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -1084.603508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.603508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.440978 (E_RNA) where: Base-Base interactions energy: -776.076 where: short stacking energy: -316.843 Base-Backbone interact. energy: -0.319 local terms energy: -311.045643 where: bonds (distance) C4'-P energy: -68.603 bonds (distance) P-C4' energy: -49.449 flat angles C4'-P-C4' energy: -69.171 flat angles P-C4'-P energy: -48.526 tors. eta vs tors. theta energy: -75.296 Dist. restrs. and SS energy: 2.837 (S_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: 341 Temperature: 1.250000 Total energy: -1065.103943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.103943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.034054 (E_RNA) where: Base-Base interactions energy: -766.913 where: short stacking energy: -317.665 Base-Backbone interact. energy: 1.869 local terms energy: -301.989829 where: bonds (distance) C4'-P energy: -50.582 bonds (distance) P-C4' energy: -61.187 flat angles C4'-P-C4' energy: -71.579 flat angles P-C4'-P energy: -39.732 tors. eta vs tors. theta energy: -78.910 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -996.811852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.811852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.694650 (E_RNA) where: Base-Base interactions energy: -705.874 where: short stacking energy: -289.612 Base-Backbone interact. energy: 0.095 local terms energy: -297.914925 where: bonds (distance) C4'-P energy: -51.405 bonds (distance) P-C4' energy: -66.463 flat angles C4'-P-C4' energy: -67.797 flat angles P-C4'-P energy: -44.890 tors. eta vs tors. theta energy: -67.360 Dist. restrs. and SS energy: 6.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -1013.261601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.261601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.922156 (E_RNA) where: Base-Base interactions energy: -749.434 where: short stacking energy: -294.341 Base-Backbone interact. energy: 0.687 local terms energy: -266.175108 where: bonds (distance) C4'-P energy: -46.617 bonds (distance) P-C4' energy: -37.710 flat angles C4'-P-C4' energy: -65.694 flat angles P-C4'-P energy: -45.553 tors. eta vs tors. theta energy: -70.601 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1383.500283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.500283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.383611 (E_RNA) where: Base-Base interactions energy: -969.865 where: short stacking energy: -408.419 Base-Backbone interact. energy: -1.491 local terms energy: -413.026890 where: bonds (distance) C4'-P energy: -68.745 bonds (distance) P-C4' energy: -87.941 flat angles C4'-P-C4' energy: -90.521 flat angles P-C4'-P energy: -54.434 tors. eta vs tors. theta energy: -111.385 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1323.414742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.414742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.862837 (E_RNA) where: Base-Base interactions energy: -924.154 where: short stacking energy: -397.546 Base-Backbone interact. energy: -0.038 local terms energy: -402.670921 where: bonds (distance) C4'-P energy: -73.998 bonds (distance) P-C4' energy: -75.060 flat angles C4'-P-C4' energy: -82.703 flat angles P-C4'-P energy: -63.800 tors. eta vs tors. theta energy: -107.111 Dist. restrs. and SS energy: 3.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -1284.936338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.936338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.948370 (E_RNA) where: Base-Base interactions energy: -908.729 where: short stacking energy: -375.131 Base-Backbone interact. energy: -1.281 local terms energy: -377.938205 where: bonds (distance) C4'-P energy: -69.660 bonds (distance) P-C4' energy: -74.187 flat angles C4'-P-C4' energy: -77.187 flat angles P-C4'-P energy: -53.639 tors. eta vs tors. theta energy: -103.264 Dist. restrs. and SS energy: 3.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -1252.189811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.189811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.760334 (E_RNA) where: Base-Base interactions energy: -885.397 where: short stacking energy: -357.468 Base-Backbone interact. energy: -2.889 local terms energy: -367.473799 where: bonds (distance) C4'-P energy: -68.370 bonds (distance) P-C4' energy: -65.604 flat angles C4'-P-C4' energy: -81.739 flat angles P-C4'-P energy: -46.694 tors. eta vs tors. theta energy: -105.067 Dist. restrs. and SS energy: 3.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -1250.901920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.901920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.592273 (E_RNA) where: Base-Base interactions energy: -875.590 where: short stacking energy: -368.321 Base-Backbone interact. energy: -3.529 local terms energy: -375.472889 where: bonds (distance) C4'-P energy: -71.767 bonds (distance) P-C4' energy: -66.245 flat angles C4'-P-C4' energy: -71.402 flat angles P-C4'-P energy: -56.268 tors. eta vs tors. theta energy: -109.790 Dist. restrs. and SS energy: 3.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -1141.184344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.184344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.140865 (E_RNA) where: Base-Base interactions energy: -789.129 where: short stacking energy: -331.220 Base-Backbone interact. energy: -1.610 local terms energy: -352.402728 where: bonds (distance) C4'-P energy: -56.197 bonds (distance) P-C4' energy: -74.687 flat angles C4'-P-C4' energy: -72.310 flat angles P-C4'-P energy: -56.420 tors. eta vs tors. theta energy: -92.788 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -1032.288457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.288457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.710813 (E_RNA) where: Base-Base interactions energy: -747.753 where: short stacking energy: -297.858 Base-Backbone interact. energy: -2.367 local terms energy: -284.590674 where: bonds (distance) C4'-P energy: -60.293 bonds (distance) P-C4' energy: -55.737 flat angles C4'-P-C4' energy: -53.593 flat angles P-C4'-P energy: -48.725 tors. eta vs tors. theta energy: -66.242 Dist. restrs. and SS energy: 2.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -1045.151634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.151634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.389067 (E_RNA) where: Base-Base interactions energy: -736.691 where: short stacking energy: -301.145 Base-Backbone interact. energy: -0.038 local terms energy: -310.659903 where: bonds (distance) C4'-P energy: -64.705 bonds (distance) P-C4' energy: -73.279 flat angles C4'-P-C4' energy: -65.921 flat angles P-C4'-P energy: -37.363 tors. eta vs tors. theta energy: -69.391 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -981.697013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.697013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.244466 (E_RNA) where: Base-Base interactions energy: -683.733 where: short stacking energy: -252.760 Base-Backbone interact. energy: -2.578 local terms energy: -298.933803 where: bonds (distance) C4'-P energy: -56.759 bonds (distance) P-C4' energy: -68.991 flat angles C4'-P-C4' energy: -64.187 flat angles P-C4'-P energy: -48.685 tors. eta vs tors. theta energy: -60.311 Dist. restrs. and SS energy: 3.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -942.485751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.485751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.652773 (E_RNA) where: Base-Base interactions energy: -666.341 where: short stacking energy: -266.270 Base-Backbone interact. energy: 3.601 local terms energy: -284.912691 where: bonds (distance) C4'-P energy: -56.619 bonds (distance) P-C4' energy: -57.977 flat angles C4'-P-C4' energy: -66.487 flat angles P-C4'-P energy: -35.934 tors. eta vs tors. theta energy: -67.895 Dist. restrs. and SS energy: 5.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1368.294702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.294702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.755740 (E_RNA) where: Base-Base interactions energy: -976.854 where: short stacking energy: -416.332 Base-Backbone interact. energy: -0.618 local terms energy: -392.283867 where: bonds (distance) C4'-P energy: -71.869 bonds (distance) P-C4' energy: -69.702 flat angles C4'-P-C4' energy: -83.649 flat angles P-C4'-P energy: -57.013 tors. eta vs tors. theta energy: -110.051 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1311.542654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.542654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.283421 (E_RNA) where: Base-Base interactions energy: -921.188 where: short stacking energy: -392.519 Base-Backbone interact. energy: -0.560 local terms energy: -392.536239 where: bonds (distance) C4'-P energy: -75.631 bonds (distance) P-C4' energy: -78.623 flat angles C4'-P-C4' energy: -79.313 flat angles P-C4'-P energy: -56.063 tors. eta vs tors. theta energy: -102.906 Dist. restrs. and SS energy: 2.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -1272.230062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.230062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.109577 (E_RNA) where: Base-Base interactions energy: -890.556 where: short stacking energy: -361.391 Base-Backbone interact. energy: 0.280 local terms energy: -384.833911 where: bonds (distance) C4'-P energy: -70.244 bonds (distance) P-C4' energy: -74.230 flat angles C4'-P-C4' energy: -78.400 flat angles P-C4'-P energy: -59.685 tors. eta vs tors. theta energy: -102.274 Dist. restrs. and SS energy: 2.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -1263.165440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.165440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.997852 (E_RNA) where: Base-Base interactions energy: -885.441 where: short stacking energy: -380.728 Base-Backbone interact. energy: -2.675 local terms energy: -379.881744 where: bonds (distance) C4'-P energy: -64.137 bonds (distance) P-C4' energy: -68.282 flat angles C4'-P-C4' energy: -79.129 flat angles P-C4'-P energy: -64.859 tors. eta vs tors. theta energy: -103.476 Dist. restrs. and SS energy: 4.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -1219.482653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.482653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.856105 (E_RNA) where: Base-Base interactions energy: -843.886 where: short stacking energy: -361.833 Base-Backbone interact. energy: -0.130 local terms energy: -380.839914 where: bonds (distance) C4'-P energy: -65.165 bonds (distance) P-C4' energy: -66.877 flat angles C4'-P-C4' energy: -81.251 flat angles P-C4'-P energy: -62.739 tors. eta vs tors. theta energy: -104.808 Dist. restrs. and SS energy: 5.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -1119.864481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.864481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.777477 (E_RNA) where: Base-Base interactions energy: -802.546 where: short stacking energy: -318.365 Base-Backbone interact. energy: -0.929 local terms energy: -317.302905 where: bonds (distance) C4'-P energy: -53.002 bonds (distance) P-C4' energy: -67.184 flat angles C4'-P-C4' energy: -76.324 flat angles P-C4'-P energy: -39.799 tors. eta vs tors. theta energy: -80.994 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -1093.228698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.228698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.389259 (E_RNA) where: Base-Base interactions energy: -759.011 where: short stacking energy: -324.302 Base-Backbone interact. energy: -1.857 local terms energy: -340.522012 where: bonds (distance) C4'-P energy: -52.387 bonds (distance) P-C4' energy: -70.799 flat angles C4'-P-C4' energy: -79.535 flat angles P-C4'-P energy: -54.371 tors. eta vs tors. theta energy: -83.430 Dist. restrs. and SS energy: 8.161 (S_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: 343 Temperature: 1.250000 Total energy: -1073.315319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.315319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.369641 (E_RNA) where: Base-Base interactions energy: -765.933 where: short stacking energy: -321.338 Base-Backbone interact. energy: 3.016 local terms energy: -315.452350 where: bonds (distance) C4'-P energy: -52.051 bonds (distance) P-C4' energy: -62.753 flat angles C4'-P-C4' energy: -70.291 flat angles P-C4'-P energy: -51.022 tors. eta vs tors. theta energy: -79.335 Dist. restrs. and SS energy: 5.054 (S_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: 343 Temperature: 1.300000 Total energy: -950.445771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.445771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.900220 (E_RNA) where: Base-Base interactions energy: -642.568 where: short stacking energy: -259.047 Base-Backbone interact. energy: 3.866 local terms energy: -314.198385 where: bonds (distance) C4'-P energy: -63.365 bonds (distance) P-C4' energy: -65.307 flat angles C4'-P-C4' energy: -75.794 flat angles P-C4'-P energy: -44.084 tors. eta vs tors. theta energy: -65.649 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -952.032247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.032247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.398504 (E_RNA) where: Base-Base interactions energy: -704.326 where: short stacking energy: -280.417 Base-Backbone interact. energy: 2.030 local terms energy: -253.102369 where: bonds (distance) C4'-P energy: -54.614 bonds (distance) P-C4' energy: -42.284 flat angles C4'-P-C4' energy: -56.989 flat angles P-C4'-P energy: -36.182 tors. eta vs tors. theta energy: -63.032 Dist. restrs. and SS energy: 3.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1364.397482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.397482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.139620 (E_RNA) where: Base-Base interactions energy: -978.295 where: short stacking energy: -403.379 Base-Backbone interact. energy: -2.614 local terms energy: -384.230552 where: bonds (distance) C4'-P energy: -73.241 bonds (distance) P-C4' energy: -62.676 flat angles C4'-P-C4' energy: -85.579 flat angles P-C4'-P energy: -60.273 tors. eta vs tors. theta energy: -102.461 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1318.219992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.219992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.075382 (E_RNA) where: Base-Base interactions energy: -933.927 where: short stacking energy: -394.766 Base-Backbone interact. energy: -1.223 local terms energy: -386.925139 where: bonds (distance) C4'-P energy: -71.387 bonds (distance) P-C4' energy: -71.624 flat angles C4'-P-C4' energy: -83.098 flat angles P-C4'-P energy: -57.308 tors. eta vs tors. theta energy: -103.509 Dist. restrs. and SS energy: 3.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -1294.115263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.115263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.153159 (E_RNA) where: Base-Base interactions energy: -899.803 where: short stacking energy: -384.124 Base-Backbone interact. energy: -0.561 local terms energy: -396.789413 where: bonds (distance) C4'-P energy: -73.168 bonds (distance) P-C4' energy: -77.116 flat angles C4'-P-C4' energy: -77.806 flat angles P-C4'-P energy: -56.420 tors. eta vs tors. theta energy: -112.280 Dist. restrs. and SS energy: 3.038 (S_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: 344 Temperature: 1.050000 Total energy: -1255.630920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.630920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.471618 (E_RNA) where: Base-Base interactions energy: -885.147 where: short stacking energy: -370.490 Base-Backbone interact. energy: -1.058 local terms energy: -372.266304 where: bonds (distance) C4'-P energy: -60.755 bonds (distance) P-C4' energy: -71.415 flat angles C4'-P-C4' energy: -85.642 flat angles P-C4'-P energy: -51.536 tors. eta vs tors. theta energy: -102.918 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -1200.350881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.350881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.402103 (E_RNA) where: Base-Base interactions energy: -839.720 where: short stacking energy: -342.628 Base-Backbone interact. energy: 1.697 local terms energy: -367.379455 where: bonds (distance) C4'-P energy: -71.014 bonds (distance) P-C4' energy: -73.764 flat angles C4'-P-C4' energy: -71.965 flat angles P-C4'-P energy: -52.582 tors. eta vs tors. theta energy: -98.055 Dist. restrs. and SS energy: 5.051 (S_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: 344 Temperature: 1.150000 Total energy: -1103.645775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.645775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.280622 (E_RNA) where: Base-Base interactions energy: -761.681 where: short stacking energy: -306.803 Base-Backbone interact. energy: 1.179 local terms energy: -343.778440 where: bonds (distance) C4'-P energy: -74.335 bonds (distance) P-C4' energy: -64.587 flat angles C4'-P-C4' energy: -76.621 flat angles P-C4'-P energy: -58.243 tors. eta vs tors. theta energy: -69.993 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -1080.363459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.363459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.604985 (E_RNA) where: Base-Base interactions energy: -749.818 where: short stacking energy: -304.146 Base-Backbone interact. energy: -1.213 local terms energy: -335.574566 where: bonds (distance) C4'-P energy: -66.690 bonds (distance) P-C4' energy: -62.724 flat angles C4'-P-C4' energy: -71.886 flat angles P-C4'-P energy: -49.081 tors. eta vs tors. theta energy: -85.193 Dist. restrs. and SS energy: 6.242 (S_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: 344 Temperature: 1.250000 Total energy: -1058.383547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.383547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.753726 (E_RNA) where: Base-Base interactions energy: -738.756 where: short stacking energy: -294.384 Base-Backbone interact. energy: 2.572 local terms energy: -324.569898 where: bonds (distance) C4'-P energy: -51.936 bonds (distance) P-C4' energy: -81.727 flat angles C4'-P-C4' energy: -73.102 flat angles P-C4'-P energy: -49.855 tors. eta vs tors. theta energy: -67.951 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -969.936602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.936602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.960121 (E_RNA) where: Base-Base interactions energy: -695.947 where: short stacking energy: -272.691 Base-Backbone interact. energy: 3.332 local terms energy: -279.344905 where: bonds (distance) C4'-P energy: -54.272 bonds (distance) P-C4' energy: -61.463 flat angles C4'-P-C4' energy: -65.890 flat angles P-C4'-P energy: -44.160 tors. eta vs tors. theta energy: -53.560 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -953.076420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.076420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.087521 (E_RNA) where: Base-Base interactions energy: -655.328 where: short stacking energy: -254.010 Base-Backbone interact. energy: -1.368 local terms energy: -302.391864 where: bonds (distance) C4'-P energy: -58.257 bonds (distance) P-C4' energy: -76.313 flat angles C4'-P-C4' energy: -66.144 flat angles P-C4'-P energy: -43.632 tors. eta vs tors. theta energy: -58.045 Dist. restrs. and SS energy: 6.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1355.175052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.175052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.006954 (E_RNA) where: Base-Base interactions energy: -968.430 where: short stacking energy: -404.318 Base-Backbone interact. energy: -1.078 local terms energy: -386.499479 where: bonds (distance) C4'-P energy: -72.523 bonds (distance) P-C4' energy: -62.282 flat angles C4'-P-C4' energy: -86.261 flat angles P-C4'-P energy: -57.617 tors. eta vs tors. theta energy: -107.817 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1309.702571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.702571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.940282 (E_RNA) where: Base-Base interactions energy: -936.535 where: short stacking energy: -382.828 Base-Backbone interact. energy: -3.222 local terms energy: -373.183454 where: bonds (distance) C4'-P energy: -66.052 bonds (distance) P-C4' energy: -67.697 flat angles C4'-P-C4' energy: -76.932 flat angles P-C4'-P energy: -59.135 tors. eta vs tors. theta energy: -103.367 Dist. restrs. and SS energy: 3.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -1293.797350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.797350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.031882 (E_RNA) where: Base-Base interactions energy: -902.360 where: short stacking energy: -381.029 Base-Backbone interact. energy: -2.271 local terms energy: -391.401434 where: bonds (distance) C4'-P energy: -70.324 bonds (distance) P-C4' energy: -69.242 flat angles C4'-P-C4' energy: -93.379 flat angles P-C4'-P energy: -55.861 tors. eta vs tors. theta energy: -102.595 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -1247.111236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.111236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.577409 (E_RNA) where: Base-Base interactions energy: -886.237 where: short stacking energy: -362.013 Base-Backbone interact. energy: -1.210 local terms energy: -362.130624 where: bonds (distance) C4'-P energy: -63.287 bonds (distance) P-C4' energy: -60.892 flat angles C4'-P-C4' energy: -82.562 flat angles P-C4'-P energy: -62.522 tors. eta vs tors. theta energy: -92.868 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -1188.467998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.467998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.733726 (E_RNA) where: Base-Base interactions energy: -859.397 where: short stacking energy: -351.781 Base-Backbone interact. energy: -3.224 local terms energy: -331.113046 where: bonds (distance) C4'-P energy: -61.342 bonds (distance) P-C4' energy: -62.716 flat angles C4'-P-C4' energy: -69.325 flat angles P-C4'-P energy: -48.856 tors. eta vs tors. theta energy: -88.874 Dist. restrs. and SS energy: 5.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -1092.227647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.227647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.374397 (E_RNA) where: Base-Base interactions energy: -751.119 where: short stacking energy: -303.187 Base-Backbone interact. energy: -2.112 local terms energy: -341.143050 where: bonds (distance) C4'-P energy: -60.190 bonds (distance) P-C4' energy: -76.671 flat angles C4'-P-C4' energy: -77.087 flat angles P-C4'-P energy: -49.661 tors. eta vs tors. theta energy: -77.534 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -1066.228095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.228095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.708646 (E_RNA) where: Base-Base interactions energy: -750.808 where: short stacking energy: -297.217 Base-Backbone interact. energy: -0.979 local terms energy: -317.921568 where: bonds (distance) C4'-P energy: -63.043 bonds (distance) P-C4' energy: -59.108 flat angles C4'-P-C4' energy: -73.230 flat angles P-C4'-P energy: -42.750 tors. eta vs tors. theta energy: -79.790 Dist. restrs. and SS energy: 3.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -1013.441056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.441056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.632584 (E_RNA) where: Base-Base interactions energy: -714.580 where: short stacking energy: -292.039 Base-Backbone interact. energy: -1.348 local terms energy: -301.704313 where: bonds (distance) C4'-P energy: -61.801 bonds (distance) P-C4' energy: -65.915 flat angles C4'-P-C4' energy: -59.900 flat angles P-C4'-P energy: -49.376 tors. eta vs tors. theta energy: -64.713 Dist. restrs. and SS energy: 4.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -964.758686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.758686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.324980 (E_RNA) where: Base-Base interactions energy: -689.253 where: short stacking energy: -257.168 Base-Backbone interact. energy: 2.970 local terms energy: -284.042039 where: bonds (distance) C4'-P energy: -57.372 bonds (distance) P-C4' energy: -62.160 flat angles C4'-P-C4' energy: -58.802 flat angles P-C4'-P energy: -36.999 tors. eta vs tors. theta energy: -68.708 Dist. restrs. and SS energy: 5.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -954.563722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.563722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.255369 (E_RNA) where: Base-Base interactions energy: -676.360 where: short stacking energy: -269.920 Base-Backbone interact. energy: -0.081 local terms energy: -280.814511 where: bonds (distance) C4'-P energy: -46.299 bonds (distance) P-C4' energy: -62.039 flat angles C4'-P-C4' energy: -75.618 flat angles P-C4'-P energy: -37.520 tors. eta vs tors. theta energy: -59.340 Dist. restrs. and SS energy: 2.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1331.067861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.067861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.353144 (E_RNA) where: Base-Base interactions energy: -947.300 where: short stacking energy: -388.796 Base-Backbone interact. energy: -2.145 local terms energy: -383.907788 where: bonds (distance) C4'-P energy: -66.460 bonds (distance) P-C4' energy: -77.601 flat angles C4'-P-C4' energy: -78.942 flat angles P-C4'-P energy: -59.569 tors. eta vs tors. theta energy: -101.335 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1319.110449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.110449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.058564 (E_RNA) where: Base-Base interactions energy: -926.118 where: short stacking energy: -391.177 Base-Backbone interact. energy: -2.163 local terms energy: -391.777176 where: bonds (distance) C4'-P energy: -77.145 bonds (distance) P-C4' energy: -70.488 flat angles C4'-P-C4' energy: -84.949 flat angles P-C4'-P energy: -50.765 tors. eta vs tors. theta energy: -108.430 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -1297.976993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.976993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.818697 (E_RNA) where: Base-Base interactions energy: -899.726 where: short stacking energy: -384.168 Base-Backbone interact. energy: -0.378 local terms energy: -400.715079 where: bonds (distance) C4'-P energy: -75.814 bonds (distance) P-C4' energy: -74.257 flat angles C4'-P-C4' energy: -86.905 flat angles P-C4'-P energy: -54.830 tors. eta vs tors. theta energy: -108.908 Dist. restrs. and SS energy: 2.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -1245.469336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.469336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.589847 (E_RNA) where: Base-Base interactions energy: -888.014 where: short stacking energy: -357.320 Base-Backbone interact. energy: -0.878 local terms energy: -359.698254 where: bonds (distance) C4'-P energy: -63.246 bonds (distance) P-C4' energy: -69.974 flat angles C4'-P-C4' energy: -81.736 flat angles P-C4'-P energy: -49.916 tors. eta vs tors. theta energy: -94.826 Dist. restrs. and SS energy: 3.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -1238.181347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.181347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.168932 (E_RNA) where: Base-Base interactions energy: -885.395 where: short stacking energy: -355.179 Base-Backbone interact. energy: -0.610 local terms energy: -356.164179 where: bonds (distance) C4'-P energy: -71.375 bonds (distance) P-C4' energy: -69.704 flat angles C4'-P-C4' energy: -72.151 flat angles P-C4'-P energy: -48.041 tors. eta vs tors. theta energy: -94.893 Dist. restrs. and SS energy: 3.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -1102.634054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.634054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.511255 (E_RNA) where: Base-Base interactions energy: -770.763 where: short stacking energy: -324.188 Base-Backbone interact. energy: 0.297 local terms energy: -334.044624 where: bonds (distance) C4'-P energy: -63.964 bonds (distance) P-C4' energy: -69.835 flat angles C4'-P-C4' energy: -72.510 flat angles P-C4'-P energy: -48.552 tors. eta vs tors. theta energy: -79.184 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -1078.600327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.600327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.537160 (E_RNA) where: Base-Base interactions energy: -768.478 where: short stacking energy: -320.925 Base-Backbone interact. energy: -0.584 local terms energy: -312.475157 where: bonds (distance) C4'-P energy: -55.683 bonds (distance) P-C4' energy: -66.415 flat angles C4'-P-C4' energy: -66.242 flat angles P-C4'-P energy: -45.391 tors. eta vs tors. theta energy: -78.744 Dist. restrs. and SS energy: 2.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -1020.686446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.686446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.830698 (E_RNA) where: Base-Base interactions energy: -712.544 where: short stacking energy: -285.315 Base-Backbone interact. energy: -1.122 local terms energy: -308.164553 where: bonds (distance) C4'-P energy: -62.124 bonds (distance) P-C4' energy: -72.592 flat angles C4'-P-C4' energy: -69.690 flat angles P-C4'-P energy: -42.142 tors. eta vs tors. theta energy: -61.617 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -990.001910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.001910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.219411 (E_RNA) where: Base-Base interactions energy: -709.478 where: short stacking energy: -278.979 Base-Backbone interact. energy: 1.378 local terms energy: -287.119480 where: bonds (distance) C4'-P energy: -57.321 bonds (distance) P-C4' energy: -61.782 flat angles C4'-P-C4' energy: -62.207 flat angles P-C4'-P energy: -38.629 tors. eta vs tors. theta energy: -67.180 Dist. restrs. and SS energy: 5.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -922.699131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.699131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.177024 (E_RNA) where: Base-Base interactions energy: -651.914 where: short stacking energy: -261.395 Base-Backbone interact. energy: -1.804 local terms energy: -272.458819 where: bonds (distance) C4'-P energy: -71.755 bonds (distance) P-C4' energy: -61.856 flat angles C4'-P-C4' energy: -49.530 flat angles P-C4'-P energy: -28.392 tors. eta vs tors. theta energy: -60.925 Dist. restrs. and SS energy: 3.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1336.357505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.357505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.868710 (E_RNA) where: Base-Base interactions energy: -945.168 where: short stacking energy: -376.095 Base-Backbone interact. energy: -0.691 local terms energy: -394.008867 where: bonds (distance) C4'-P energy: -79.654 bonds (distance) P-C4' energy: -71.442 flat angles C4'-P-C4' energy: -81.118 flat angles P-C4'-P energy: -60.256 tors. eta vs tors. theta energy: -101.539 Dist. restrs. and SS energy: 3.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1303.515473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.515473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.767869 (E_RNA) where: Base-Base interactions energy: -914.331 where: short stacking energy: -381.522 Base-Backbone interact. energy: -1.820 local terms energy: -390.616805 where: bonds (distance) C4'-P energy: -77.121 bonds (distance) P-C4' energy: -74.112 flat angles C4'-P-C4' energy: -84.163 flat angles P-C4'-P energy: -52.675 tors. eta vs tors. theta energy: -102.546 Dist. restrs. and SS energy: 3.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -1256.187207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.187207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.876695 (E_RNA) where: Base-Base interactions energy: -888.330 where: short stacking energy: -379.073 Base-Backbone interact. energy: -0.118 local terms energy: -368.428696 where: bonds (distance) C4'-P energy: -62.026 bonds (distance) P-C4' energy: -74.291 flat angles C4'-P-C4' energy: -83.478 flat angles P-C4'-P energy: -49.331 tors. eta vs tors. theta energy: -99.303 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -1234.540810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.540810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.071467 (E_RNA) where: Base-Base interactions energy: -870.560 where: short stacking energy: -350.229 Base-Backbone interact. energy: 1.667 local terms energy: -368.178473 where: bonds (distance) C4'-P energy: -68.700 bonds (distance) P-C4' energy: -65.110 flat angles C4'-P-C4' energy: -81.797 flat angles P-C4'-P energy: -58.750 tors. eta vs tors. theta energy: -93.821 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -1195.197209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.197209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.077138 (E_RNA) where: Base-Base interactions energy: -853.788 where: short stacking energy: -339.761 Base-Backbone interact. energy: 0.676 local terms energy: -346.965491 where: bonds (distance) C4'-P energy: -61.930 bonds (distance) P-C4' energy: -72.640 flat angles C4'-P-C4' energy: -66.734 flat angles P-C4'-P energy: -51.605 tors. eta vs tors. theta energy: -94.056 Dist. restrs. and SS energy: 4.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -1138.711241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.711241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.543014 (E_RNA) where: Base-Base interactions energy: -804.747 where: short stacking energy: -345.889 Base-Backbone interact. energy: -0.528 local terms energy: -338.267557 where: bonds (distance) C4'-P energy: -52.000 bonds (distance) P-C4' energy: -63.467 flat angles C4'-P-C4' energy: -80.040 flat angles P-C4'-P energy: -50.225 tors. eta vs tors. theta energy: -92.535 Dist. restrs. and SS energy: 4.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -1082.803537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.803537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.880186 (E_RNA) where: Base-Base interactions energy: -765.639 where: short stacking energy: -305.754 Base-Backbone interact. energy: 0.232 local terms energy: -324.472988 where: bonds (distance) C4'-P energy: -61.956 bonds (distance) P-C4' energy: -62.692 flat angles C4'-P-C4' energy: -79.579 flat angles P-C4'-P energy: -44.371 tors. eta vs tors. theta energy: -75.875 Dist. restrs. and SS energy: 7.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -1040.689698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.689698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.809064 (E_RNA) where: Base-Base interactions energy: -744.649 where: short stacking energy: -310.620 Base-Backbone interact. energy: -0.663 local terms energy: -301.497433 where: bonds (distance) C4'-P energy: -49.869 bonds (distance) P-C4' energy: -63.114 flat angles C4'-P-C4' energy: -74.655 flat angles P-C4'-P energy: -34.768 tors. eta vs tors. theta energy: -79.091 Dist. restrs. and SS energy: 6.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -1019.058053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.058053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.409882 (E_RNA) where: Base-Base interactions energy: -714.248 where: short stacking energy: -308.555 Base-Backbone interact. energy: 1.462 local terms energy: -309.624299 where: bonds (distance) C4'-P energy: -60.798 bonds (distance) P-C4' energy: -60.521 flat angles C4'-P-C4' energy: -68.052 flat angles P-C4'-P energy: -35.565 tors. eta vs tors. theta energy: -84.689 Dist. restrs. and SS energy: 3.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -949.933599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.933599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.449050 (E_RNA) where: Base-Base interactions energy: -669.303 where: short stacking energy: -274.411 Base-Backbone interact. energy: 2.142 local terms energy: -285.287967 where: bonds (distance) C4'-P energy: -63.144 bonds (distance) P-C4' energy: -60.414 flat angles C4'-P-C4' energy: -60.396 flat angles P-C4'-P energy: -33.969 tors. eta vs tors. theta energy: -67.365 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1352.482206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.482206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.440666 (E_RNA) where: Base-Base interactions energy: -947.671 where: short stacking energy: -393.011 Base-Backbone interact. energy: -1.474 local terms energy: -406.295643 where: bonds (distance) C4'-P energy: -72.558 bonds (distance) P-C4' energy: -78.707 flat angles C4'-P-C4' energy: -86.326 flat angles P-C4'-P energy: -57.028 tors. eta vs tors. theta energy: -111.676 Dist. restrs. and SS energy: 2.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1289.540912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.540912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.288509 (E_RNA) where: Base-Base interactions energy: -903.432 where: short stacking energy: -369.484 Base-Backbone interact. energy: -2.592 local terms energy: -388.264793 where: bonds (distance) C4'-P energy: -76.847 bonds (distance) P-C4' energy: -75.678 flat angles C4'-P-C4' energy: -84.813 flat angles P-C4'-P energy: -55.588 tors. eta vs tors. theta energy: -95.339 Dist. restrs. and SS energy: 4.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -1275.034014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.034014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.343304 (E_RNA) where: Base-Base interactions energy: -907.250 where: short stacking energy: -382.585 Base-Backbone interact. energy: 0.674 local terms energy: -369.767293 where: bonds (distance) C4'-P energy: -78.076 bonds (distance) P-C4' energy: -66.710 flat angles C4'-P-C4' energy: -75.267 flat angles P-C4'-P energy: -48.653 tors. eta vs tors. theta energy: -101.062 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -1256.482702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.482702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.767165 (E_RNA) where: Base-Base interactions energy: -902.727 where: short stacking energy: -362.879 Base-Backbone interact. energy: 0.506 local terms energy: -356.545913 where: bonds (distance) C4'-P energy: -73.760 bonds (distance) P-C4' energy: -60.843 flat angles C4'-P-C4' energy: -79.382 flat angles P-C4'-P energy: -50.430 tors. eta vs tors. theta energy: -92.130 Dist. restrs. and SS energy: 2.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -1174.753318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.753318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.561463 (E_RNA) where: Base-Base interactions energy: -838.670 where: short stacking energy: -335.350 Base-Backbone interact. energy: 1.025 local terms energy: -340.916781 where: bonds (distance) C4'-P energy: -65.665 bonds (distance) P-C4' energy: -59.569 flat angles C4'-P-C4' energy: -74.132 flat angles P-C4'-P energy: -50.312 tors. eta vs tors. theta energy: -91.238 Dist. restrs. and SS energy: 3.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -1125.139492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.139492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.457814 (E_RNA) where: Base-Base interactions energy: -809.332 where: short stacking energy: -340.102 Base-Backbone interact. energy: -1.163 local terms energy: -316.962809 where: bonds (distance) C4'-P energy: -53.352 bonds (distance) P-C4' energy: -55.832 flat angles C4'-P-C4' energy: -74.617 flat angles P-C4'-P energy: -45.926 tors. eta vs tors. theta energy: -87.235 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -1108.008079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.008079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.525417 (E_RNA) where: Base-Base interactions energy: -787.061 where: short stacking energy: -330.925 Base-Backbone interact. energy: -1.622 local terms energy: -321.843093 where: bonds (distance) C4'-P energy: -63.833 bonds (distance) P-C4' energy: -58.213 flat angles C4'-P-C4' energy: -71.770 flat angles P-C4'-P energy: -43.442 tors. eta vs tors. theta energy: -84.585 Dist. restrs. and SS energy: 2.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -1058.350701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.350701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.396683 (E_RNA) where: Base-Base interactions energy: -747.248 where: short stacking energy: -291.871 Base-Backbone interact. energy: -0.433 local terms energy: -312.715142 where: bonds (distance) C4'-P energy: -58.880 bonds (distance) P-C4' energy: -69.928 flat angles C4'-P-C4' energy: -64.360 flat angles P-C4'-P energy: -48.098 tors. eta vs tors. theta energy: -71.450 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -996.499434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.499434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.359839 (E_RNA) where: Base-Base interactions energy: -700.631 where: short stacking energy: -280.995 Base-Backbone interact. energy: -2.318 local terms energy: -299.410870 where: bonds (distance) C4'-P energy: -56.437 bonds (distance) P-C4' energy: -66.719 flat angles C4'-P-C4' energy: -70.188 flat angles P-C4'-P energy: -43.018 tors. eta vs tors. theta energy: -63.049 Dist. restrs. and SS energy: 5.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -915.711618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.711618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.587589 (E_RNA) where: Base-Base interactions energy: -638.465 where: short stacking energy: -267.714 Base-Backbone interact. energy: -0.869 local terms energy: -284.254413 where: bonds (distance) C4'-P energy: -56.202 bonds (distance) P-C4' energy: -60.990 flat angles C4'-P-C4' energy: -62.616 flat angles P-C4'-P energy: -46.654 tors. eta vs tors. theta energy: -57.792 Dist. restrs. and SS energy: 7.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1332.689851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.689851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.217230 (E_RNA) where: Base-Base interactions energy: -929.994 where: short stacking energy: -382.383 Base-Backbone interact. energy: -1.457 local terms energy: -403.766479 where: bonds (distance) C4'-P energy: -76.528 bonds (distance) P-C4' energy: -75.783 flat angles C4'-P-C4' energy: -89.166 flat angles P-C4'-P energy: -60.777 tors. eta vs tors. theta energy: -101.514 Dist. restrs. and SS energy: 2.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1295.352129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.352129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.401742 (E_RNA) where: Base-Base interactions energy: -910.549 where: short stacking energy: -393.161 Base-Backbone interact. energy: 1.036 local terms energy: -389.889263 where: bonds (distance) C4'-P energy: -72.635 bonds (distance) P-C4' energy: -69.049 flat angles C4'-P-C4' energy: -86.040 flat angles P-C4'-P energy: -54.600 tors. eta vs tors. theta energy: -107.565 Dist. restrs. and SS energy: 4.050 (S_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: 349 Temperature: 1.000000 Total energy: -1305.434595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.434595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.774628 (E_RNA) where: Base-Base interactions energy: -908.790 where: short stacking energy: -377.798 Base-Backbone interact. energy: -0.674 local terms energy: -397.311154 where: bonds (distance) C4'-P energy: -71.256 bonds (distance) P-C4' energy: -79.649 flat angles C4'-P-C4' energy: -81.859 flat angles P-C4'-P energy: -57.208 tors. eta vs tors. theta energy: -107.340 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -1241.215116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.215116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.594467 (E_RNA) where: Base-Base interactions energy: -887.726 where: short stacking energy: -361.154 Base-Backbone interact. energy: -0.836 local terms energy: -354.032157 where: bonds (distance) C4'-P energy: -56.185 bonds (distance) P-C4' energy: -72.302 flat angles C4'-P-C4' energy: -79.348 flat angles P-C4'-P energy: -51.350 tors. eta vs tors. theta energy: -94.848 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -1171.884557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.884557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.105297 (E_RNA) where: Base-Base interactions energy: -850.735 where: short stacking energy: -349.161 Base-Backbone interact. energy: -1.260 local terms energy: -325.110446 where: bonds (distance) C4'-P energy: -46.114 bonds (distance) P-C4' energy: -62.086 flat angles C4'-P-C4' energy: -73.409 flat angles P-C4'-P energy: -51.173 tors. eta vs tors. theta energy: -92.329 Dist. restrs. and SS energy: 5.221 (S_DIST_RNA) chem. 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: -1157.590982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.590982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.251901 (E_RNA) where: Base-Base interactions energy: -821.288 where: short stacking energy: -342.214 Base-Backbone interact. energy: -1.621 local terms energy: -337.342654 where: bonds (distance) C4'-P energy: -65.519 bonds (distance) P-C4' energy: -61.719 flat angles C4'-P-C4' energy: -74.960 flat angles P-C4'-P energy: -51.352 tors. eta vs tors. theta energy: -83.793 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -1099.100594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.100594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.275931 (E_RNA) where: Base-Base interactions energy: -769.458 where: short stacking energy: -300.318 Base-Backbone interact. energy: -2.516 local terms energy: -328.301486 where: bonds (distance) C4'-P energy: -51.783 bonds (distance) P-C4' energy: -69.262 flat angles C4'-P-C4' energy: -77.283 flat angles P-C4'-P energy: -51.422 tors. eta vs tors. theta energy: -78.551 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -1022.145102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.145102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.085885 (E_RNA) where: Base-Base interactions energy: -721.147 where: short stacking energy: -286.778 Base-Backbone interact. energy: -1.141 local terms energy: -304.798232 where: bonds (distance) C4'-P energy: -64.646 bonds (distance) P-C4' energy: -61.729 flat angles C4'-P-C4' energy: -64.182 flat angles P-C4'-P energy: -46.920 tors. eta vs tors. theta energy: -67.321 Dist. restrs. and SS energy: 4.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -982.941648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.941648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.721784 (E_RNA) where: Base-Base interactions energy: -698.722 where: short stacking energy: -291.406 Base-Backbone interact. energy: 1.929 local terms energy: -289.928399 where: bonds (distance) C4'-P energy: -49.372 bonds (distance) P-C4' energy: -58.492 flat angles C4'-P-C4' energy: -62.946 flat angles P-C4'-P energy: -49.632 tors. eta vs tors. theta energy: -69.487 Dist. restrs. and SS energy: 3.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -956.705560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.705560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.146982 (E_RNA) where: Base-Base interactions energy: -697.078 where: short stacking energy: -277.742 Base-Backbone interact. energy: -0.673 local terms energy: -268.395196 where: bonds (distance) C4'-P energy: -33.887 bonds (distance) P-C4' energy: -62.585 flat angles C4'-P-C4' energy: -70.170 flat angles P-C4'-P energy: -35.980 tors. eta vs tors. theta energy: -65.774 Dist. restrs. and SS energy: 9.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1330.447062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.447062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.760466 (E_RNA) where: Base-Base interactions energy: -937.246 where: short stacking energy: -396.644 Base-Backbone interact. energy: -0.332 local terms energy: -396.181960 where: bonds (distance) C4'-P energy: -67.273 bonds (distance) P-C4' energy: -81.166 flat angles C4'-P-C4' energy: -88.714 flat angles P-C4'-P energy: -48.789 tors. eta vs tors. theta energy: -110.239 Dist. restrs. and SS energy: 3.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1315.175237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.175237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.268905 (E_RNA) where: Base-Base interactions energy: -935.126 where: short stacking energy: -385.628 Base-Backbone interact. energy: 0.858 local terms energy: -384.001210 where: bonds (distance) C4'-P energy: -71.388 bonds (distance) P-C4' energy: -79.331 flat angles C4'-P-C4' energy: -77.408 flat angles P-C4'-P energy: -52.365 tors. eta vs tors. theta energy: -103.510 Dist. restrs. and SS energy: 3.094 (S_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: 350 Temperature: 1.000000 Total energy: -1295.344018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.344018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.620621 (E_RNA) where: Base-Base interactions energy: -918.890 where: short stacking energy: -376.134 Base-Backbone interact. energy: 1.891 local terms energy: -379.621425 where: bonds (distance) C4'-P energy: -72.204 bonds (distance) P-C4' energy: -72.516 flat angles C4'-P-C4' energy: -80.759 flat angles P-C4'-P energy: -50.743 tors. eta vs tors. theta energy: -103.399 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -1232.459792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.459792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.782780 (E_RNA) where: Base-Base interactions energy: -864.295 where: short stacking energy: -356.022 Base-Backbone interact. energy: -1.129 local terms energy: -369.359380 where: bonds (distance) C4'-P energy: -54.000 bonds (distance) P-C4' energy: -78.048 flat angles C4'-P-C4' energy: -87.764 flat angles P-C4'-P energy: -57.137 tors. eta vs tors. theta energy: -92.410 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -1181.726498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.726498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.592815 (E_RNA) where: Base-Base interactions energy: -846.920 where: short stacking energy: -344.763 Base-Backbone interact. energy: -0.309 local terms energy: -336.362962 where: bonds (distance) C4'-P energy: -61.837 bonds (distance) P-C4' energy: -55.356 flat angles C4'-P-C4' energy: -80.479 flat angles P-C4'-P energy: -52.303 tors. eta vs tors. theta energy: -86.387 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -1168.646908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.646908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.808476 (E_RNA) where: Base-Base interactions energy: -847.673 where: short stacking energy: -346.050 Base-Backbone interact. energy: -1.533 local terms energy: -327.602503 where: bonds (distance) C4'-P energy: -61.211 bonds (distance) P-C4' energy: -54.085 flat angles C4'-P-C4' energy: -74.265 flat angles P-C4'-P energy: -53.484 tors. eta vs tors. theta energy: -84.557 Dist. restrs. and SS energy: 8.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -1050.974784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.974784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.840661 (E_RNA) where: Base-Base interactions energy: -758.949 where: short stacking energy: -295.617 Base-Backbone interact. energy: -0.648 local terms energy: -296.243511 where: bonds (distance) C4'-P energy: -55.998 bonds (distance) P-C4' energy: -54.963 flat angles C4'-P-C4' energy: -73.428 flat angles P-C4'-P energy: -46.131 tors. eta vs tors. theta energy: -65.724 Dist. restrs. and SS energy: 4.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -1071.691160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.691160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.836578 (E_RNA) where: Base-Base interactions energy: -765.495 where: short stacking energy: -303.152 Base-Backbone interact. energy: -1.413 local terms energy: -309.929530 where: bonds (distance) C4'-P energy: -65.861 bonds (distance) P-C4' energy: -67.723 flat angles C4'-P-C4' energy: -52.053 flat angles P-C4'-P energy: -52.764 tors. eta vs tors. theta energy: -71.528 Dist. restrs. and SS energy: 5.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -990.155402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.155402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.264768 (E_RNA) where: Base-Base interactions energy: -699.747 where: short stacking energy: -273.476 Base-Backbone interact. energy: -2.527 local terms energy: -289.990374 where: bonds (distance) C4'-P energy: -51.145 bonds (distance) P-C4' energy: -66.373 flat angles C4'-P-C4' energy: -72.725 flat angles P-C4'-P energy: -37.605 tors. eta vs tors. theta energy: -62.142 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -949.255031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.255031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.054129 (E_RNA) where: Base-Base interactions energy: -643.149 where: short stacking energy: -250.895 Base-Backbone interact. energy: 3.324 local terms energy: -318.228788 where: bonds (distance) C4'-P energy: -59.761 bonds (distance) P-C4' energy: -68.995 flat angles C4'-P-C4' energy: -76.125 flat angles P-C4'-P energy: -46.258 tors. eta vs tors. theta energy: -67.090 Dist. restrs. and SS energy: 8.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1335.571577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.571577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.174021 (E_RNA) where: Base-Base interactions energy: -927.620 where: short stacking energy: -406.189 Base-Backbone interact. energy: -1.458 local terms energy: -411.095594 where: bonds (distance) C4'-P energy: -75.719 bonds (distance) P-C4' energy: -77.875 flat angles C4'-P-C4' energy: -93.921 flat angles P-C4'-P energy: -52.691 tors. eta vs tors. theta energy: -110.889 Dist. restrs. and SS energy: 4.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1329.996941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.996941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.558478 (E_RNA) where: Base-Base interactions energy: -930.617 where: short stacking energy: -382.014 Base-Backbone interact. energy: -2.561 local terms energy: -399.380181 where: bonds (distance) C4'-P energy: -71.158 bonds (distance) P-C4' energy: -76.083 flat angles C4'-P-C4' energy: -85.110 flat angles P-C4'-P energy: -62.883 tors. eta vs tors. theta energy: -104.148 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -1305.819872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.819872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.459373 (E_RNA) where: Base-Base interactions energy: -913.930 where: short stacking energy: -382.328 Base-Backbone interact. energy: -3.445 local terms energy: -389.085246 where: bonds (distance) C4'-P energy: -72.069 bonds (distance) P-C4' energy: -71.628 flat angles C4'-P-C4' energy: -84.144 flat angles P-C4'-P energy: -56.796 tors. eta vs tors. theta energy: -104.448 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -1239.793681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.793681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.136336 (E_RNA) where: Base-Base interactions energy: -886.410 where: short stacking energy: -356.218 Base-Backbone interact. energy: 1.399 local terms energy: -357.125149 where: bonds (distance) C4'-P energy: -76.621 bonds (distance) P-C4' energy: -58.046 flat angles C4'-P-C4' energy: -81.721 flat angles P-C4'-P energy: -50.006 tors. eta vs tors. theta energy: -90.732 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -1152.276436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.276436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.279962 (E_RNA) where: Base-Base interactions energy: -832.016 where: short stacking energy: -345.694 Base-Backbone interact. energy: -0.749 local terms energy: -321.515206 where: bonds (distance) C4'-P energy: -64.437 bonds (distance) P-C4' energy: -62.199 flat angles C4'-P-C4' energy: -80.285 flat angles P-C4'-P energy: -36.159 tors. eta vs tors. theta energy: -78.436 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -1157.834793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.834793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.183670 (E_RNA) where: Base-Base interactions energy: -825.966 where: short stacking energy: -346.895 Base-Backbone interact. energy: -1.534 local terms energy: -335.683763 where: bonds (distance) C4'-P energy: -61.785 bonds (distance) P-C4' energy: -60.364 flat angles C4'-P-C4' energy: -70.421 flat angles P-C4'-P energy: -50.162 tors. eta vs tors. theta energy: -92.951 Dist. restrs. and SS energy: 5.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -1098.748804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.748804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.565321 (E_RNA) where: Base-Base interactions energy: -786.832 where: short stacking energy: -331.999 Base-Backbone interact. energy: -0.619 local terms energy: -316.113614 where: bonds (distance) C4'-P energy: -63.618 bonds (distance) P-C4' energy: -64.336 flat angles C4'-P-C4' energy: -71.454 flat angles P-C4'-P energy: -41.361 tors. eta vs tors. theta energy: -75.345 Dist. restrs. and SS energy: 4.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -1042.731759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.731759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.832689 (E_RNA) where: Base-Base interactions energy: -713.891 where: short stacking energy: -283.382 Base-Backbone interact. energy: 0.607 local terms energy: -330.549387 where: bonds (distance) C4'-P energy: -70.298 bonds (distance) P-C4' energy: -73.636 flat angles C4'-P-C4' energy: -73.239 flat angles P-C4'-P energy: -49.396 tors. eta vs tors. theta energy: -63.980 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -988.660523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.660523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.428820 (E_RNA) where: Base-Base interactions energy: -724.796 where: short stacking energy: -281.604 Base-Backbone interact. energy: 1.199 local terms energy: -268.831978 where: bonds (distance) C4'-P energy: -49.254 bonds (distance) P-C4' energy: -48.750 flat angles C4'-P-C4' energy: -58.938 flat angles P-C4'-P energy: -46.163 tors. eta vs tors. theta energy: -65.727 Dist. restrs. and SS energy: 3.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -958.865822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.865822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.017079 (E_RNA) where: Base-Base interactions energy: -662.437 where: short stacking energy: -274.556 Base-Backbone interact. energy: -1.384 local terms energy: -305.196247 where: bonds (distance) C4'-P energy: -46.014 bonds (distance) P-C4' energy: -73.121 flat angles C4'-P-C4' energy: -66.198 flat angles P-C4'-P energy: -45.265 tors. eta vs tors. theta energy: -74.599 Dist. restrs. and SS energy: 10.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1328.645868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.645868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.111098 (E_RNA) where: Base-Base interactions energy: -927.849 where: short stacking energy: -391.996 Base-Backbone interact. energy: -3.172 local terms energy: -403.090535 where: bonds (distance) C4'-P energy: -72.451 bonds (distance) P-C4' energy: -79.653 flat angles C4'-P-C4' energy: -87.249 flat angles P-C4'-P energy: -53.853 tors. eta vs tors. theta energy: -109.885 Dist. restrs. and SS energy: 5.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1322.262717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.262717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.353129 (E_RNA) where: Base-Base interactions energy: -927.573 where: short stacking energy: -382.887 Base-Backbone interact. energy: -1.933 local terms energy: -395.846933 where: bonds (distance) C4'-P energy: -68.935 bonds (distance) P-C4' energy: -82.518 flat angles C4'-P-C4' energy: -83.534 flat angles P-C4'-P energy: -50.930 tors. eta vs tors. theta energy: -109.930 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -1323.252148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.252148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.644663 (E_RNA) where: Base-Base interactions energy: -929.954 where: short stacking energy: -373.332 Base-Backbone interact. energy: -2.862 local terms energy: -390.828272 where: bonds (distance) C4'-P energy: -71.902 bonds (distance) P-C4' energy: -79.974 flat angles C4'-P-C4' energy: -83.411 flat angles P-C4'-P energy: -48.941 tors. eta vs tors. theta energy: -106.600 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -1238.861972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.861972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.714060 (E_RNA) where: Base-Base interactions energy: -870.867 where: short stacking energy: -345.313 Base-Backbone interact. energy: -3.279 local terms energy: -367.568020 where: bonds (distance) C4'-P energy: -74.368 bonds (distance) P-C4' energy: -69.341 flat angles C4'-P-C4' energy: -75.917 flat angles P-C4'-P energy: -51.400 tors. eta vs tors. theta energy: -96.542 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -1190.791855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.791855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.968382 (E_RNA) where: Base-Base interactions energy: -841.835 where: short stacking energy: -347.254 Base-Backbone interact. energy: -2.170 local terms energy: -348.963369 where: bonds (distance) C4'-P energy: -69.232 bonds (distance) P-C4' energy: -68.818 flat angles C4'-P-C4' energy: -77.995 flat angles P-C4'-P energy: -46.711 tors. eta vs tors. theta energy: -86.208 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -1141.996733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.996733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.166323 (E_RNA) where: Base-Base interactions energy: -826.494 where: short stacking energy: -349.244 Base-Backbone interact. energy: -2.230 local terms energy: -322.441557 where: bonds (distance) C4'-P energy: -61.531 bonds (distance) P-C4' energy: -57.936 flat angles C4'-P-C4' energy: -64.449 flat angles P-C4'-P energy: -46.736 tors. eta vs tors. theta energy: -91.789 Dist. restrs. and SS energy: 9.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -1108.055715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.055715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.584857 (E_RNA) where: Base-Base interactions energy: -788.367 where: short stacking energy: -314.922 Base-Backbone interact. energy: 1.328 local terms energy: -325.545417 where: bonds (distance) C4'-P energy: -69.068 bonds (distance) P-C4' energy: -50.062 flat angles C4'-P-C4' energy: -83.287 flat angles P-C4'-P energy: -42.772 tors. eta vs tors. theta energy: -80.356 Dist. restrs. and SS energy: 4.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -1028.366721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.366721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.809057 (E_RNA) where: Base-Base interactions energy: -732.908 where: short stacking energy: -298.100 Base-Backbone interact. energy: 0.790 local terms energy: -297.691053 where: bonds (distance) C4'-P energy: -66.011 bonds (distance) P-C4' energy: -55.107 flat angles C4'-P-C4' energy: -59.247 flat angles P-C4'-P energy: -38.219 tors. eta vs tors. theta energy: -79.108 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -1003.318115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.318115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.798219 (E_RNA) where: Base-Base interactions energy: -703.273 where: short stacking energy: -275.574 Base-Backbone interact. energy: 3.241 local terms energy: -308.765645 where: bonds (distance) C4'-P energy: -53.768 bonds (distance) P-C4' energy: -59.827 flat angles C4'-P-C4' energy: -72.313 flat angles P-C4'-P energy: -49.483 tors. eta vs tors. theta energy: -73.375 Dist. restrs. and SS energy: 5.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -936.869377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.869377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.568737 (E_RNA) where: Base-Base interactions energy: -665.429 where: short stacking energy: -260.441 Base-Backbone interact. energy: -1.129 local terms energy: -277.010567 where: bonds (distance) C4'-P energy: -49.952 bonds (distance) P-C4' energy: -58.566 flat angles C4'-P-C4' energy: -62.155 flat angles P-C4'-P energy: -42.016 tors. eta vs tors. theta energy: -64.322 Dist. restrs. and SS energy: 6.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1327.072473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.072473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.291305 (E_RNA) where: Base-Base interactions energy: -937.846 where: short stacking energy: -394.229 Base-Backbone interact. energy: -2.321 local terms energy: -392.124330 where: bonds (distance) C4'-P energy: -75.423 bonds (distance) P-C4' energy: -71.938 flat angles C4'-P-C4' energy: -82.126 flat angles P-C4'-P energy: -56.584 tors. eta vs tors. theta energy: -106.052 Dist. restrs. and SS energy: 5.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -1319.484609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.484609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.544214 (E_RNA) where: Base-Base interactions energy: -944.482 where: short stacking energy: -373.748 Base-Backbone interact. energy: 0.320 local terms energy: -378.381656 where: bonds (distance) C4'-P energy: -71.889 bonds (distance) P-C4' energy: -68.218 flat angles C4'-P-C4' energy: -81.423 flat angles P-C4'-P energy: -58.220 tors. eta vs tors. theta energy: -98.631 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -1306.749689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.749689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.575323 (E_RNA) where: Base-Base interactions energy: -915.651 where: short stacking energy: -371.794 Base-Backbone interact. energy: -5.581 local terms energy: -386.342716 where: bonds (distance) C4'-P energy: -61.526 bonds (distance) P-C4' energy: -81.072 flat angles C4'-P-C4' energy: -81.280 flat angles P-C4'-P energy: -54.535 tors. eta vs tors. theta energy: -107.930 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -1228.337412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.337412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.911188 (E_RNA) where: Base-Base interactions energy: -860.574 where: short stacking energy: -351.345 Base-Backbone interact. energy: -0.085 local terms energy: -370.252514 where: bonds (distance) C4'-P energy: -74.434 bonds (distance) P-C4' energy: -71.854 flat angles C4'-P-C4' energy: -85.492 flat angles P-C4'-P energy: -45.754 tors. eta vs tors. theta energy: -92.718 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -1165.397213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.397213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.556767 (E_RNA) where: Base-Base interactions energy: -822.298 where: short stacking energy: -326.288 Base-Backbone interact. energy: -1.549 local terms energy: -343.710429 where: bonds (distance) C4'-P energy: -65.496 bonds (distance) P-C4' energy: -69.899 flat angles C4'-P-C4' energy: -82.502 flat angles P-C4'-P energy: -46.175 tors. eta vs tors. theta energy: -79.639 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -1167.680542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.680542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.911811 (E_RNA) where: Base-Base interactions energy: -843.878 where: short stacking energy: -344.284 Base-Backbone interact. energy: -0.219 local terms energy: -329.815542 where: bonds (distance) C4'-P energy: -66.441 bonds (distance) P-C4' energy: -54.420 flat angles C4'-P-C4' energy: -80.654 flat angles P-C4'-P energy: -44.393 tors. eta vs tors. theta energy: -83.908 Dist. restrs. and SS energy: 6.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -1094.539078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.539078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.091034 (E_RNA) where: Base-Base interactions energy: -772.242 where: short stacking energy: -321.696 Base-Backbone interact. energy: -1.965 local terms energy: -326.884294 where: bonds (distance) C4'-P energy: -55.799 bonds (distance) P-C4' energy: -61.648 flat angles C4'-P-C4' energy: -85.073 flat angles P-C4'-P energy: -37.329 tors. eta vs tors. theta energy: -87.035 Dist. restrs. and SS energy: 6.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -1026.556195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.556195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.401541 (E_RNA) where: Base-Base interactions energy: -713.296 where: short stacking energy: -289.997 Base-Backbone interact. energy: -2.238 local terms energy: -313.868077 where: bonds (distance) C4'-P energy: -62.109 bonds (distance) P-C4' energy: -63.824 flat angles C4'-P-C4' energy: -69.107 flat angles P-C4'-P energy: -41.470 tors. eta vs tors. theta energy: -77.357 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -971.680371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.680371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.519309 (E_RNA) where: Base-Base interactions energy: -688.600 where: short stacking energy: -266.501 Base-Backbone interact. energy: -1.409 local terms energy: -282.510207 where: bonds (distance) C4'-P energy: -46.054 bonds (distance) P-C4' energy: -61.964 flat angles C4'-P-C4' energy: -59.883 flat angles P-C4'-P energy: -50.177 tors. eta vs tors. theta energy: -64.433 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -939.421939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.421939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.937250 (E_RNA) where: Base-Base interactions energy: -662.840 where: short stacking energy: -273.858 Base-Backbone interact. energy: -1.155 local terms energy: -281.942474 where: bonds (distance) C4'-P energy: -49.785 bonds (distance) P-C4' energy: -55.466 flat angles C4'-P-C4' energy: -59.091 flat angles P-C4'-P energy: -48.368 tors. eta vs tors. theta energy: -69.232 Dist. restrs. and SS energy: 6.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1339.451460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.451460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.485535 (E_RNA) where: Base-Base interactions energy: -933.504 where: short stacking energy: -407.394 Base-Backbone interact. energy: -1.323 local terms energy: -409.658525 where: bonds (distance) C4'-P energy: -77.067 bonds (distance) P-C4' energy: -86.393 flat angles C4'-P-C4' energy: -79.242 flat angles P-C4'-P energy: -60.071 tors. eta vs tors. theta energy: -106.886 Dist. restrs. and SS energy: 5.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1320.693879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.693879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.342644 (E_RNA) where: Base-Base interactions energy: -941.435 where: short stacking energy: -391.319 Base-Backbone interact. energy: -1.523 local terms energy: -380.384745 where: bonds (distance) C4'-P energy: -63.461 bonds (distance) P-C4' energy: -79.641 flat angles C4'-P-C4' energy: -75.317 flat angles P-C4'-P energy: -56.514 tors. eta vs tors. theta energy: -105.452 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -1323.139196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.139196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.020795 (E_RNA) where: Base-Base interactions energy: -942.493 where: short stacking energy: -372.568 Base-Backbone interact. energy: -3.177 local terms energy: -379.350267 where: bonds (distance) C4'-P energy: -65.338 bonds (distance) P-C4' energy: -77.410 flat angles C4'-P-C4' energy: -85.667 flat angles P-C4'-P energy: -44.266 tors. eta vs tors. theta energy: -106.669 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -1236.295137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.295137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.813558 (E_RNA) where: Base-Base interactions energy: -899.210 where: short stacking energy: -355.707 Base-Backbone interact. energy: -3.399 local terms energy: -336.204281 where: bonds (distance) C4'-P energy: -66.812 bonds (distance) P-C4' energy: -57.390 flat angles C4'-P-C4' energy: -79.446 flat angles P-C4'-P energy: -36.112 tors. eta vs tors. theta energy: -96.444 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -1181.321953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.321953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.687999 (E_RNA) where: Base-Base interactions energy: -840.790 where: short stacking energy: -323.912 Base-Backbone interact. energy: -2.301 local terms energy: -348.597077 where: bonds (distance) C4'-P energy: -68.097 bonds (distance) P-C4' energy: -74.925 flat angles C4'-P-C4' energy: -67.607 flat angles P-C4'-P energy: -47.978 tors. eta vs tors. theta energy: -89.989 Dist. restrs. and SS energy: 10.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -1155.149097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.149097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.235572 (E_RNA) where: Base-Base interactions energy: -818.566 where: short stacking energy: -321.556 Base-Backbone interact. energy: -1.109 local terms energy: -337.560871 where: bonds (distance) C4'-P energy: -63.548 bonds (distance) P-C4' energy: -72.537 flat angles C4'-P-C4' energy: -79.190 flat angles P-C4'-P energy: -41.444 tors. eta vs tors. theta energy: -80.842 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -1118.304026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.304026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.843030 (E_RNA) where: Base-Base interactions energy: -786.909 where: short stacking energy: -321.049 Base-Backbone interact. energy: -1.320 local terms energy: -332.614267 where: bonds (distance) C4'-P energy: -53.873 bonds (distance) P-C4' energy: -62.773 flat angles C4'-P-C4' energy: -75.963 flat angles P-C4'-P energy: -52.809 tors. eta vs tors. theta energy: -87.195 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -1031.113344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.113344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.336339 (E_RNA) where: Base-Base interactions energy: -724.051 where: short stacking energy: -276.032 Base-Backbone interact. energy: 1.457 local terms energy: -311.741920 where: bonds (distance) C4'-P energy: -53.730 bonds (distance) P-C4' energy: -66.977 flat angles C4'-P-C4' energy: -73.015 flat angles P-C4'-P energy: -44.035 tors. eta vs tors. theta energy: -73.985 Dist. restrs. and SS energy: 3.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -960.597270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.597270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.097230 (E_RNA) where: Base-Base interactions energy: -671.172 where: short stacking energy: -273.631 Base-Backbone interact. energy: -0.795 local terms energy: -292.130176 where: bonds (distance) C4'-P energy: -46.108 bonds (distance) P-C4' energy: -62.197 flat angles C4'-P-C4' energy: -64.577 flat angles P-C4'-P energy: -51.346 tors. eta vs tors. theta energy: -67.902 Dist. restrs. and SS energy: 3.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -976.217073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.217073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.594718 (E_RNA) where: Base-Base interactions energy: -672.734 where: short stacking energy: -279.862 Base-Backbone interact. energy: -1.103 local terms energy: -308.757276 where: bonds (distance) C4'-P energy: -58.858 bonds (distance) P-C4' energy: -72.876 flat angles C4'-P-C4' energy: -66.416 flat angles P-C4'-P energy: -40.609 tors. eta vs tors. theta energy: -69.999 Dist. restrs. and SS energy: 6.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1335.141899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.141899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.065137 (E_RNA) where: Base-Base interactions energy: -936.125 where: short stacking energy: -394.939 Base-Backbone interact. energy: -0.423 local terms energy: -402.517958 where: bonds (distance) C4'-P energy: -78.211 bonds (distance) P-C4' energy: -79.990 flat angles C4'-P-C4' energy: -79.881 flat angles P-C4'-P energy: -56.350 tors. eta vs tors. theta energy: -108.086 Dist. restrs. and SS energy: 3.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1327.047450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.047450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.949892 (E_RNA) where: Base-Base interactions energy: -944.800 where: short stacking energy: -387.934 Base-Backbone interact. energy: 4.808 local terms energy: -389.957618 where: bonds (distance) C4'-P energy: -70.440 bonds (distance) P-C4' energy: -72.377 flat angles C4'-P-C4' energy: -87.494 flat angles P-C4'-P energy: -60.138 tors. eta vs tors. theta energy: -99.508 Dist. restrs. and SS energy: 2.902 (S_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: 355 Temperature: 1.000000 Total energy: -1326.137738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.137738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.840288 (E_RNA) where: Base-Base interactions energy: -929.733 where: short stacking energy: -378.422 Base-Backbone interact. energy: -1.681 local terms energy: -395.425705 where: bonds (distance) C4'-P energy: -80.960 bonds (distance) P-C4' energy: -78.258 flat angles C4'-P-C4' energy: -85.452 flat angles P-C4'-P energy: -46.598 tors. eta vs tors. theta energy: -104.157 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -1243.165060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.165060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.248042 (E_RNA) where: Base-Base interactions energy: -888.013 where: short stacking energy: -347.670 Base-Backbone interact. energy: -2.531 local terms energy: -354.704307 where: bonds (distance) C4'-P energy: -74.497 bonds (distance) P-C4' energy: -59.508 flat angles C4'-P-C4' energy: -78.477 flat angles P-C4'-P energy: -46.080 tors. eta vs tors. theta energy: -96.141 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -1165.538204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.538204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.892075 (E_RNA) where: Base-Base interactions energy: -812.247 where: short stacking energy: -341.710 Base-Backbone interact. energy: -0.062 local terms energy: -363.583412 where: bonds (distance) C4'-P energy: -68.858 bonds (distance) P-C4' energy: -70.457 flat angles C4'-P-C4' energy: -77.145 flat angles P-C4'-P energy: -57.250 tors. eta vs tors. theta energy: -89.875 Dist. restrs. and SS energy: 10.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -1166.704617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.704617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.112217 (E_RNA) where: Base-Base interactions energy: -825.241 where: short stacking energy: -341.664 Base-Backbone interact. energy: -0.898 local terms energy: -340.973222 where: bonds (distance) C4'-P energy: -54.007 bonds (distance) P-C4' energy: -66.255 flat angles C4'-P-C4' energy: -83.096 flat angles P-C4'-P energy: -44.139 tors. eta vs tors. theta energy: -93.475 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -1083.105433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.105433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.254347 (E_RNA) where: Base-Base interactions energy: -762.155 where: short stacking energy: -315.964 Base-Backbone interact. energy: -1.612 local terms energy: -320.487791 where: bonds (distance) C4'-P energy: -66.270 bonds (distance) P-C4' energy: -60.579 flat angles C4'-P-C4' energy: -68.816 flat angles P-C4'-P energy: -44.968 tors. eta vs tors. theta energy: -79.855 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -1003.722213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.722213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.495674 (E_RNA) where: Base-Base interactions energy: -709.461 where: short stacking energy: -286.819 Base-Backbone interact. energy: 0.131 local terms energy: -300.165963 where: bonds (distance) C4'-P energy: -53.198 bonds (distance) P-C4' energy: -64.879 flat angles C4'-P-C4' energy: -75.685 flat angles P-C4'-P energy: -33.817 tors. eta vs tors. theta energy: -72.587 Dist. restrs. and SS energy: 5.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -962.308565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.308565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.416260 (E_RNA) where: Base-Base interactions energy: -690.759 where: short stacking energy: -307.123 Base-Backbone interact. energy: -1.726 local terms energy: -276.930567 where: bonds (distance) C4'-P energy: -59.754 bonds (distance) P-C4' energy: -50.867 flat angles C4'-P-C4' energy: -58.528 flat angles P-C4'-P energy: -40.237 tors. eta vs tors. theta energy: -67.544 Dist. restrs. and SS energy: 7.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -942.187543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.187543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.926828 (E_RNA) where: Base-Base interactions energy: -657.841 where: short stacking energy: -240.749 Base-Backbone interact. energy: -0.694 local terms energy: -284.392575 where: bonds (distance) C4'-P energy: -63.280 bonds (distance) P-C4' energy: -73.616 flat angles C4'-P-C4' energy: -57.355 flat angles P-C4'-P energy: -33.452 tors. eta vs tors. theta energy: -56.690 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1344.974414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.974414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.803140 (E_RNA) where: Base-Base interactions energy: -952.253 where: short stacking energy: -383.743 Base-Backbone interact. energy: -3.427 local terms energy: -393.123494 where: bonds (distance) C4'-P energy: -75.619 bonds (distance) P-C4' energy: -75.067 flat angles C4'-P-C4' energy: -83.354 flat angles P-C4'-P energy: -56.892 tors. eta vs tors. theta energy: -102.190 Dist. restrs. and SS energy: 3.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -1328.610544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.610544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.738192 (E_RNA) where: Base-Base interactions energy: -943.144 where: short stacking energy: -405.930 Base-Backbone interact. energy: -1.627 local terms energy: -388.967046 where: bonds (distance) C4'-P energy: -60.982 bonds (distance) P-C4' energy: -83.909 flat angles C4'-P-C4' energy: -80.919 flat angles P-C4'-P energy: -53.850 tors. eta vs tors. theta energy: -109.307 Dist. restrs. and SS energy: 5.128 (S_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: 356 Temperature: 1.000000 Total energy: -1314.066469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.066469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.862445 (E_RNA) where: Base-Base interactions energy: -940.159 where: short stacking energy: -381.366 Base-Backbone interact. energy: -2.039 local terms energy: -372.663928 where: bonds (distance) C4'-P energy: -73.791 bonds (distance) P-C4' energy: -66.460 flat angles C4'-P-C4' energy: -69.211 flat angles P-C4'-P energy: -54.980 tors. eta vs tors. theta energy: -108.223 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -1235.209216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.209216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.258703 (E_RNA) where: Base-Base interactions energy: -872.329 where: short stacking energy: -348.734 Base-Backbone interact. energy: -2.497 local terms energy: -362.433394 where: bonds (distance) C4'-P energy: -64.268 bonds (distance) P-C4' energy: -69.473 flat angles C4'-P-C4' energy: -84.836 flat angles P-C4'-P energy: -48.381 tors. eta vs tors. theta energy: -95.475 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -1147.074284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.074284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.155534 (E_RNA) where: Base-Base interactions energy: -830.360 where: short stacking energy: -348.953 Base-Backbone interact. energy: 0.847 local terms energy: -327.642591 where: bonds (distance) C4'-P energy: -64.982 bonds (distance) P-C4' energy: -66.596 flat angles C4'-P-C4' energy: -71.298 flat angles P-C4'-P energy: -39.649 tors. eta vs tors. theta energy: -85.118 Dist. restrs. and SS energy: 10.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -1146.124747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.124747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.125232 (E_RNA) where: Base-Base interactions energy: -797.169 where: short stacking energy: -323.299 Base-Backbone interact. energy: -1.200 local terms energy: -349.755709 where: bonds (distance) C4'-P energy: -51.723 bonds (distance) P-C4' energy: -78.435 flat angles C4'-P-C4' energy: -82.133 flat angles P-C4'-P energy: -46.616 tors. eta vs tors. theta energy: -90.849 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -1089.363781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.363781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.376297 (E_RNA) where: Base-Base interactions energy: -764.678 where: short stacking energy: -312.421 Base-Backbone interact. energy: 0.676 local terms energy: -326.374161 where: bonds (distance) C4'-P energy: -66.984 bonds (distance) P-C4' energy: -65.776 flat angles C4'-P-C4' energy: -64.447 flat angles P-C4'-P energy: -47.116 tors. eta vs tors. theta energy: -82.051 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -1006.904198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.904198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.104784 (E_RNA) where: Base-Base interactions energy: -686.948 where: short stacking energy: -258.972 Base-Backbone interact. energy: 1.541 local terms energy: -322.698414 where: bonds (distance) C4'-P energy: -55.286 bonds (distance) P-C4' energy: -75.828 flat angles C4'-P-C4' energy: -72.345 flat angles P-C4'-P energy: -47.491 tors. eta vs tors. theta energy: -71.748 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -930.304174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.304174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.643407 (E_RNA) where: Base-Base interactions energy: -673.537 where: short stacking energy: -283.456 Base-Backbone interact. energy: -0.779 local terms energy: -264.327734 where: bonds (distance) C4'-P energy: -45.331 bonds (distance) P-C4' energy: -57.376 flat angles C4'-P-C4' energy: -63.248 flat angles P-C4'-P energy: -39.186 tors. eta vs tors. theta energy: -59.186 Dist. restrs. and SS energy: 8.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -917.690195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.690195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.848366 (E_RNA) where: Base-Base interactions energy: -660.819 where: short stacking energy: -264.281 Base-Backbone interact. energy: -1.321 local terms energy: -262.707762 where: bonds (distance) C4'-P energy: -51.992 bonds (distance) P-C4' energy: -54.229 flat angles C4'-P-C4' energy: -57.646 flat angles P-C4'-P energy: -39.917 tors. eta vs tors. theta energy: -58.925 Dist. restrs. and SS energy: 7.158 (S_DIST_RNA) chem. 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: -1338.181514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.181514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.945417 (E_RNA) where: Base-Base interactions energy: -940.154 where: short stacking energy: -395.027 Base-Backbone interact. energy: -1.532 local terms energy: -399.258982 where: bonds (distance) C4'-P energy: -79.330 bonds (distance) P-C4' energy: -73.557 flat angles C4'-P-C4' energy: -78.178 flat angles P-C4'-P energy: -62.200 tors. eta vs tors. theta energy: -105.995 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1342.626573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.626573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.676996 (E_RNA) where: Base-Base interactions energy: -960.616 where: short stacking energy: -392.417 Base-Backbone interact. energy: 0.171 local terms energy: -383.231772 where: bonds (distance) C4'-P energy: -65.584 bonds (distance) P-C4' energy: -76.658 flat angles C4'-P-C4' energy: -82.951 flat angles P-C4'-P energy: -50.009 tors. eta vs tors. theta energy: -108.030 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -1298.204964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.204964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.665430 (E_RNA) where: Base-Base interactions energy: -912.627 where: short stacking energy: -386.864 Base-Backbone interact. energy: -1.427 local terms energy: -387.611866 where: bonds (distance) C4'-P energy: -64.723 bonds (distance) P-C4' energy: -72.155 flat angles C4'-P-C4' energy: -85.267 flat angles P-C4'-P energy: -53.196 tors. eta vs tors. theta energy: -112.270 Dist. restrs. and SS energy: 3.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -1213.390481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.390481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.674138 (E_RNA) where: Base-Base interactions energy: -848.179 where: short stacking energy: -355.142 Base-Backbone interact. energy: -1.978 local terms energy: -364.516963 where: bonds (distance) C4'-P energy: -70.512 bonds (distance) P-C4' energy: -65.806 flat angles C4'-P-C4' energy: -77.025 flat angles P-C4'-P energy: -54.972 tors. eta vs tors. theta energy: -96.203 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -1177.199447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.199447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.737374 (E_RNA) where: Base-Base interactions energy: -819.256 where: short stacking energy: -347.363 Base-Backbone interact. energy: 0.134 local terms energy: -367.615125 where: bonds (distance) C4'-P energy: -64.855 bonds (distance) P-C4' energy: -64.519 flat angles C4'-P-C4' energy: -81.822 flat angles P-C4'-P energy: -61.669 tors. eta vs tors. theta energy: -94.752 Dist. restrs. and SS energy: 9.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -1121.651117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.651117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.148569 (E_RNA) where: Base-Base interactions energy: -784.431 where: short stacking energy: -307.233 Base-Backbone interact. energy: -2.441 local terms energy: -335.277146 where: bonds (distance) C4'-P energy: -69.487 bonds (distance) P-C4' energy: -56.734 flat angles C4'-P-C4' energy: -80.531 flat angles P-C4'-P energy: -46.153 tors. eta vs tors. theta energy: -82.373 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -1103.337232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.337232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.811106 (E_RNA) where: Base-Base interactions energy: -767.847 where: short stacking energy: -308.342 Base-Backbone interact. energy: -1.658 local terms energy: -335.306313 where: bonds (distance) C4'-P energy: -61.344 bonds (distance) P-C4' energy: -72.688 flat angles C4'-P-C4' energy: -70.116 flat angles P-C4'-P energy: -49.585 tors. eta vs tors. theta energy: -81.572 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -1043.999900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.999900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.170698 (E_RNA) where: Base-Base interactions energy: -736.253 where: short stacking energy: -298.720 Base-Backbone interact. energy: -1.908 local terms energy: -314.009342 where: bonds (distance) C4'-P energy: -60.054 bonds (distance) P-C4' energy: -64.813 flat angles C4'-P-C4' energy: -61.235 flat angles P-C4'-P energy: -55.167 tors. eta vs tors. theta energy: -72.740 Dist. restrs. and SS energy: 8.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -1012.493704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.493704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.763227 (E_RNA) where: Base-Base interactions energy: -712.262 where: short stacking energy: -283.250 Base-Backbone interact. energy: 0.418 local terms energy: -303.919138 where: bonds (distance) C4'-P energy: -53.624 bonds (distance) P-C4' energy: -70.901 flat angles C4'-P-C4' energy: -64.206 flat angles P-C4'-P energy: -49.270 tors. eta vs tors. theta energy: -65.918 Dist. restrs. and SS energy: 3.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -970.069250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.069250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.438098 (E_RNA) where: Base-Base interactions energy: -696.917 where: short stacking energy: -284.827 Base-Backbone interact. energy: -0.983 local terms energy: -278.537977 where: bonds (distance) C4'-P energy: -48.401 bonds (distance) P-C4' energy: -57.806 flat angles C4'-P-C4' energy: -65.893 flat angles P-C4'-P energy: -40.236 tors. eta vs tors. theta energy: -66.200 Dist. restrs. and SS energy: 6.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1372.167309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.167309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.301478 (E_RNA) where: Base-Base interactions energy: -964.989 where: short stacking energy: -401.779 Base-Backbone interact. energy: -2.157 local terms energy: -406.155841 where: bonds (distance) C4'-P energy: -79.469 bonds (distance) P-C4' energy: -74.590 flat angles C4'-P-C4' energy: -90.641 flat angles P-C4'-P energy: -61.871 tors. eta vs tors. theta energy: -99.585 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1327.973860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.973860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.103622 (E_RNA) where: Base-Base interactions energy: -935.186 where: short stacking energy: -389.318 Base-Backbone interact. energy: -1.808 local terms energy: -393.109646 where: bonds (distance) C4'-P energy: -68.231 bonds (distance) P-C4' energy: -72.191 flat angles C4'-P-C4' energy: -84.648 flat angles P-C4'-P energy: -54.386 tors. eta vs tors. theta energy: -113.654 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -1310.022591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.022591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.058692 (E_RNA) where: Base-Base interactions energy: -907.538 where: short stacking energy: -385.686 Base-Backbone interact. energy: -2.811 local terms energy: -404.708976 where: bonds (distance) C4'-P energy: -71.307 bonds (distance) P-C4' energy: -73.617 flat angles C4'-P-C4' energy: -85.007 flat angles P-C4'-P energy: -65.488 tors. eta vs tors. theta energy: -109.290 Dist. restrs. and SS energy: 5.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -1229.691950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.691950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.109722 (E_RNA) where: Base-Base interactions energy: -877.644 where: short stacking energy: -371.601 Base-Backbone interact. energy: 0.571 local terms energy: -355.036765 where: bonds (distance) C4'-P energy: -72.118 bonds (distance) P-C4' energy: -72.472 flat angles C4'-P-C4' energy: -74.785 flat angles P-C4'-P energy: -39.756 tors. eta vs tors. theta energy: -95.906 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -1202.502542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.502542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.649642 (E_RNA) where: Base-Base interactions energy: -829.397 where: short stacking energy: -335.421 Base-Backbone interact. energy: -1.212 local terms energy: -381.040583 where: bonds (distance) C4'-P energy: -60.974 bonds (distance) P-C4' energy: -81.023 flat angles C4'-P-C4' energy: -83.680 flat angles P-C4'-P energy: -57.057 tors. eta vs tors. theta energy: -98.306 Dist. restrs. and SS energy: 9.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -1135.894922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.894922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.702291 (E_RNA) where: Base-Base interactions energy: -805.434 where: short stacking energy: -325.932 Base-Backbone interact. energy: -1.132 local terms energy: -330.136841 where: bonds (distance) C4'-P energy: -54.851 bonds (distance) P-C4' energy: -66.594 flat angles C4'-P-C4' energy: -67.995 flat angles P-C4'-P energy: -51.556 tors. eta vs tors. theta energy: -89.141 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -1104.883105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.883105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.223880 (E_RNA) where: Base-Base interactions energy: -774.577 where: short stacking energy: -295.777 Base-Backbone interact. energy: -0.863 local terms energy: -329.783789 where: bonds (distance) C4'-P energy: -68.548 bonds (distance) P-C4' energy: -60.393 flat angles C4'-P-C4' energy: -74.934 flat angles P-C4'-P energy: -51.283 tors. eta vs tors. theta energy: -74.626 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -1029.383715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.383715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.418400 (E_RNA) where: Base-Base interactions energy: -720.672 where: short stacking energy: -288.865 Base-Backbone interact. energy: -2.496 local terms energy: -310.250731 where: bonds (distance) C4'-P energy: -66.866 bonds (distance) P-C4' energy: -70.503 flat angles C4'-P-C4' energy: -61.830 flat angles P-C4'-P energy: -44.461 tors. eta vs tors. theta energy: -66.592 Dist. restrs. and SS energy: 4.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -999.592251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.592251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.244103 (E_RNA) where: Base-Base interactions energy: -718.437 where: short stacking energy: -272.087 Base-Backbone interact. energy: 2.262 local terms energy: -293.069517 where: bonds (distance) C4'-P energy: -49.824 bonds (distance) P-C4' energy: -62.390 flat angles C4'-P-C4' energy: -75.647 flat angles P-C4'-P energy: -45.922 tors. eta vs tors. theta energy: -59.288 Dist. restrs. and SS energy: 9.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -962.533604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.533604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.923939 (E_RNA) where: Base-Base interactions energy: -668.245 where: short stacking energy: -272.283 Base-Backbone interact. energy: 2.540 local terms energy: -300.218027 where: bonds (distance) C4'-P energy: -61.823 bonds (distance) P-C4' energy: -60.547 flat angles C4'-P-C4' energy: -72.292 flat angles P-C4'-P energy: -36.148 tors. eta vs tors. theta energy: -69.408 Dist. restrs. and SS energy: 3.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1352.748792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.748792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.683070 (E_RNA) where: Base-Base interactions energy: -959.562 where: short stacking energy: -398.360 Base-Backbone interact. energy: -2.843 local terms energy: -391.277743 where: bonds (distance) C4'-P energy: -78.796 bonds (distance) P-C4' energy: -71.491 flat angles C4'-P-C4' energy: -82.264 flat angles P-C4'-P energy: -54.573 tors. eta vs tors. theta energy: -104.155 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1325.870687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.870687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.811879 (E_RNA) where: Base-Base interactions energy: -929.259 where: short stacking energy: -399.946 Base-Backbone interact. energy: -1.329 local terms energy: -399.224303 where: bonds (distance) C4'-P energy: -73.943 bonds (distance) P-C4' energy: -76.632 flat angles C4'-P-C4' energy: -86.653 flat angles P-C4'-P energy: -50.777 tors. eta vs tors. theta energy: -111.220 Dist. restrs. and SS energy: 3.941 (S_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: 359 Temperature: 1.000000 Total energy: -1290.414434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.414434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.786066 (E_RNA) where: Base-Base interactions energy: -901.355 where: short stacking energy: -363.064 Base-Backbone interact. energy: -3.063 local terms energy: -388.367850 where: bonds (distance) C4'-P energy: -71.393 bonds (distance) P-C4' energy: -73.318 flat angles C4'-P-C4' energy: -77.753 flat angles P-C4'-P energy: -60.144 tors. eta vs tors. theta energy: -105.760 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -1233.857813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.857813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.639957 (E_RNA) where: Base-Base interactions energy: -856.311 where: short stacking energy: -367.347 Base-Backbone interact. energy: 0.119 local terms energy: -387.447205 where: bonds (distance) C4'-P energy: -70.862 bonds (distance) P-C4' energy: -71.948 flat angles C4'-P-C4' energy: -81.133 flat angles P-C4'-P energy: -55.158 tors. eta vs tors. theta energy: -108.346 Dist. restrs. and SS energy: 9.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -1213.557211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.557211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.740357 (E_RNA) where: Base-Base interactions energy: -855.646 where: short stacking energy: -334.113 Base-Backbone interact. energy: 1.120 local terms energy: -360.214692 where: bonds (distance) C4'-P energy: -68.230 bonds (distance) P-C4' energy: -63.774 flat angles C4'-P-C4' energy: -76.687 flat angles P-C4'-P energy: -53.365 tors. eta vs tors. theta energy: -98.159 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -1149.654755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.654755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.242568 (E_RNA) where: Base-Base interactions energy: -812.249 where: short stacking energy: -325.671 Base-Backbone interact. energy: -0.660 local terms energy: -338.333537 where: bonds (distance) C4'-P energy: -71.066 bonds (distance) P-C4' energy: -60.483 flat angles C4'-P-C4' energy: -71.137 flat angles P-C4'-P energy: -51.592 tors. eta vs tors. theta energy: -84.056 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -1092.537474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.537474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.674017 (E_RNA) where: Base-Base interactions energy: -758.227 where: short stacking energy: -316.722 Base-Backbone interact. energy: -0.712 local terms energy: -335.734762 where: bonds (distance) C4'-P energy: -63.993 bonds (distance) P-C4' energy: -71.128 flat angles C4'-P-C4' energy: -67.702 flat angles P-C4'-P energy: -52.020 tors. eta vs tors. theta energy: -80.891 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -995.351259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.351259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.514601 (E_RNA) where: Base-Base interactions energy: -686.110 where: short stacking energy: -283.531 Base-Backbone interact. energy: -0.581 local terms energy: -313.822951 where: bonds (distance) C4'-P energy: -57.589 bonds (distance) P-C4' energy: -66.027 flat angles C4'-P-C4' energy: -76.725 flat angles P-C4'-P energy: -45.071 tors. eta vs tors. theta energy: -68.410 Dist. restrs. and SS energy: 5.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -1010.865921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.865921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.257013 (E_RNA) where: Base-Base interactions energy: -711.061 where: short stacking energy: -280.758 Base-Backbone interact. energy: -0.525 local terms energy: -302.671624 where: bonds (distance) C4'-P energy: -59.931 bonds (distance) P-C4' energy: -70.278 flat angles C4'-P-C4' energy: -59.333 flat angles P-C4'-P energy: -43.522 tors. eta vs tors. theta energy: -69.608 Dist. restrs. and SS energy: 3.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -967.612003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.612003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.706331 (E_RNA) where: Base-Base interactions energy: -679.096 where: short stacking energy: -264.637 Base-Backbone interact. energy: 1.836 local terms energy: -296.446633 where: bonds (distance) C4'-P energy: -58.596 bonds (distance) P-C4' energy: -65.206 flat angles C4'-P-C4' energy: -60.381 flat angles P-C4'-P energy: -42.526 tors. eta vs tors. theta energy: -69.737 Dist. restrs. and SS energy: 6.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1377.282001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.282001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.962166 (E_RNA) where: Base-Base interactions energy: -969.993 where: short stacking energy: -399.676 Base-Backbone interact. energy: 2.011 local terms energy: -409.980568 where: bonds (distance) C4'-P energy: -68.873 bonds (distance) P-C4' energy: -79.899 flat angles C4'-P-C4' energy: -94.059 flat angles P-C4'-P energy: -63.163 tors. eta vs tors. theta energy: -103.987 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1329.270231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.270231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.838485 (E_RNA) where: Base-Base interactions energy: -932.641 where: short stacking energy: -406.162 Base-Backbone interact. energy: -2.050 local terms energy: -399.147683 where: bonds (distance) C4'-P energy: -68.760 bonds (distance) P-C4' energy: -69.897 flat angles C4'-P-C4' energy: -88.584 flat angles P-C4'-P energy: -57.873 tors. eta vs tors. theta energy: -114.033 Dist. restrs. and SS energy: 4.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -1269.585453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.585453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.673326 (E_RNA) where: Base-Base interactions energy: -895.642 where: short stacking energy: -371.051 Base-Backbone interact. energy: -2.474 local terms energy: -381.557262 where: bonds (distance) C4'-P energy: -73.309 bonds (distance) P-C4' energy: -72.843 flat angles C4'-P-C4' energy: -73.571 flat angles P-C4'-P energy: -58.383 tors. eta vs tors. theta energy: -103.452 Dist. restrs. and SS energy: 10.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -1240.613129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.613129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.605390 (E_RNA) where: Base-Base interactions energy: -874.369 where: short stacking energy: -360.722 Base-Backbone interact. energy: -2.471 local terms energy: -367.765645 where: bonds (distance) C4'-P energy: -69.283 bonds (distance) P-C4' energy: -69.972 flat angles C4'-P-C4' energy: -78.310 flat angles P-C4'-P energy: -52.002 tors. eta vs tors. theta energy: -98.198 Dist. restrs. and SS energy: 3.992 (S_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: 360 Temperature: 1.100000 Total energy: -1225.997555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.997555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.112947 (E_RNA) where: Base-Base interactions energy: -873.750 where: short stacking energy: -345.572 Base-Backbone interact. energy: -0.949 local terms energy: -352.413356 where: bonds (distance) C4'-P energy: -62.540 bonds (distance) P-C4' energy: -68.483 flat angles C4'-P-C4' energy: -77.849 flat angles P-C4'-P energy: -47.398 tors. eta vs tors. theta energy: -96.143 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -1126.323092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.323092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.794445 (E_RNA) where: Base-Base interactions energy: -805.803 where: short stacking energy: -343.657 Base-Backbone interact. energy: 1.319 local terms energy: -322.310529 where: bonds (distance) C4'-P energy: -66.867 bonds (distance) P-C4' energy: -63.602 flat angles C4'-P-C4' energy: -69.227 flat angles P-C4'-P energy: -39.146 tors. eta vs tors. theta energy: -83.468 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -1080.849583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.849583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.947712 (E_RNA) where: Base-Base interactions energy: -766.854 where: short stacking energy: -319.061 Base-Backbone interact. energy: -0.804 local terms energy: -318.289312 where: bonds (distance) C4'-P energy: -61.021 bonds (distance) P-C4' energy: -65.682 flat angles C4'-P-C4' energy: -64.513 flat angles P-C4'-P energy: -40.394 tors. eta vs tors. theta energy: -86.679 Dist. restrs. and SS energy: 5.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -1060.523788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.523788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.675400 (E_RNA) where: Base-Base interactions energy: -775.897 where: short stacking energy: -320.924 Base-Backbone interact. energy: 9.676 local terms energy: -296.454340 where: bonds (distance) C4'-P energy: -55.005 bonds (distance) P-C4' energy: -67.082 flat angles C4'-P-C4' energy: -54.241 flat angles P-C4'-P energy: -53.974 tors. eta vs tors. theta energy: -66.153 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -1038.796565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.796565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.800496 (E_RNA) where: Base-Base interactions energy: -752.709 where: short stacking energy: -311.296 Base-Backbone interact. energy: -1.134 local terms energy: -285.957774 where: bonds (distance) C4'-P energy: -50.576 bonds (distance) P-C4' energy: -61.252 flat angles C4'-P-C4' energy: -62.049 flat angles P-C4'-P energy: -35.107 tors. eta vs tors. theta energy: -76.973 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -966.386073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.386073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.071691 (E_RNA) where: Base-Base interactions energy: -698.410 where: short stacking energy: -270.562 Base-Backbone interact. energy: -1.030 local terms energy: -274.631393 where: bonds (distance) C4'-P energy: -58.600 bonds (distance) P-C4' energy: -55.480 flat angles C4'-P-C4' energy: -57.813 flat angles P-C4'-P energy: -43.327 tors. eta vs tors. theta energy: -59.412 Dist. restrs. and SS energy: 7.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1370.122176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.122176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.577604 (E_RNA) where: Base-Base interactions energy: -966.906 where: short stacking energy: -390.578 Base-Backbone interact. energy: -1.023 local terms energy: -402.648024 where: bonds (distance) C4'-P energy: -74.397 bonds (distance) P-C4' energy: -83.742 flat angles C4'-P-C4' energy: -89.339 flat angles P-C4'-P energy: -51.857 tors. eta vs tors. theta energy: -103.314 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1317.765247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.765247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.848126 (E_RNA) where: Base-Base interactions energy: -940.700 where: short stacking energy: -409.802 Base-Backbone interact. energy: -0.943 local terms energy: -381.205323 where: bonds (distance) C4'-P energy: -70.235 bonds (distance) P-C4' energy: -68.106 flat angles C4'-P-C4' energy: -78.332 flat angles P-C4'-P energy: -54.886 tors. eta vs tors. theta energy: -109.647 Dist. restrs. and SS energy: 5.083 (S_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: 361 Temperature: 1.000000 Total energy: -1250.291273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.291273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.887041 (E_RNA) where: Base-Base interactions energy: -876.143 where: short stacking energy: -360.040 Base-Backbone interact. energy: -0.736 local terms energy: -384.008508 where: bonds (distance) C4'-P energy: -75.923 bonds (distance) P-C4' energy: -76.554 flat angles C4'-P-C4' energy: -77.582 flat angles P-C4'-P energy: -54.429 tors. eta vs tors. theta energy: -99.520 Dist. restrs. and SS energy: 10.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -1272.072221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.072221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.147140 (E_RNA) where: Base-Base interactions energy: -898.273 where: short stacking energy: -357.532 Base-Backbone interact. energy: -0.924 local terms energy: -373.949855 where: bonds (distance) C4'-P energy: -64.572 bonds (distance) P-C4' energy: -62.395 flat angles C4'-P-C4' energy: -79.169 flat angles P-C4'-P energy: -53.873 tors. eta vs tors. theta energy: -113.940 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -1195.678920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.678920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.809898 (E_RNA) where: Base-Base interactions energy: -858.700 where: short stacking energy: -350.189 Base-Backbone interact. energy: -1.828 local terms energy: -337.281740 where: bonds (distance) C4'-P energy: -62.848 bonds (distance) P-C4' energy: -61.504 flat angles C4'-P-C4' energy: -82.370 flat angles P-C4'-P energy: -41.206 tors. eta vs tors. theta energy: -89.353 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -1108.834831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.834831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.687840 (E_RNA) where: Base-Base interactions energy: -780.833 where: short stacking energy: -314.852 Base-Backbone interact. energy: -4.702 local terms energy: -324.152579 where: bonds (distance) C4'-P energy: -56.761 bonds (distance) P-C4' energy: -63.359 flat angles C4'-P-C4' energy: -73.909 flat angles P-C4'-P energy: -56.338 tors. eta vs tors. theta energy: -73.785 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -1069.366711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.366711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.315942 (E_RNA) where: Base-Base interactions energy: -773.974 where: short stacking energy: -298.333 Base-Backbone interact. energy: 0.778 local terms energy: -300.119208 where: bonds (distance) C4'-P energy: -50.619 bonds (distance) P-C4' energy: -58.317 flat angles C4'-P-C4' energy: -73.309 flat angles P-C4'-P energy: -38.455 tors. eta vs tors. theta energy: -79.420 Dist. restrs. and SS energy: 3.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -1030.459498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.459498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.132474 (E_RNA) where: Base-Base interactions energy: -731.005 where: short stacking energy: -280.986 Base-Backbone interact. energy: -2.268 local terms energy: -299.859614 where: bonds (distance) C4'-P energy: -52.298 bonds (distance) P-C4' energy: -66.259 flat angles C4'-P-C4' energy: -66.045 flat angles P-C4'-P energy: -40.783 tors. eta vs tors. theta energy: -74.474 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -1064.653200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.653200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.138355 (E_RNA) where: Base-Base interactions energy: -741.710 where: short stacking energy: -315.354 Base-Backbone interact. energy: 0.051 local terms energy: -325.479392 where: bonds (distance) C4'-P energy: -61.948 bonds (distance) P-C4' energy: -66.100 flat angles C4'-P-C4' energy: -65.360 flat angles P-C4'-P energy: -54.009 tors. eta vs tors. theta energy: -78.063 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -1001.846715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.846715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.098394 (E_RNA) where: Base-Base interactions energy: -712.644 where: short stacking energy: -293.539 Base-Backbone interact. energy: -0.125 local terms energy: -292.329903 where: bonds (distance) C4'-P energy: -65.872 bonds (distance) P-C4' energy: -59.411 flat angles C4'-P-C4' energy: -65.026 flat angles P-C4'-P energy: -38.099 tors. eta vs tors. theta energy: -63.922 Dist. restrs. and SS energy: 3.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1346.756915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.756915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.667963 (E_RNA) where: Base-Base interactions energy: -953.507 where: short stacking energy: -378.994 Base-Backbone interact. energy: 1.235 local terms energy: -395.395739 where: bonds (distance) C4'-P energy: -81.983 bonds (distance) P-C4' energy: -80.158 flat angles C4'-P-C4' energy: -85.349 flat angles P-C4'-P energy: -56.517 tors. eta vs tors. theta energy: -91.389 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1329.917866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.917866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.772510 (E_RNA) where: Base-Base interactions energy: -936.905 where: short stacking energy: -393.613 Base-Backbone interact. energy: -3.048 local terms energy: -395.819994 where: bonds (distance) C4'-P energy: -67.603 bonds (distance) P-C4' energy: -77.393 flat angles C4'-P-C4' energy: -79.922 flat angles P-C4'-P energy: -60.990 tors. eta vs tors. theta energy: -109.911 Dist. restrs. and SS energy: 5.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -1283.244256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.244256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.095695 (E_RNA) where: Base-Base interactions energy: -906.769 where: short stacking energy: -376.101 Base-Backbone interact. energy: -0.067 local terms energy: -377.259942 where: bonds (distance) C4'-P energy: -64.988 bonds (distance) P-C4' energy: -78.216 flat angles C4'-P-C4' energy: -76.762 flat angles P-C4'-P energy: -52.596 tors. eta vs tors. theta energy: -104.698 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -1240.898666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.898666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.074803 (E_RNA) where: Base-Base interactions energy: -865.946 where: short stacking energy: -366.790 Base-Backbone interact. energy: 0.836 local terms energy: -383.965027 where: bonds (distance) C4'-P energy: -67.773 bonds (distance) P-C4' energy: -70.579 flat angles C4'-P-C4' energy: -84.244 flat angles P-C4'-P energy: -59.291 tors. eta vs tors. theta energy: -102.078 Dist. restrs. and SS energy: 8.176 (S_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: 362 Temperature: 1.100000 Total energy: -1169.779822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.779822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.433935 (E_RNA) where: Base-Base interactions energy: -825.580 where: short stacking energy: -353.545 Base-Backbone interact. energy: -0.691 local terms energy: -345.162494 where: bonds (distance) C4'-P energy: -58.849 bonds (distance) P-C4' energy: -78.300 flat angles C4'-P-C4' energy: -73.517 flat angles P-C4'-P energy: -47.683 tors. eta vs tors. theta energy: -86.814 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -1172.743939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.743939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.266929 (E_RNA) where: Base-Base interactions energy: -825.231 where: short stacking energy: -331.800 Base-Backbone interact. energy: -1.483 local terms energy: -350.552503 where: bonds (distance) C4'-P energy: -76.120 bonds (distance) P-C4' energy: -73.146 flat angles C4'-P-C4' energy: -61.904 flat angles P-C4'-P energy: -46.519 tors. eta vs tors. theta energy: -92.863 Dist. restrs. and SS energy: 4.523 (S_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: 362 Temperature: 1.200000 Total energy: -1095.850448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.850448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.056549 (E_RNA) where: Base-Base interactions energy: -781.048 where: short stacking energy: -326.202 Base-Backbone interact. energy: -2.841 local terms energy: -317.167864 where: bonds (distance) C4'-P energy: -67.808 bonds (distance) P-C4' energy: -54.668 flat angles C4'-P-C4' energy: -66.969 flat angles P-C4'-P energy: -40.379 tors. eta vs tors. theta energy: -87.344 Dist. restrs. and SS energy: 5.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -1022.389029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.389029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.351594 (E_RNA) where: Base-Base interactions energy: -704.359 where: short stacking energy: -290.399 Base-Backbone interact. energy: -0.783 local terms energy: -322.209588 where: bonds (distance) C4'-P energy: -61.228 bonds (distance) P-C4' energy: -63.989 flat angles C4'-P-C4' energy: -81.151 flat angles P-C4'-P energy: -37.499 tors. eta vs tors. theta energy: -78.343 Dist. restrs. and SS energy: 4.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -1047.119665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.119665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.392784 (E_RNA) where: Base-Base interactions energy: -742.828 where: short stacking energy: -291.721 Base-Backbone interact. energy: 0.905 local terms energy: -307.469282 where: bonds (distance) C4'-P energy: -59.304 bonds (distance) P-C4' energy: -62.068 flat angles C4'-P-C4' energy: -72.707 flat angles P-C4'-P energy: -36.098 tors. eta vs tors. theta energy: -77.292 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -957.963024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.963024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.504156 (E_RNA) where: Base-Base interactions energy: -678.403 where: short stacking energy: -261.551 Base-Backbone interact. energy: 1.815 local terms energy: -287.915688 where: bonds (distance) C4'-P energy: -63.964 bonds (distance) P-C4' energy: -50.169 flat angles C4'-P-C4' energy: -73.282 flat angles P-C4'-P energy: -38.558 tors. eta vs tors. theta energy: -61.943 Dist. restrs. and SS energy: 6.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1365.963679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.963679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.092569 (E_RNA) where: Base-Base interactions energy: -971.939 where: short stacking energy: -389.353 Base-Backbone interact. energy: -0.685 local terms energy: -394.467836 where: bonds (distance) C4'-P energy: -76.194 bonds (distance) P-C4' energy: -79.112 flat angles C4'-P-C4' energy: -85.543 flat angles P-C4'-P energy: -53.378 tors. eta vs tors. theta energy: -100.242 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -1297.303841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.303841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.151925 (E_RNA) where: Base-Base interactions energy: -906.367 where: short stacking energy: -369.176 Base-Backbone interact. energy: -1.233 local terms energy: -390.551914 where: bonds (distance) C4'-P energy: -72.194 bonds (distance) P-C4' energy: -75.601 flat angles C4'-P-C4' energy: -80.894 flat angles P-C4'-P energy: -60.859 tors. eta vs tors. theta energy: -101.003 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -1278.065648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.065648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.037780 (E_RNA) where: Base-Base interactions energy: -891.770 where: short stacking energy: -372.852 Base-Backbone interact. energy: -1.384 local terms energy: -390.883635 where: bonds (distance) C4'-P energy: -72.828 bonds (distance) P-C4' energy: -75.480 flat angles C4'-P-C4' energy: -87.755 flat angles P-C4'-P energy: -52.980 tors. eta vs tors. theta energy: -101.840 Dist. restrs. and SS energy: 5.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -1236.296613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.296613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.515806 (E_RNA) where: Base-Base interactions energy: -877.067 where: short stacking energy: -362.431 Base-Backbone interact. energy: 0.944 local terms energy: -367.392609 where: bonds (distance) C4'-P energy: -60.574 bonds (distance) P-C4' energy: -67.231 flat angles C4'-P-C4' energy: -86.156 flat angles P-C4'-P energy: -48.230 tors. eta vs tors. theta energy: -105.202 Dist. restrs. and SS energy: 7.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -1173.907131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.907131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.213021 (E_RNA) where: Base-Base interactions energy: -818.146 where: short stacking energy: -330.210 Base-Backbone interact. energy: -1.781 local terms energy: -355.285143 where: bonds (distance) C4'-P energy: -70.396 bonds (distance) P-C4' energy: -75.364 flat angles C4'-P-C4' energy: -73.966 flat angles P-C4'-P energy: -50.765 tors. eta vs tors. theta energy: -84.794 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -1205.930907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.930907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.382357 (E_RNA) where: Base-Base interactions energy: -840.970 where: short stacking energy: -341.660 Base-Backbone interact. energy: 0.369 local terms energy: -369.781345 where: bonds (distance) C4'-P energy: -63.875 bonds (distance) P-C4' energy: -78.622 flat angles C4'-P-C4' energy: -79.688 flat angles P-C4'-P energy: -50.705 tors. eta vs tors. theta energy: -96.892 Dist. restrs. and SS energy: 4.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -1092.796413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.796413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.533069 (E_RNA) where: Base-Base interactions energy: -770.537 where: short stacking energy: -317.132 Base-Backbone interact. energy: -1.163 local terms energy: -327.832563 where: bonds (distance) C4'-P energy: -66.204 bonds (distance) P-C4' energy: -67.497 flat angles C4'-P-C4' energy: -66.256 flat angles P-C4'-P energy: -46.201 tors. eta vs tors. theta energy: -81.674 Dist. restrs. and SS energy: 6.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -1039.792636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.792636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.951581 (E_RNA) where: Base-Base interactions energy: -728.444 where: short stacking energy: -293.780 Base-Backbone interact. energy: -2.334 local terms energy: -312.173725 where: bonds (distance) C4'-P energy: -60.822 bonds (distance) P-C4' energy: -74.566 flat angles C4'-P-C4' energy: -70.658 flat angles P-C4'-P energy: -39.125 tors. eta vs tors. theta energy: -67.003 Dist. restrs. and SS energy: 3.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -1006.526527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.526527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.735807 (E_RNA) where: Base-Base interactions energy: -722.983 where: short stacking energy: -272.591 Base-Backbone interact. energy: -0.914 local terms energy: -283.838501 where: bonds (distance) C4'-P energy: -47.967 bonds (distance) P-C4' energy: -63.876 flat angles C4'-P-C4' energy: -61.740 flat angles P-C4'-P energy: -43.904 tors. eta vs tors. theta energy: -66.351 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -934.582310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.582310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.284065 (E_RNA) where: Base-Base interactions energy: -640.957 where: short stacking energy: -273.192 Base-Backbone interact. energy: 0.857 local terms energy: -300.183885 where: bonds (distance) C4'-P energy: -65.696 bonds (distance) P-C4' energy: -59.757 flat angles C4'-P-C4' energy: -69.559 flat angles P-C4'-P energy: -42.326 tors. eta vs tors. theta energy: -62.845 Dist. restrs. and SS energy: 5.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1327.726998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.726998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.348611 (E_RNA) where: Base-Base interactions energy: -933.603 where: short stacking energy: -380.521 Base-Backbone interact. energy: -1.138 local terms energy: -394.607621 where: bonds (distance) C4'-P energy: -69.722 bonds (distance) P-C4' energy: -75.044 flat angles C4'-P-C4' energy: -86.329 flat angles P-C4'-P energy: -60.633 tors. eta vs tors. theta energy: -102.879 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -1329.258106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.258106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.350857 (E_RNA) where: Base-Base interactions energy: -951.125 where: short stacking energy: -380.535 Base-Backbone interact. energy: -1.293 local terms energy: -377.932448 where: bonds (distance) C4'-P energy: -77.042 bonds (distance) P-C4' energy: -65.722 flat angles C4'-P-C4' energy: -80.102 flat angles P-C4'-P energy: -55.561 tors. eta vs tors. theta energy: -99.507 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -1297.654515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.654515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.765974 (E_RNA) where: Base-Base interactions energy: -915.104 where: short stacking energy: -408.982 Base-Backbone interact. energy: -1.129 local terms energy: -386.532591 where: bonds (distance) C4'-P energy: -62.911 bonds (distance) P-C4' energy: -64.792 flat angles C4'-P-C4' energy: -90.155 flat angles P-C4'-P energy: -54.042 tors. eta vs tors. theta energy: -114.633 Dist. restrs. and SS energy: 5.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -1253.303945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.303945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.312350 (E_RNA) where: Base-Base interactions energy: -885.781 where: short stacking energy: -359.835 Base-Backbone interact. energy: -0.779 local terms energy: -373.751696 where: bonds (distance) C4'-P energy: -69.532 bonds (distance) P-C4' energy: -72.843 flat angles C4'-P-C4' energy: -83.171 flat angles P-C4'-P energy: -50.250 tors. eta vs tors. theta energy: -97.956 Dist. restrs. and SS energy: 7.008 (S_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: 364 Temperature: 1.100000 Total energy: -1159.186476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.186476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.865458 (E_RNA) where: Base-Base interactions energy: -809.237 where: short stacking energy: -340.759 Base-Backbone interact. energy: 2.225 local terms energy: -352.853481 where: bonds (distance) C4'-P energy: -71.029 bonds (distance) P-C4' energy: -76.417 flat angles C4'-P-C4' energy: -72.875 flat angles P-C4'-P energy: -52.158 tors. eta vs tors. theta energy: -80.374 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -1184.115986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.115986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.941403 (E_RNA) where: Base-Base interactions energy: -844.648 where: short stacking energy: -348.290 Base-Backbone interact. energy: -0.619 local terms energy: -344.674703 where: bonds (distance) C4'-P energy: -59.362 bonds (distance) P-C4' energy: -68.394 flat angles C4'-P-C4' energy: -75.239 flat angles P-C4'-P energy: -42.076 tors. eta vs tors. theta energy: -99.604 Dist. restrs. and SS energy: 5.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -1054.254772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.254772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.329216 (E_RNA) where: Base-Base interactions energy: -756.695 where: short stacking energy: -319.958 Base-Backbone interact. energy: -1.145 local terms energy: -304.489397 where: bonds (distance) C4'-P energy: -50.311 bonds (distance) P-C4' energy: -63.741 flat angles C4'-P-C4' energy: -74.403 flat angles P-C4'-P energy: -45.889 tors. eta vs tors. theta energy: -70.145 Dist. restrs. and SS energy: 8.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -1055.202913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.202913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.916907 (E_RNA) where: Base-Base interactions energy: -756.350 where: short stacking energy: -317.987 Base-Backbone interact. energy: -0.332 local terms energy: -301.235049 where: bonds (distance) C4'-P energy: -52.794 bonds (distance) P-C4' energy: -59.081 flat angles C4'-P-C4' energy: -60.417 flat angles P-C4'-P energy: -47.275 tors. eta vs tors. theta energy: -81.667 Dist. restrs. and SS energy: 2.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -1020.059949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.059949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.367942 (E_RNA) where: Base-Base interactions energy: -727.479 where: short stacking energy: -296.560 Base-Backbone interact. energy: 2.750 local terms energy: -296.639499 where: bonds (distance) C4'-P energy: -51.365 bonds (distance) P-C4' energy: -70.064 flat angles C4'-P-C4' energy: -67.529 flat angles P-C4'-P energy: -36.955 tors. eta vs tors. theta energy: -70.726 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -922.728725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.728725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.508905 (E_RNA) where: Base-Base interactions energy: -639.752 where: short stacking energy: -251.410 Base-Backbone interact. energy: -1.476 local terms energy: -287.280702 where: bonds (distance) C4'-P energy: -67.911 bonds (distance) P-C4' energy: -58.297 flat angles C4'-P-C4' energy: -62.978 flat angles P-C4'-P energy: -38.521 tors. eta vs tors. theta energy: -59.574 Dist. restrs. and SS energy: 5.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1330.239189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.239189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.689121 (E_RNA) where: Base-Base interactions energy: -942.511 where: short stacking energy: -376.501 Base-Backbone interact. energy: -0.982 local terms energy: -389.195760 where: bonds (distance) C4'-P energy: -73.046 bonds (distance) P-C4' energy: -77.127 flat angles C4'-P-C4' energy: -81.730 flat angles P-C4'-P energy: -61.752 tors. eta vs tors. theta energy: -95.540 Dist. restrs. and SS energy: 2.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1328.961042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.961042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.143034 (E_RNA) where: Base-Base interactions energy: -931.531 where: short stacking energy: -399.828 Base-Backbone interact. energy: -1.265 local terms energy: -397.347175 where: bonds (distance) C4'-P energy: -72.201 bonds (distance) P-C4' energy: -70.353 flat angles C4'-P-C4' energy: -82.715 flat angles P-C4'-P energy: -65.907 tors. eta vs tors. theta energy: -106.172 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -1258.031618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.031618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.858975 (E_RNA) where: Base-Base interactions energy: -900.566 where: short stacking energy: -355.344 Base-Backbone interact. energy: -0.277 local terms energy: -361.015786 where: bonds (distance) C4'-P energy: -67.858 bonds (distance) P-C4' energy: -76.233 flat angles C4'-P-C4' energy: -73.896 flat angles P-C4'-P energy: -44.532 tors. eta vs tors. theta energy: -98.496 Dist. restrs. and SS energy: 3.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -1215.158261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.158261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.525361 (E_RNA) where: Base-Base interactions energy: -852.778 where: short stacking energy: -360.141 Base-Backbone interact. energy: -1.001 local terms energy: -371.745953 where: bonds (distance) C4'-P energy: -66.061 bonds (distance) P-C4' energy: -80.632 flat angles C4'-P-C4' energy: -84.967 flat angles P-C4'-P energy: -44.352 tors. eta vs tors. theta energy: -95.734 Dist. restrs. and SS energy: 10.367 (S_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: 365 Temperature: 1.100000 Total energy: -1182.859622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.859622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.541076 (E_RNA) where: Base-Base interactions energy: -837.550 where: short stacking energy: -364.757 Base-Backbone interact. energy: -2.366 local terms energy: -343.625647 where: bonds (distance) C4'-P energy: -61.696 bonds (distance) P-C4' energy: -58.887 flat angles C4'-P-C4' energy: -83.318 flat angles P-C4'-P energy: -44.296 tors. eta vs tors. theta energy: -95.428 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -1151.257921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.257921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.471791 (E_RNA) where: Base-Base interactions energy: -802.532 where: short stacking energy: -332.698 Base-Backbone interact. energy: -1.943 local terms energy: -349.996841 where: bonds (distance) C4'-P energy: -66.250 bonds (distance) P-C4' energy: -63.757 flat angles C4'-P-C4' energy: -77.676 flat angles P-C4'-P energy: -52.197 tors. eta vs tors. theta energy: -90.117 Dist. restrs. and SS energy: 3.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -1037.317433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.317433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.938294 (E_RNA) where: Base-Base interactions energy: -743.709 where: short stacking energy: -296.050 Base-Backbone interact. energy: -1.235 local terms energy: -294.994256 where: bonds (distance) C4'-P energy: -62.752 bonds (distance) P-C4' energy: -67.160 flat angles C4'-P-C4' energy: -62.137 flat angles P-C4'-P energy: -47.123 tors. eta vs tors. theta energy: -55.822 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -1071.392992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.392992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.802057 (E_RNA) where: Base-Base interactions energy: -735.725 where: short stacking energy: -312.317 Base-Backbone interact. energy: -2.478 local terms energy: -335.599481 where: bonds (distance) C4'-P energy: -65.732 bonds (distance) P-C4' energy: -66.851 flat angles C4'-P-C4' energy: -71.500 flat angles P-C4'-P energy: -44.563 tors. eta vs tors. theta energy: -86.953 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -986.028190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.028190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.505722 (E_RNA) where: Base-Base interactions energy: -675.523 where: short stacking energy: -275.699 Base-Backbone interact. energy: -0.797 local terms energy: -311.185874 where: bonds (distance) C4'-P energy: -55.395 bonds (distance) P-C4' energy: -65.401 flat angles C4'-P-C4' energy: -79.625 flat angles P-C4'-P energy: -46.019 tors. eta vs tors. theta energy: -64.746 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -957.192420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.192420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.914744 (E_RNA) where: Base-Base interactions energy: -684.704 where: short stacking energy: -276.739 Base-Backbone interact. energy: -0.828 local terms energy: -276.382590 where: bonds (distance) C4'-P energy: -58.029 bonds (distance) P-C4' energy: -68.346 flat angles C4'-P-C4' energy: -52.056 flat angles P-C4'-P energy: -34.471 tors. eta vs tors. theta energy: -63.481 Dist. restrs. and SS energy: 4.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1361.086240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.086240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.330370 (E_RNA) where: Base-Base interactions energy: -948.873 where: short stacking energy: -370.326 Base-Backbone interact. energy: -3.146 local terms energy: -410.311120 where: bonds (distance) C4'-P energy: -81.041 bonds (distance) P-C4' energy: -86.498 flat angles C4'-P-C4' energy: -89.264 flat angles P-C4'-P energy: -55.240 tors. eta vs tors. theta energy: -98.268 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1307.314714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.314714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.569035 (E_RNA) where: Base-Base interactions energy: -909.283 where: short stacking energy: -379.273 Base-Backbone interact. energy: -1.057 local terms energy: -398.229582 where: bonds (distance) C4'-P energy: -75.873 bonds (distance) P-C4' energy: -73.133 flat angles C4'-P-C4' energy: -83.134 flat angles P-C4'-P energy: -60.203 tors. eta vs tors. theta energy: -105.887 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -1299.593360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.593360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.505006 (E_RNA) where: Base-Base interactions energy: -904.991 where: short stacking energy: -376.324 Base-Backbone interact. energy: -0.236 local terms energy: -396.277604 where: bonds (distance) C4'-P energy: -74.387 bonds (distance) P-C4' energy: -77.929 flat angles C4'-P-C4' energy: -82.183 flat angles P-C4'-P energy: -52.852 tors. eta vs tors. theta energy: -108.926 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -1224.522705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.522705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.273851 (E_RNA) where: Base-Base interactions energy: -870.779 where: short stacking energy: -365.651 Base-Backbone interact. energy: -0.750 local terms energy: -362.744521 where: bonds (distance) C4'-P energy: -60.704 bonds (distance) P-C4' energy: -63.846 flat angles C4'-P-C4' energy: -89.224 flat angles P-C4'-P energy: -46.413 tors. eta vs tors. theta energy: -102.557 Dist. restrs. and SS energy: 9.751 (S_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: 366 Temperature: 1.100000 Total energy: -1163.148893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.148893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.153604 (E_RNA) where: Base-Base interactions energy: -832.536 where: short stacking energy: -333.175 Base-Backbone interact. energy: -0.829 local terms energy: -333.788023 where: bonds (distance) C4'-P energy: -66.046 bonds (distance) P-C4' energy: -62.970 flat angles C4'-P-C4' energy: -79.887 flat angles P-C4'-P energy: -40.403 tors. eta vs tors. theta energy: -84.483 Dist. restrs. and SS energy: 4.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -1154.929181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.929181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.118401 (E_RNA) where: Base-Base interactions energy: -811.063 where: short stacking energy: -316.824 Base-Backbone interact. energy: -2.407 local terms energy: -345.647942 where: bonds (distance) C4'-P energy: -67.628 bonds (distance) P-C4' energy: -73.057 flat angles C4'-P-C4' energy: -65.685 flat angles P-C4'-P energy: -54.287 tors. eta vs tors. theta energy: -84.992 Dist. restrs. and SS energy: 4.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -1094.722623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.722623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.323183 (E_RNA) where: Base-Base interactions energy: -782.428 where: short stacking energy: -319.945 Base-Backbone interact. energy: -2.345 local terms energy: -312.550419 where: bonds (distance) C4'-P energy: -66.643 bonds (distance) P-C4' energy: -41.633 flat angles C4'-P-C4' energy: -82.006 flat angles P-C4'-P energy: -36.554 tors. eta vs tors. theta energy: -85.714 Dist. restrs. and SS energy: 2.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -996.963927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.963927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.242225 (E_RNA) where: Base-Base interactions energy: -697.095 where: short stacking energy: -272.386 Base-Backbone interact. energy: -1.662 local terms energy: -301.485989 where: bonds (distance) C4'-P energy: -63.711 bonds (distance) P-C4' energy: -62.475 flat angles C4'-P-C4' energy: -58.872 flat angles P-C4'-P energy: -54.772 tors. eta vs tors. theta energy: -61.655 Dist. restrs. and SS energy: 3.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -955.642925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.642925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.657662 (E_RNA) where: Base-Base interactions energy: -662.642 where: short stacking energy: -270.868 Base-Backbone interact. energy: -0.184 local terms energy: -296.832157 where: bonds (distance) C4'-P energy: -68.053 bonds (distance) P-C4' energy: -55.843 flat angles C4'-P-C4' energy: -67.846 flat angles P-C4'-P energy: -43.781 tors. eta vs tors. theta energy: -61.309 Dist. restrs. and SS energy: 4.015 (S_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: -944.250162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.250162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.911808 (E_RNA) where: Base-Base interactions energy: -695.370 where: short stacking energy: -290.956 Base-Backbone interact. energy: -0.855 local terms energy: -257.687558 where: bonds (distance) C4'-P energy: -40.723 bonds (distance) P-C4' energy: -48.771 flat angles C4'-P-C4' energy: -69.034 flat angles P-C4'-P energy: -29.422 tors. eta vs tors. theta energy: -69.737 Dist. restrs. and SS energy: 9.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1365.874636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.874636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.832937 (E_RNA) where: Base-Base interactions energy: -954.721 where: short stacking energy: -375.889 Base-Backbone interact. energy: -2.597 local terms energy: -409.514960 where: bonds (distance) C4'-P energy: -81.982 bonds (distance) P-C4' energy: -80.615 flat angles C4'-P-C4' energy: -90.548 flat angles P-C4'-P energy: -49.888 tors. eta vs tors. theta energy: -106.482 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1314.477587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.477587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.629749 (E_RNA) where: Base-Base interactions energy: -921.490 where: short stacking energy: -387.206 Base-Backbone interact. energy: -2.390 local terms energy: -392.750019 where: bonds (distance) C4'-P energy: -69.581 bonds (distance) P-C4' energy: -73.407 flat angles C4'-P-C4' energy: -85.080 flat angles P-C4'-P energy: -56.100 tors. eta vs tors. theta energy: -108.582 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -1290.761665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.761665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.786427 (E_RNA) where: Base-Base interactions energy: -911.665 where: short stacking energy: -384.958 Base-Backbone interact. energy: -0.896 local terms energy: -380.225558 where: bonds (distance) C4'-P energy: -72.324 bonds (distance) P-C4' energy: -70.720 flat angles C4'-P-C4' energy: -87.178 flat angles P-C4'-P energy: -46.728 tors. eta vs tors. theta energy: -103.276 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -1227.883997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.883997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.362545 (E_RNA) where: Base-Base interactions energy: -860.748 where: short stacking energy: -367.364 Base-Backbone interact. energy: -0.048 local terms energy: -369.567096 where: bonds (distance) C4'-P energy: -77.812 bonds (distance) P-C4' energy: -70.635 flat angles C4'-P-C4' energy: -76.407 flat angles P-C4'-P energy: -48.969 tors. eta vs tors. theta energy: -95.744 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -1175.914419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.914419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.064512 (E_RNA) where: Base-Base interactions energy: -825.778 where: short stacking energy: -337.104 Base-Backbone interact. energy: -1.347 local terms energy: -358.938991 where: bonds (distance) C4'-P energy: -73.277 bonds (distance) P-C4' energy: -76.447 flat angles C4'-P-C4' energy: -72.434 flat angles P-C4'-P energy: -46.356 tors. eta vs tors. theta energy: -90.425 Dist. restrs. and SS energy: 10.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -1135.659701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.659701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.058148 (E_RNA) where: Base-Base interactions energy: -790.863 where: short stacking energy: -303.803 Base-Backbone interact. energy: -1.197 local terms energy: -344.998545 where: bonds (distance) C4'-P energy: -67.041 bonds (distance) P-C4' energy: -75.943 flat angles C4'-P-C4' energy: -67.757 flat angles P-C4'-P energy: -47.297 tors. eta vs tors. theta energy: -86.961 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -1156.338860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.338860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.101429 (E_RNA) where: Base-Base interactions energy: -806.662 where: short stacking energy: -328.663 Base-Backbone interact. energy: 0.379 local terms energy: -353.818582 where: bonds (distance) C4'-P energy: -70.348 bonds (distance) P-C4' energy: -70.737 flat angles C4'-P-C4' energy: -78.287 flat angles P-C4'-P energy: -43.942 tors. eta vs tors. theta energy: -90.505 Dist. restrs. and SS energy: 3.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -1050.147473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.147473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.563364 (E_RNA) where: Base-Base interactions energy: -739.788 where: short stacking energy: -303.014 Base-Backbone interact. energy: -0.544 local terms energy: -320.231972 where: bonds (distance) C4'-P energy: -61.500 bonds (distance) P-C4' energy: -57.332 flat angles C4'-P-C4' energy: -72.231 flat angles P-C4'-P energy: -52.013 tors. eta vs tors. theta energy: -77.155 Dist. restrs. and SS energy: 10.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -968.787729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.787729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.749094 (E_RNA) where: Base-Base interactions energy: -675.875 where: short stacking energy: -287.949 Base-Backbone interact. energy: 0.486 local terms energy: -302.359753 where: bonds (distance) C4'-P energy: -55.232 bonds (distance) P-C4' energy: -60.359 flat angles C4'-P-C4' energy: -70.523 flat angles P-C4'-P energy: -46.519 tors. eta vs tors. theta energy: -69.727 Dist. restrs. and SS energy: 8.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -966.045135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.045135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.330419 (E_RNA) where: Base-Base interactions energy: -677.990 where: short stacking energy: -282.023 Base-Backbone interact. energy: -2.576 local terms energy: -301.764334 where: bonds (distance) C4'-P energy: -57.130 bonds (distance) P-C4' energy: -56.307 flat angles C4'-P-C4' energy: -73.049 flat angles P-C4'-P energy: -42.546 tors. eta vs tors. theta energy: -72.732 Dist. restrs. and SS energy: 16.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1352.333665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.333665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.663110 (E_RNA) where: Base-Base interactions energy: -972.578 where: short stacking energy: -384.699 Base-Backbone interact. energy: -2.146 local terms energy: -378.939606 where: bonds (distance) C4'-P energy: -74.372 bonds (distance) P-C4' energy: -73.744 flat angles C4'-P-C4' energy: -79.702 flat angles P-C4'-P energy: -48.398 tors. eta vs tors. theta energy: -102.724 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1334.935247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.935247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.917726 (E_RNA) where: Base-Base interactions energy: -934.825 where: short stacking energy: -399.553 Base-Backbone interact. energy: -2.680 local terms energy: -399.412596 where: bonds (distance) C4'-P energy: -69.695 bonds (distance) P-C4' energy: -80.036 flat angles C4'-P-C4' energy: -77.101 flat angles P-C4'-P energy: -65.096 tors. eta vs tors. theta energy: -107.485 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -1285.551892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.551892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.937340 (E_RNA) where: Base-Base interactions energy: -905.108 where: short stacking energy: -375.146 Base-Backbone interact. energy: -1.094 local terms energy: -379.735400 where: bonds (distance) C4'-P energy: -82.480 bonds (distance) P-C4' energy: -64.772 flat angles C4'-P-C4' energy: -84.968 flat angles P-C4'-P energy: -43.558 tors. eta vs tors. theta energy: -103.958 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -1214.757408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.757408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.506747 (E_RNA) where: Base-Base interactions energy: -860.474 where: short stacking energy: -349.716 Base-Backbone interact. energy: -1.883 local terms energy: -355.148978 where: bonds (distance) C4'-P energy: -60.128 bonds (distance) P-C4' energy: -76.988 flat angles C4'-P-C4' energy: -77.577 flat angles P-C4'-P energy: -52.920 tors. eta vs tors. theta energy: -87.536 Dist. restrs. and SS energy: 2.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -1190.061596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.061596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.356710 (E_RNA) where: Base-Base interactions energy: -836.246 where: short stacking energy: -358.478 Base-Backbone interact. energy: -1.033 local terms energy: -364.077413 where: bonds (distance) C4'-P energy: -62.742 bonds (distance) P-C4' energy: -65.861 flat angles C4'-P-C4' energy: -83.154 flat angles P-C4'-P energy: -51.779 tors. eta vs tors. theta energy: -100.541 Dist. restrs. and SS energy: 11.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -1131.809624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.809624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.266855 (E_RNA) where: Base-Base interactions energy: -806.128 where: short stacking energy: -336.401 Base-Backbone interact. energy: -0.127 local terms energy: -327.011567 where: bonds (distance) C4'-P energy: -53.538 bonds (distance) P-C4' energy: -72.630 flat angles C4'-P-C4' energy: -72.818 flat angles P-C4'-P energy: -48.457 tors. eta vs tors. theta energy: -79.569 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -1083.928019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.928019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.445622 (E_RNA) where: Base-Base interactions energy: -767.853 where: short stacking energy: -312.078 Base-Backbone interact. energy: -1.353 local terms energy: -318.240002 where: bonds (distance) C4'-P energy: -63.328 bonds (distance) P-C4' energy: -61.778 flat angles C4'-P-C4' energy: -64.698 flat angles P-C4'-P energy: -42.813 tors. eta vs tors. theta energy: -85.624 Dist. restrs. and SS energy: 3.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -1090.030977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.030977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.312422 (E_RNA) where: Base-Base interactions energy: -781.446 where: short stacking energy: -306.873 Base-Backbone interact. energy: -1.823 local terms energy: -314.043864 where: bonds (distance) C4'-P energy: -65.473 bonds (distance) P-C4' energy: -55.295 flat angles C4'-P-C4' energy: -69.646 flat angles P-C4'-P energy: -50.500 tors. eta vs tors. theta energy: -73.129 Dist. restrs. and SS energy: 7.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -1019.768027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.768027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.267443 (E_RNA) where: Base-Base interactions energy: -730.986 where: short stacking energy: -300.947 Base-Backbone interact. energy: -1.743 local terms energy: -294.538165 where: bonds (distance) C4'-P energy: -74.616 bonds (distance) P-C4' energy: -44.840 flat angles C4'-P-C4' energy: -62.234 flat angles P-C4'-P energy: -42.959 tors. eta vs tors. theta energy: -69.889 Dist. restrs. and SS energy: 7.499 (S_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: 368 Temperature: 1.350000 Total energy: -942.824193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.824193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.111828 (E_RNA) where: Base-Base interactions energy: -689.998 where: short stacking energy: -284.652 Base-Backbone interact. energy: -0.716 local terms energy: -263.397806 where: bonds (distance) C4'-P energy: -43.800 bonds (distance) P-C4' energy: -67.854 flat angles C4'-P-C4' energy: -48.456 flat angles P-C4'-P energy: -36.858 tors. eta vs tors. theta energy: -66.429 Dist. restrs. and SS energy: 11.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1364.421136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.421136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.910295 (E_RNA) where: Base-Base interactions energy: -975.903 where: short stacking energy: -387.927 Base-Backbone interact. energy: -3.887 local terms energy: -385.120859 where: bonds (distance) C4'-P energy: -69.337 bonds (distance) P-C4' energy: -74.774 flat angles C4'-P-C4' energy: -82.173 flat angles P-C4'-P energy: -51.280 tors. eta vs tors. theta energy: -107.557 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1297.639279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.639279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.452983 (E_RNA) where: Base-Base interactions energy: -916.254 where: short stacking energy: -377.248 Base-Backbone interact. energy: -0.851 local terms energy: -381.348879 where: bonds (distance) C4'-P energy: -79.290 bonds (distance) P-C4' energy: -78.714 flat angles C4'-P-C4' energy: -73.366 flat angles P-C4'-P energy: -50.809 tors. eta vs tors. theta energy: -99.170 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -1286.239192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.239192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.174431 (E_RNA) where: Base-Base interactions energy: -894.229 where: short stacking energy: -371.193 Base-Backbone interact. energy: 0.446 local terms energy: -395.391076 where: bonds (distance) C4'-P energy: -71.295 bonds (distance) P-C4' energy: -80.615 flat angles C4'-P-C4' energy: -82.332 flat angles P-C4'-P energy: -59.259 tors. eta vs tors. theta energy: -101.891 Dist. restrs. and SS energy: 2.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -1238.437779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.437779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.725687 (E_RNA) where: Base-Base interactions energy: -858.380 where: short stacking energy: -378.681 Base-Backbone interact. energy: -0.375 local terms energy: -385.971061 where: bonds (distance) C4'-P energy: -67.576 bonds (distance) P-C4' energy: -73.589 flat angles C4'-P-C4' energy: -88.498 flat angles P-C4'-P energy: -51.619 tors. eta vs tors. theta energy: -104.689 Dist. restrs. and SS energy: 6.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -1174.954190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.954190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.380713 (E_RNA) where: Base-Base interactions energy: -829.173 where: short stacking energy: -340.505 Base-Backbone interact. energy: -1.074 local terms energy: -347.134412 where: bonds (distance) C4'-P energy: -73.481 bonds (distance) P-C4' energy: -63.098 flat angles C4'-P-C4' energy: -73.618 flat angles P-C4'-P energy: -50.090 tors. eta vs tors. theta energy: -86.848 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -1141.884171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.884171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.668074 (E_RNA) where: Base-Base interactions energy: -803.865 where: short stacking energy: -327.534 Base-Backbone interact. energy: -2.738 local terms energy: -337.064581 where: bonds (distance) C4'-P energy: -62.339 bonds (distance) P-C4' energy: -59.965 flat angles C4'-P-C4' energy: -84.957 flat angles P-C4'-P energy: -48.620 tors. eta vs tors. theta energy: -81.183 Dist. restrs. and SS energy: 1.784 (S_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: 369 Temperature: 1.200000 Total energy: -1073.658091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.658091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.106395 (E_RNA) where: Base-Base interactions energy: -761.042 where: short stacking energy: -325.104 Base-Backbone interact. energy: -0.483 local terms energy: -315.581735 where: bonds (distance) C4'-P energy: -64.151 bonds (distance) P-C4' energy: -63.911 flat angles C4'-P-C4' energy: -59.760 flat angles P-C4'-P energy: -40.424 tors. eta vs tors. theta energy: -87.336 Dist. restrs. and SS energy: 3.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -1086.615028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.615028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.544246 (E_RNA) where: Base-Base interactions energy: -785.162 where: short stacking energy: -316.717 Base-Backbone interact. energy: -0.107 local terms energy: -305.275361 where: bonds (distance) C4'-P energy: -54.955 bonds (distance) P-C4' energy: -70.087 flat angles C4'-P-C4' energy: -65.366 flat angles P-C4'-P energy: -40.916 tors. eta vs tors. theta energy: -73.952 Dist. restrs. and SS energy: 3.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -1001.309127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.309127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.525288 (E_RNA) where: Base-Base interactions energy: -726.151 where: short stacking energy: -277.685 Base-Backbone interact. energy: -0.849 local terms energy: -279.525720 where: bonds (distance) C4'-P energy: -45.640 bonds (distance) P-C4' energy: -63.264 flat angles C4'-P-C4' energy: -66.705 flat angles P-C4'-P energy: -36.944 tors. eta vs tors. theta energy: -66.973 Dist. restrs. and SS energy: 5.216 (S_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: 369 Temperature: 1.350000 Total energy: -978.285665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.285665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.517775 (E_RNA) where: Base-Base interactions energy: -698.885 where: short stacking energy: -278.742 Base-Backbone interact. energy: 0.224 local terms energy: -281.856851 where: bonds (distance) C4'-P energy: -47.616 bonds (distance) P-C4' energy: -65.462 flat angles C4'-P-C4' energy: -54.219 flat angles P-C4'-P energy: -46.693 tors. eta vs tors. theta energy: -67.867 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1378.318280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.318280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.818471 (E_RNA) where: Base-Base interactions energy: -994.848 where: short stacking energy: -406.051 Base-Backbone interact. energy: -2.189 local terms energy: -381.781309 where: bonds (distance) C4'-P energy: -83.589 bonds (distance) P-C4' energy: -69.495 flat angles C4'-P-C4' energy: -81.295 flat angles P-C4'-P energy: -47.017 tors. eta vs tors. theta energy: -100.385 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1302.830846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.830846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.753923 (E_RNA) where: Base-Base interactions energy: -928.951 where: short stacking energy: -378.028 Base-Backbone interact. energy: -1.998 local terms energy: -373.804719 where: bonds (distance) C4'-P energy: -66.396 bonds (distance) P-C4' energy: -62.959 flat angles C4'-P-C4' energy: -76.239 flat angles P-C4'-P energy: -62.280 tors. eta vs tors. theta energy: -105.930 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -1271.750224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.750224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.979954 (E_RNA) where: Base-Base interactions energy: -909.593 where: short stacking energy: -361.555 Base-Backbone interact. energy: -0.769 local terms energy: -363.617463 where: bonds (distance) C4'-P energy: -73.712 bonds (distance) P-C4' energy: -62.042 flat angles C4'-P-C4' energy: -84.914 flat angles P-C4'-P energy: -46.348 tors. eta vs tors. theta energy: -96.602 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -1229.012613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.012613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.120650 (E_RNA) where: Base-Base interactions energy: -860.168 where: short stacking energy: -364.798 Base-Backbone interact. energy: -2.269 local terms energy: -373.683415 where: bonds (distance) C4'-P energy: -70.097 bonds (distance) P-C4' energy: -80.922 flat angles C4'-P-C4' energy: -69.517 flat angles P-C4'-P energy: -44.302 tors. eta vs tors. theta energy: -108.846 Dist. restrs. and SS energy: 7.108 (S_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: 370 Temperature: 1.100000 Total energy: -1186.403426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.403426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.462741 (E_RNA) where: Base-Base interactions energy: -827.000 where: short stacking energy: -341.329 Base-Backbone interact. energy: -0.875 local terms energy: -360.587845 where: bonds (distance) C4'-P energy: -67.561 bonds (distance) P-C4' energy: -69.066 flat angles C4'-P-C4' energy: -76.519 flat angles P-C4'-P energy: -53.077 tors. eta vs tors. theta energy: -94.366 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -1160.679416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.679416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.539619 (E_RNA) where: Base-Base interactions energy: -832.235 where: short stacking energy: -336.812 Base-Backbone interact. energy: 0.581 local terms energy: -331.885683 where: bonds (distance) C4'-P energy: -67.652 bonds (distance) P-C4' energy: -66.629 flat angles C4'-P-C4' energy: -74.958 flat angles P-C4'-P energy: -35.866 tors. eta vs tors. theta energy: -86.781 Dist. restrs. and SS energy: 2.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -1068.432069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.432069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.202936 (E_RNA) where: Base-Base interactions energy: -743.877 where: short stacking energy: -320.112 Base-Backbone interact. energy: -0.249 local terms energy: -329.076620 where: bonds (distance) C4'-P energy: -65.818 bonds (distance) P-C4' energy: -63.577 flat angles C4'-P-C4' energy: -71.512 flat angles P-C4'-P energy: -43.802 tors. eta vs tors. theta energy: -84.369 Dist. restrs. and SS energy: 4.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -1069.127069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.127069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.773442 (E_RNA) where: Base-Base interactions energy: -767.589 where: short stacking energy: -324.512 Base-Backbone interact. energy: -1.424 local terms energy: -308.760752 where: bonds (distance) C4'-P energy: -62.698 bonds (distance) P-C4' energy: -55.267 flat angles C4'-P-C4' energy: -64.828 flat angles P-C4'-P energy: -47.402 tors. eta vs tors. theta energy: -78.565 Dist. restrs. and SS energy: 8.646 (S_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: 370 Temperature: 1.300000 Total energy: -996.780175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.780175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.538622 (E_RNA) where: Base-Base interactions energy: -703.262 where: short stacking energy: -269.877 Base-Backbone interact. energy: 3.846 local terms energy: -300.122747 where: bonds (distance) C4'-P energy: -66.685 bonds (distance) P-C4' energy: -53.050 flat angles C4'-P-C4' energy: -66.170 flat angles P-C4'-P energy: -51.161 tors. eta vs tors. theta energy: -63.057 Dist. restrs. and SS energy: 2.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -955.523976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.523976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.282972 (E_RNA) where: Base-Base interactions energy: -683.501 where: short stacking energy: -267.816 Base-Backbone interact. energy: 0.427 local terms energy: -278.208381 where: bonds (distance) C4'-P energy: -50.437 bonds (distance) P-C4' energy: -50.388 flat angles C4'-P-C4' energy: -66.757 flat angles P-C4'-P energy: -50.184 tors. eta vs tors. theta energy: -60.443 Dist. restrs. and SS energy: 5.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1376.410264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.410264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.573056 (E_RNA) where: Base-Base interactions energy: -982.675 where: short stacking energy: -400.672 Base-Backbone interact. energy: -1.444 local terms energy: -392.454091 where: bonds (distance) C4'-P energy: -67.228 bonds (distance) P-C4' energy: -74.319 flat angles C4'-P-C4' energy: -88.955 flat angles P-C4'-P energy: -57.886 tors. eta vs tors. theta energy: -104.066 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1287.473797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.473797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.228928 (E_RNA) where: Base-Base interactions energy: -897.741 where: short stacking energy: -383.054 Base-Backbone interact. energy: -0.662 local terms energy: -389.826369 where: bonds (distance) C4'-P energy: -70.397 bonds (distance) P-C4' energy: -69.286 flat angles C4'-P-C4' energy: -85.749 flat angles P-C4'-P energy: -54.517 tors. eta vs tors. theta energy: -109.878 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -1294.380422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.380422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.254207 (E_RNA) where: Base-Base interactions energy: -916.822 where: short stacking energy: -379.204 Base-Backbone interact. energy: -0.591 local terms energy: -378.841654 where: bonds (distance) C4'-P energy: -63.944 bonds (distance) P-C4' energy: -68.255 flat angles C4'-P-C4' energy: -84.890 flat angles P-C4'-P energy: -54.926 tors. eta vs tors. theta energy: -106.827 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -1227.612413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.612413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.884088 (E_RNA) where: Base-Base interactions energy: -876.857 where: short stacking energy: -375.094 Base-Backbone interact. energy: -0.979 local terms energy: -356.048171 where: bonds (distance) C4'-P energy: -61.928 bonds (distance) P-C4' energy: -66.599 flat angles C4'-P-C4' energy: -71.497 flat angles P-C4'-P energy: -51.420 tors. eta vs tors. theta energy: -104.604 Dist. restrs. and SS energy: 6.272 (S_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: 371 Temperature: 1.100000 Total energy: -1161.365841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.365841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.928738 (E_RNA) where: Base-Base interactions energy: -817.766 where: short stacking energy: -323.313 Base-Backbone interact. energy: -0.554 local terms energy: -344.609385 where: bonds (distance) C4'-P energy: -61.428 bonds (distance) P-C4' energy: -78.560 flat angles C4'-P-C4' energy: -74.195 flat angles P-C4'-P energy: -43.995 tors. eta vs tors. theta energy: -86.432 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -1123.500063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.500063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.510409 (E_RNA) where: Base-Base interactions energy: -792.667 where: short stacking energy: -322.867 Base-Backbone interact. energy: -1.957 local terms energy: -330.886767 where: bonds (distance) C4'-P energy: -49.253 bonds (distance) P-C4' energy: -65.879 flat angles C4'-P-C4' energy: -69.430 flat angles P-C4'-P energy: -55.856 tors. eta vs tors. theta energy: -90.469 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -1072.314832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.314832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.455817 (E_RNA) where: Base-Base interactions energy: -753.986 where: short stacking energy: -319.837 Base-Backbone interact. energy: -1.483 local terms energy: -323.986310 where: bonds (distance) C4'-P energy: -54.542 bonds (distance) P-C4' energy: -62.483 flat angles C4'-P-C4' energy: -74.717 flat angles P-C4'-P energy: -47.121 tors. eta vs tors. theta energy: -85.124 Dist. restrs. and SS energy: 7.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -1082.958436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.958436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.281989 (E_RNA) where: Base-Base interactions energy: -768.775 where: short stacking energy: -307.956 Base-Backbone interact. energy: 1.770 local terms energy: -320.276273 where: bonds (distance) C4'-P energy: -67.999 bonds (distance) P-C4' energy: -68.329 flat angles C4'-P-C4' energy: -63.269 flat angles P-C4'-P energy: -53.951 tors. eta vs tors. theta energy: -66.727 Dist. restrs. and SS energy: 4.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -993.377053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.377053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.702790 (E_RNA) where: Base-Base interactions energy: -720.972 where: short stacking energy: -289.808 Base-Backbone interact. energy: 2.616 local terms energy: -280.346647 where: bonds (distance) C4'-P energy: -59.074 bonds (distance) P-C4' energy: -52.564 flat angles C4'-P-C4' energy: -65.657 flat angles P-C4'-P energy: -38.805 tors. eta vs tors. theta energy: -64.247 Dist. restrs. and SS energy: 5.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -930.653507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.653507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.727172 (E_RNA) where: Base-Base interactions energy: -670.354 where: short stacking energy: -257.368 Base-Backbone interact. energy: 6.098 local terms energy: -270.471136 where: bonds (distance) C4'-P energy: -51.096 bonds (distance) P-C4' energy: -61.849 flat angles C4'-P-C4' energy: -60.450 flat angles P-C4'-P energy: -43.989 tors. eta vs tors. theta energy: -53.087 Dist. restrs. and SS energy: 4.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1366.585960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.585960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.970652 (E_RNA) where: Base-Base interactions energy: -968.556 where: short stacking energy: -386.239 Base-Backbone interact. energy: -3.285 local terms energy: -396.129687 where: bonds (distance) C4'-P energy: -66.923 bonds (distance) P-C4' energy: -81.634 flat angles C4'-P-C4' energy: -83.628 flat angles P-C4'-P energy: -52.860 tors. eta vs tors. theta energy: -111.084 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -1302.026465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.026465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.946105 (E_RNA) where: Base-Base interactions energy: -931.647 where: short stacking energy: -387.153 Base-Backbone interact. energy: -2.068 local terms energy: -369.231146 where: bonds (distance) C4'-P energy: -66.925 bonds (distance) P-C4' energy: -73.705 flat angles C4'-P-C4' energy: -80.877 flat angles P-C4'-P energy: -50.294 tors. eta vs tors. theta energy: -97.430 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -1265.667916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.667916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.715583 (E_RNA) where: Base-Base interactions energy: -901.725 where: short stacking energy: -355.490 Base-Backbone interact. energy: -2.285 local terms energy: -364.706015 where: bonds (distance) C4'-P energy: -73.481 bonds (distance) P-C4' energy: -74.678 flat angles C4'-P-C4' energy: -68.816 flat angles P-C4'-P energy: -49.393 tors. eta vs tors. theta energy: -98.337 Dist. restrs. and SS energy: 3.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -1208.249139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.249139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.851607 (E_RNA) where: Base-Base interactions energy: -863.780 where: short stacking energy: -382.203 Base-Backbone interact. energy: -1.400 local terms energy: -358.671437 where: bonds (distance) C4'-P energy: -70.753 bonds (distance) P-C4' energy: -68.537 flat angles C4'-P-C4' energy: -76.012 flat angles P-C4'-P energy: -55.061 tors. eta vs tors. theta energy: -88.309 Dist. restrs. and SS energy: 15.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -1171.890916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.890916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.394479 (E_RNA) where: Base-Base interactions energy: -805.520 where: short stacking energy: -327.928 Base-Backbone interact. energy: -0.170 local terms energy: -367.704383 where: bonds (distance) C4'-P energy: -69.573 bonds (distance) P-C4' energy: -66.601 flat angles C4'-P-C4' energy: -82.987 flat angles P-C4'-P energy: -47.427 tors. eta vs tors. theta energy: -101.116 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -1151.804114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.804114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.565385 (E_RNA) where: Base-Base interactions energy: -813.966 where: short stacking energy: -348.246 Base-Backbone interact. energy: -2.134 local terms energy: -337.465421 where: bonds (distance) C4'-P energy: -66.309 bonds (distance) P-C4' energy: -62.095 flat angles C4'-P-C4' energy: -82.743 flat angles P-C4'-P energy: -39.298 tors. eta vs tors. theta energy: -87.020 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -1139.296531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.296531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.939320 (E_RNA) where: Base-Base interactions energy: -822.067 where: short stacking energy: -337.981 Base-Backbone interact. energy: -0.920 local terms energy: -319.952991 where: bonds (distance) C4'-P energy: -54.777 bonds (distance) P-C4' energy: -57.898 flat angles C4'-P-C4' energy: -70.957 flat angles P-C4'-P energy: -50.712 tors. eta vs tors. theta energy: -85.609 Dist. restrs. and SS energy: 3.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -1045.620530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.620530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.629975 (E_RNA) where: Base-Base interactions energy: -724.062 where: short stacking energy: -292.293 Base-Backbone interact. energy: -0.247 local terms energy: -324.321505 where: bonds (distance) C4'-P energy: -57.628 bonds (distance) P-C4' energy: -62.490 flat angles C4'-P-C4' energy: -80.017 flat angles P-C4'-P energy: -43.331 tors. eta vs tors. theta energy: -80.855 Dist. restrs. and SS energy: 3.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -1021.436999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.436999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.265018 (E_RNA) where: Base-Base interactions energy: -721.807 where: short stacking energy: -298.836 Base-Backbone interact. energy: -2.362 local terms energy: -301.096780 where: bonds (distance) C4'-P energy: -50.978 bonds (distance) P-C4' energy: -68.162 flat angles C4'-P-C4' energy: -67.750 flat angles P-C4'-P energy: -40.675 tors. eta vs tors. theta energy: -73.532 Dist. restrs. and SS energy: 3.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -967.790285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.790285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.639055 (E_RNA) where: Base-Base interactions energy: -692.420 where: short stacking energy: -276.605 Base-Backbone interact. energy: -0.059 local terms energy: -281.160752 where: bonds (distance) C4'-P energy: -53.352 bonds (distance) P-C4' energy: -59.138 flat angles C4'-P-C4' energy: -65.700 flat angles P-C4'-P energy: -40.193 tors. eta vs tors. theta energy: -62.778 Dist. restrs. and SS energy: 5.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1379.248490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.248490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.158525 (E_RNA) where: Base-Base interactions energy: -994.414 where: short stacking energy: -413.620 Base-Backbone interact. energy: -2.258 local terms energy: -383.487147 where: bonds (distance) C4'-P energy: -72.060 bonds (distance) P-C4' energy: -71.868 flat angles C4'-P-C4' energy: -78.061 flat angles P-C4'-P energy: -55.326 tors. eta vs tors. theta energy: -106.172 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1303.687213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.687213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.930819 (E_RNA) where: Base-Base interactions energy: -906.667 where: short stacking energy: -378.281 Base-Backbone interact. energy: -2.235 local terms energy: -398.028545 where: bonds (distance) C4'-P energy: -74.500 bonds (distance) P-C4' energy: -78.819 flat angles C4'-P-C4' energy: -85.761 flat angles P-C4'-P energy: -51.236 tors. eta vs tors. theta energy: -107.712 Dist. restrs. and SS energy: 3.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -1277.485148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.485148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.595669 (E_RNA) where: Base-Base interactions energy: -903.410 where: short stacking energy: -370.177 Base-Backbone interact. energy: -1.593 local terms energy: -375.592984 where: bonds (distance) C4'-P energy: -68.052 bonds (distance) P-C4' energy: -73.380 flat angles C4'-P-C4' energy: -80.978 flat angles P-C4'-P energy: -57.612 tors. eta vs tors. theta energy: -95.571 Dist. restrs. and SS energy: 3.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -1227.989960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.989960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.660985 (E_RNA) where: Base-Base interactions energy: -858.573 where: short stacking energy: -353.395 Base-Backbone interact. energy: -2.364 local terms energy: -374.724694 where: bonds (distance) C4'-P energy: -64.904 bonds (distance) P-C4' energy: -73.934 flat angles C4'-P-C4' energy: -92.954 flat angles P-C4'-P energy: -54.103 tors. eta vs tors. theta energy: -88.829 Dist. restrs. and SS energy: 7.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -1198.402871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.402871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.838717 (E_RNA) where: Base-Base interactions energy: -829.934 where: short stacking energy: -355.607 Base-Backbone interact. energy: -3.871 local terms energy: -366.034187 where: bonds (distance) C4'-P energy: -71.924 bonds (distance) P-C4' energy: -70.329 flat angles C4'-P-C4' energy: -72.934 flat angles P-C4'-P energy: -52.880 tors. eta vs tors. theta energy: -97.966 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -1132.295078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.295078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.391879 (E_RNA) where: Base-Base interactions energy: -807.374 where: short stacking energy: -318.254 Base-Backbone interact. energy: 0.181 local terms energy: -328.199240 where: bonds (distance) C4'-P energy: -59.025 bonds (distance) P-C4' energy: -70.237 flat angles C4'-P-C4' energy: -81.385 flat angles P-C4'-P energy: -36.562 tors. eta vs tors. theta energy: -80.990 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -1168.615418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.615418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.614520 (E_RNA) where: Base-Base interactions energy: -844.493 where: short stacking energy: -330.634 Base-Backbone interact. energy: -0.807 local terms energy: -331.314345 where: bonds (distance) C4'-P energy: -55.077 bonds (distance) P-C4' energy: -58.290 flat angles C4'-P-C4' energy: -79.895 flat angles P-C4'-P energy: -49.486 tors. eta vs tors. theta energy: -88.567 Dist. restrs. and SS energy: 7.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -1053.305196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.305196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.115128 (E_RNA) where: Base-Base interactions energy: -749.452 where: short stacking energy: -298.813 Base-Backbone interact. energy: -3.097 local terms energy: -301.565847 where: bonds (distance) C4'-P energy: -58.761 bonds (distance) P-C4' energy: -57.701 flat angles C4'-P-C4' energy: -74.321 flat angles P-C4'-P energy: -35.126 tors. eta vs tors. theta energy: -75.656 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -1003.863955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.863955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.935315 (E_RNA) where: Base-Base interactions energy: -709.133 where: short stacking energy: -291.884 Base-Backbone interact. energy: 2.612 local terms energy: -306.414106 where: bonds (distance) C4'-P energy: -65.298 bonds (distance) P-C4' energy: -45.370 flat angles C4'-P-C4' energy: -75.180 flat angles P-C4'-P energy: -45.257 tors. eta vs tors. theta energy: -75.309 Dist. restrs. and SS energy: 9.071 (S_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: 373 Temperature: 1.350000 Total energy: -976.160116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.160116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.374531 (E_RNA) where: Base-Base interactions energy: -698.238 where: short stacking energy: -297.489 Base-Backbone interact. energy: 1.584 local terms energy: -288.720143 where: bonds (distance) C4'-P energy: -41.048 bonds (distance) P-C4' energy: -63.948 flat angles C4'-P-C4' energy: -77.456 flat angles P-C4'-P energy: -33.883 tors. eta vs tors. theta energy: -72.385 Dist. restrs. and SS energy: 9.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1358.095200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.095200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.573104 (E_RNA) where: Base-Base interactions energy: -986.961 where: short stacking energy: -402.195 Base-Backbone interact. energy: -0.772 local terms energy: -370.840970 where: bonds (distance) C4'-P energy: -64.227 bonds (distance) P-C4' energy: -68.172 flat angles C4'-P-C4' energy: -88.503 flat angles P-C4'-P energy: -48.252 tors. eta vs tors. theta energy: -101.687 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1315.383288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.383288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.110530 (E_RNA) where: Base-Base interactions energy: -926.471 where: short stacking energy: -394.714 Base-Backbone interact. energy: -1.685 local terms energy: -390.953969 where: bonds (distance) C4'-P energy: -74.874 bonds (distance) P-C4' energy: -79.476 flat angles C4'-P-C4' energy: -84.295 flat angles P-C4'-P energy: -47.921 tors. eta vs tors. theta energy: -104.387 Dist. restrs. and SS energy: 3.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -1283.486439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.486439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.625419 (E_RNA) where: Base-Base interactions energy: -905.344 where: short stacking energy: -369.534 Base-Backbone interact. energy: -3.519 local terms energy: -376.762663 where: bonds (distance) C4'-P energy: -73.472 bonds (distance) P-C4' energy: -76.376 flat angles C4'-P-C4' energy: -72.276 flat angles P-C4'-P energy: -54.052 tors. eta vs tors. theta energy: -100.586 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -1211.698877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.698877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.680206 (E_RNA) where: Base-Base interactions energy: -863.651 where: short stacking energy: -355.923 Base-Backbone interact. energy: -2.159 local terms energy: -355.870594 where: bonds (distance) C4'-P energy: -62.973 bonds (distance) P-C4' energy: -69.968 flat angles C4'-P-C4' energy: -77.391 flat angles P-C4'-P energy: -52.989 tors. eta vs tors. theta energy: -92.548 Dist. restrs. and SS energy: 9.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -1206.397452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.397452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.617933 (E_RNA) where: Base-Base interactions energy: -831.947 where: short stacking energy: -353.698 Base-Backbone interact. energy: -1.257 local terms energy: -375.413577 where: bonds (distance) C4'-P energy: -76.650 bonds (distance) P-C4' energy: -63.221 flat angles C4'-P-C4' energy: -89.363 flat angles P-C4'-P energy: -48.119 tors. eta vs tors. theta energy: -98.060 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -1137.007819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.007819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.712820 (E_RNA) where: Base-Base interactions energy: -813.900 where: short stacking energy: -322.552 Base-Backbone interact. energy: -2.454 local terms energy: -323.358242 where: bonds (distance) C4'-P energy: -57.398 bonds (distance) P-C4' energy: -70.125 flat angles C4'-P-C4' energy: -57.374 flat angles P-C4'-P energy: -52.060 tors. eta vs tors. theta energy: -86.400 Dist. restrs. and SS energy: 2.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -1125.741497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.741497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.065444 (E_RNA) where: Base-Base interactions energy: -819.964 where: short stacking energy: -312.056 Base-Backbone interact. energy: -1.279 local terms energy: -309.822448 where: bonds (distance) C4'-P energy: -64.167 bonds (distance) P-C4' energy: -57.709 flat angles C4'-P-C4' energy: -69.292 flat angles P-C4'-P energy: -35.260 tors. eta vs tors. theta energy: -83.394 Dist. restrs. and SS energy: 5.324 (S_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: 374 Temperature: 1.250000 Total energy: -1041.882873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.882873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.633375 (E_RNA) where: Base-Base interactions energy: -714.270 where: short stacking energy: -314.242 Base-Backbone interact. energy: -0.459 local terms energy: -331.904409 where: bonds (distance) C4'-P energy: -69.619 bonds (distance) P-C4' energy: -57.641 flat angles C4'-P-C4' energy: -73.700 flat angles P-C4'-P energy: -49.071 tors. eta vs tors. theta energy: -81.874 Dist. restrs. and SS energy: 4.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -975.341482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.341482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.708673 (E_RNA) where: Base-Base interactions energy: -701.555 where: short stacking energy: -281.550 Base-Backbone interact. energy: -1.394 local terms energy: -278.759748 where: bonds (distance) C4'-P energy: -41.411 bonds (distance) P-C4' energy: -67.469 flat angles C4'-P-C4' energy: -61.366 flat angles P-C4'-P energy: -36.730 tors. eta vs tors. theta energy: -71.784 Dist. restrs. and SS energy: 6.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -961.538719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.538719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.669282 (E_RNA) where: Base-Base interactions energy: -670.952 where: short stacking energy: -269.032 Base-Backbone interact. energy: 6.201 local terms energy: -301.917696 where: bonds (distance) C4'-P energy: -58.004 bonds (distance) P-C4' energy: -61.115 flat angles C4'-P-C4' energy: -68.726 flat angles P-C4'-P energy: -47.509 tors. eta vs tors. theta energy: -66.563 Dist. restrs. and SS energy: 5.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1382.280980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.280980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.608202 (E_RNA) where: Base-Base interactions energy: -979.854 where: short stacking energy: -405.648 Base-Backbone interact. energy: 0.002 local terms energy: -402.756027 where: bonds (distance) C4'-P energy: -76.696 bonds (distance) P-C4' energy: -77.096 flat angles C4'-P-C4' energy: -87.908 flat angles P-C4'-P energy: -56.800 tors. eta vs tors. theta energy: -104.256 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1332.908120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.908120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.304200 (E_RNA) where: Base-Base interactions energy: -951.835 where: short stacking energy: -390.942 Base-Backbone interact. energy: -2.367 local terms energy: -381.102343 where: bonds (distance) C4'-P energy: -71.795 bonds (distance) P-C4' energy: -71.803 flat angles C4'-P-C4' energy: -81.330 flat angles P-C4'-P energy: -51.550 tors. eta vs tors. theta energy: -104.625 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -1294.408168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.408168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.470469 (E_RNA) where: Base-Base interactions energy: -919.405 where: short stacking energy: -364.949 Base-Backbone interact. energy: -1.236 local terms energy: -375.829459 where: bonds (distance) C4'-P energy: -63.587 bonds (distance) P-C4' energy: -80.027 flat angles C4'-P-C4' energy: -74.768 flat angles P-C4'-P energy: -66.166 tors. eta vs tors. theta energy: -91.281 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -1248.762475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.762475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.177997 (E_RNA) where: Base-Base interactions energy: -878.319 where: short stacking energy: -363.634 Base-Backbone interact. energy: -2.419 local terms energy: -378.440011 where: bonds (distance) C4'-P energy: -79.205 bonds (distance) P-C4' energy: -73.494 flat angles C4'-P-C4' energy: -75.739 flat angles P-C4'-P energy: -52.911 tors. eta vs tors. theta energy: -97.091 Dist. restrs. and SS energy: 10.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -1181.016276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.016276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.413942 (E_RNA) where: Base-Base interactions energy: -838.569 where: short stacking energy: -344.656 Base-Backbone interact. energy: -1.817 local terms energy: -344.027769 where: bonds (distance) C4'-P energy: -59.986 bonds (distance) P-C4' energy: -63.923 flat angles C4'-P-C4' energy: -71.705 flat angles P-C4'-P energy: -47.477 tors. eta vs tors. theta energy: -100.936 Dist. restrs. and SS energy: 3.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -1168.017527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.017527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.795672 (E_RNA) where: Base-Base interactions energy: -829.276 where: short stacking energy: -338.756 Base-Backbone interact. energy: -1.453 local terms energy: -339.067212 where: bonds (distance) C4'-P energy: -69.619 bonds (distance) P-C4' energy: -54.254 flat angles C4'-P-C4' energy: -82.108 flat angles P-C4'-P energy: -45.002 tors. eta vs tors. theta energy: -88.085 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -1141.527975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.527975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.014219 (E_RNA) where: Base-Base interactions energy: -827.641 where: short stacking energy: -344.251 Base-Backbone interact. energy: -0.107 local terms energy: -318.265838 where: bonds (distance) C4'-P energy: -48.694 bonds (distance) P-C4' energy: -62.459 flat angles C4'-P-C4' energy: -72.647 flat angles P-C4'-P energy: -43.669 tors. eta vs tors. theta energy: -90.797 Dist. restrs. and SS energy: 4.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -1052.984300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.984300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.043227 (E_RNA) where: Base-Base interactions energy: -744.301 where: short stacking energy: -304.203 Base-Backbone interact. energy: -0.472 local terms energy: -310.270857 where: bonds (distance) C4'-P energy: -60.568 bonds (distance) P-C4' energy: -66.589 flat angles C4'-P-C4' energy: -66.261 flat angles P-C4'-P energy: -49.380 tors. eta vs tors. theta energy: -67.473 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -1019.695758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.695758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.941893 (E_RNA) where: Base-Base interactions energy: -713.704 where: short stacking energy: -283.663 Base-Backbone interact. energy: -0.574 local terms energy: -310.663473 where: bonds (distance) C4'-P energy: -72.204 bonds (distance) P-C4' energy: -45.046 flat angles C4'-P-C4' energy: -68.249 flat angles P-C4'-P energy: -45.178 tors. eta vs tors. theta energy: -79.985 Dist. restrs. and SS energy: 5.246 (S_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: 375 Temperature: 1.350000 Total energy: -935.445656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.445656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.315377 (E_RNA) where: Base-Base interactions energy: -648.405 where: short stacking energy: -245.842 Base-Backbone interact. energy: 1.725 local terms energy: -291.636009 where: bonds (distance) C4'-P energy: -47.497 bonds (distance) P-C4' energy: -64.116 flat angles C4'-P-C4' energy: -67.871 flat angles P-C4'-P energy: -50.339 tors. eta vs tors. theta energy: -61.813 Dist. restrs. and SS energy: 2.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1364.064861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.064861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.133550 (E_RNA) where: Base-Base interactions energy: -963.298 where: short stacking energy: -395.187 Base-Backbone interact. energy: -1.863 local terms energy: -400.972646 where: bonds (distance) C4'-P energy: -70.858 bonds (distance) P-C4' energy: -77.194 flat angles C4'-P-C4' energy: -87.738 flat angles P-C4'-P energy: -55.369 tors. eta vs tors. theta energy: -109.814 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1362.285012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.285012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.509588 (E_RNA) where: Base-Base interactions energy: -974.272 where: short stacking energy: -393.002 Base-Backbone interact. energy: -1.980 local terms energy: -387.257243 where: bonds (distance) C4'-P energy: -68.905 bonds (distance) P-C4' energy: -73.365 flat angles C4'-P-C4' energy: -79.971 flat angles P-C4'-P energy: -57.315 tors. eta vs tors. theta energy: -107.701 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -1301.968829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.968829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.188484 (E_RNA) where: Base-Base interactions energy: -912.210 where: short stacking energy: -364.934 Base-Backbone interact. energy: -1.914 local terms energy: -389.063807 where: bonds (distance) C4'-P energy: -75.083 bonds (distance) P-C4' energy: -69.580 flat angles C4'-P-C4' energy: -80.173 flat angles P-C4'-P energy: -58.851 tors. eta vs tors. theta energy: -105.377 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -1243.500386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.500386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.901787 (E_RNA) where: Base-Base interactions energy: -881.948 where: short stacking energy: -370.228 Base-Backbone interact. energy: -1.196 local terms energy: -371.758217 where: bonds (distance) C4'-P energy: -67.294 bonds (distance) P-C4' energy: -64.671 flat angles C4'-P-C4' energy: -76.461 flat angles P-C4'-P energy: -54.727 tors. eta vs tors. theta energy: -108.606 Dist. restrs. and SS energy: 11.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -1154.160420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.160420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.313042 (E_RNA) where: Base-Base interactions energy: -808.536 where: short stacking energy: -333.875 Base-Backbone interact. energy: -1.575 local terms energy: -350.202092 where: bonds (distance) C4'-P energy: -68.813 bonds (distance) P-C4' energy: -78.907 flat angles C4'-P-C4' energy: -71.323 flat angles P-C4'-P energy: -47.790 tors. eta vs tors. theta energy: -83.370 Dist. restrs. and SS energy: 6.153 (S_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: 376 Temperature: 1.150000 Total energy: -1114.090023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.090023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.961667 (E_RNA) where: Base-Base interactions energy: -790.871 where: short stacking energy: -321.890 Base-Backbone interact. energy: 0.469 local terms energy: -327.560034 where: bonds (distance) C4'-P energy: -56.323 bonds (distance) P-C4' energy: -69.655 flat angles C4'-P-C4' energy: -72.100 flat angles P-C4'-P energy: -39.234 tors. eta vs tors. theta energy: -90.249 Dist. restrs. and SS energy: 3.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -1107.034502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.034502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.735764 (E_RNA) where: Base-Base interactions energy: -800.931 where: short stacking energy: -314.476 Base-Backbone interact. energy: 2.541 local terms energy: -312.345766 where: bonds (distance) C4'-P energy: -62.198 bonds (distance) P-C4' energy: -55.870 flat angles C4'-P-C4' energy: -64.500 flat angles P-C4'-P energy: -48.042 tors. eta vs tors. theta energy: -81.737 Dist. restrs. and SS energy: 3.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -1070.911392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.911392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.559180 (E_RNA) where: Base-Base interactions energy: -760.130 where: short stacking energy: -288.975 Base-Backbone interact. energy: -1.427 local terms energy: -311.002365 where: bonds (distance) C4'-P energy: -59.712 bonds (distance) P-C4' energy: -58.195 flat angles C4'-P-C4' energy: -76.698 flat angles P-C4'-P energy: -36.505 tors. eta vs tors. theta energy: -79.892 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -978.727781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.727781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.296273 (E_RNA) where: Base-Base interactions energy: -711.270 where: short stacking energy: -278.790 Base-Backbone interact. energy: -1.613 local terms energy: -272.413643 where: bonds (distance) C4'-P energy: -50.467 bonds (distance) P-C4' energy: -56.561 flat angles C4'-P-C4' energy: -69.061 flat angles P-C4'-P energy: -30.950 tors. eta vs tors. theta energy: -65.374 Dist. restrs. and SS energy: 6.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -931.898327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.898327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.210300 (E_RNA) where: Base-Base interactions energy: -645.174 where: short stacking energy: -260.221 Base-Backbone interact. energy: -1.747 local terms energy: -289.289414 where: bonds (distance) C4'-P energy: -55.516 bonds (distance) P-C4' energy: -61.912 flat angles C4'-P-C4' energy: -71.716 flat angles P-C4'-P energy: -35.134 tors. eta vs tors. theta energy: -65.011 Dist. restrs. and SS energy: 4.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1341.028684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.028684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.737894 (E_RNA) where: Base-Base interactions energy: -955.409 where: short stacking energy: -398.576 Base-Backbone interact. energy: -0.150 local terms energy: -388.179075 where: bonds (distance) C4'-P energy: -64.973 bonds (distance) P-C4' energy: -77.114 flat angles C4'-P-C4' energy: -86.539 flat angles P-C4'-P energy: -44.566 tors. eta vs tors. theta energy: -114.988 Dist. restrs. and SS energy: 2.709 (S_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: 377 Temperature: 0.950000 Total energy: -1352.863732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.863732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.253299 (E_RNA) where: Base-Base interactions energy: -963.489 where: short stacking energy: -399.340 Base-Backbone interact. energy: 0.154 local terms energy: -390.917527 where: bonds (distance) C4'-P energy: -72.147 bonds (distance) P-C4' energy: -79.012 flat angles C4'-P-C4' energy: -89.507 flat angles P-C4'-P energy: -51.034 tors. eta vs tors. theta energy: -99.218 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -1300.734581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.734581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.762132 (E_RNA) where: Base-Base interactions energy: -922.070 where: short stacking energy: -382.423 Base-Backbone interact. energy: -3.986 local terms energy: -375.705745 where: bonds (distance) C4'-P energy: -74.501 bonds (distance) P-C4' energy: -72.807 flat angles C4'-P-C4' energy: -75.865 flat angles P-C4'-P energy: -50.275 tors. eta vs tors. theta energy: -102.257 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -1237.248075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.248075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.359152 (E_RNA) where: Base-Base interactions energy: -885.014 where: short stacking energy: -366.367 Base-Backbone interact. energy: -1.498 local terms energy: -361.847208 where: bonds (distance) C4'-P energy: -61.898 bonds (distance) P-C4' energy: -67.285 flat angles C4'-P-C4' energy: -75.479 flat angles P-C4'-P energy: -56.500 tors. eta vs tors. theta energy: -100.685 Dist. restrs. and SS energy: 11.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -1170.346614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.346614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.727310 (E_RNA) where: Base-Base interactions energy: -825.015 where: short stacking energy: -339.138 Base-Backbone interact. energy: -3.187 local terms energy: -343.525602 where: bonds (distance) C4'-P energy: -70.207 bonds (distance) P-C4' energy: -61.275 flat angles C4'-P-C4' energy: -80.482 flat angles P-C4'-P energy: -43.097 tors. eta vs tors. theta energy: -88.465 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -1120.072828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.072828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.819274 (E_RNA) where: Base-Base interactions energy: -799.710 where: short stacking energy: -346.020 Base-Backbone interact. energy: -1.625 local terms energy: -326.483974 where: bonds (distance) C4'-P energy: -61.063 bonds (distance) P-C4' energy: -71.483 flat angles C4'-P-C4' energy: -71.373 flat angles P-C4'-P energy: -35.946 tors. eta vs tors. theta energy: -86.619 Dist. restrs. and SS energy: 7.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -1107.718106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.718106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.059143 (E_RNA) where: Base-Base interactions energy: -788.545 where: short stacking energy: -330.631 Base-Backbone interact. energy: -0.467 local terms energy: -321.047714 where: bonds (distance) C4'-P energy: -56.256 bonds (distance) P-C4' energy: -59.327 flat angles C4'-P-C4' energy: -71.621 flat angles P-C4'-P energy: -46.466 tors. eta vs tors. theta energy: -87.378 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -1051.657577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.657577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.388975 (E_RNA) where: Base-Base interactions energy: -756.203 where: short stacking energy: -293.995 Base-Backbone interact. energy: -1.092 local terms energy: -295.094178 where: bonds (distance) C4'-P energy: -68.591 bonds (distance) P-C4' energy: -42.293 flat angles C4'-P-C4' energy: -70.776 flat angles P-C4'-P energy: -40.810 tors. eta vs tors. theta energy: -72.623 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -996.774158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.774158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.170565 (E_RNA) where: Base-Base interactions energy: -700.686 where: short stacking energy: -285.776 Base-Backbone interact. energy: -1.727 local terms energy: -296.758288 where: bonds (distance) C4'-P energy: -58.191 bonds (distance) P-C4' energy: -62.761 flat angles C4'-P-C4' energy: -67.376 flat angles P-C4'-P energy: -38.919 tors. eta vs tors. theta energy: -69.510 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -928.597357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.597357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.930978 (E_RNA) where: Base-Base interactions energy: -655.421 where: short stacking energy: -255.648 Base-Backbone interact. energy: -1.542 local terms energy: -277.967719 where: bonds (distance) C4'-P energy: -46.391 bonds (distance) P-C4' energy: -52.124 flat angles C4'-P-C4' energy: -73.145 flat angles P-C4'-P energy: -43.274 tors. eta vs tors. theta energy: -63.034 Dist. restrs. and SS energy: 6.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1353.448891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.448891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.010625 (E_RNA) where: Base-Base interactions energy: -965.886 where: short stacking energy: -388.239 Base-Backbone interact. energy: -0.954 local terms energy: -389.170394 where: bonds (distance) C4'-P energy: -68.846 bonds (distance) P-C4' energy: -75.174 flat angles C4'-P-C4' energy: -88.178 flat angles P-C4'-P energy: -48.738 tors. eta vs tors. theta energy: -108.235 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1347.636490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.636490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.695732 (E_RNA) where: Base-Base interactions energy: -959.450 where: short stacking energy: -401.926 Base-Backbone interact. energy: -1.792 local terms energy: -387.454343 where: bonds (distance) C4'-P energy: -73.122 bonds (distance) P-C4' energy: -75.902 flat angles C4'-P-C4' energy: -81.617 flat angles P-C4'-P energy: -51.764 tors. eta vs tors. theta energy: -105.049 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -1315.904507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.904507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.217676 (E_RNA) where: Base-Base interactions energy: -940.484 where: short stacking energy: -388.188 Base-Backbone interact. energy: -2.984 local terms energy: -373.749948 where: bonds (distance) C4'-P energy: -61.947 bonds (distance) P-C4' energy: -65.549 flat angles C4'-P-C4' energy: -88.560 flat angles P-C4'-P energy: -48.717 tors. eta vs tors. theta energy: -108.977 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -1226.373567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.373567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.791741 (E_RNA) where: Base-Base interactions energy: -879.808 where: short stacking energy: -345.562 Base-Backbone interact. energy: -1.598 local terms energy: -357.385962 where: bonds (distance) C4'-P energy: -69.148 bonds (distance) P-C4' energy: -74.590 flat angles C4'-P-C4' energy: -70.517 flat angles P-C4'-P energy: -49.843 tors. eta vs tors. theta energy: -93.288 Dist. restrs. and SS energy: 12.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -1191.356668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.356668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.480591 (E_RNA) where: Base-Base interactions energy: -847.343 where: short stacking energy: -357.515 Base-Backbone interact. energy: 0.237 local terms energy: -350.374409 where: bonds (distance) C4'-P energy: -50.537 bonds (distance) P-C4' energy: -76.012 flat angles C4'-P-C4' energy: -79.418 flat angles P-C4'-P energy: -47.580 tors. eta vs tors. theta energy: -96.828 Dist. restrs. and SS energy: 6.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -1146.562023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.562023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.684698 (E_RNA) where: Base-Base interactions energy: -797.647 where: short stacking energy: -333.425 Base-Backbone interact. energy: -0.490 local terms energy: -349.547512 where: bonds (distance) C4'-P energy: -66.910 bonds (distance) P-C4' energy: -78.354 flat angles C4'-P-C4' energy: -75.341 flat angles P-C4'-P energy: -41.131 tors. eta vs tors. theta energy: -87.812 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -1067.785568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.785568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.029148 (E_RNA) where: Base-Base interactions energy: -763.714 where: short stacking energy: -303.897 Base-Backbone interact. energy: 0.280 local terms energy: -306.595271 where: bonds (distance) C4'-P energy: -58.187 bonds (distance) P-C4' energy: -64.633 flat angles C4'-P-C4' energy: -68.778 flat angles P-C4'-P energy: -39.946 tors. eta vs tors. theta energy: -75.052 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -1065.371293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.371293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.119442 (E_RNA) where: Base-Base interactions energy: -754.711 where: short stacking energy: -311.382 Base-Backbone interact. energy: -0.173 local terms energy: -312.236059 where: bonds (distance) C4'-P energy: -60.771 bonds (distance) P-C4' energy: -61.948 flat angles C4'-P-C4' energy: -80.977 flat angles P-C4'-P energy: -37.252 tors. eta vs tors. theta energy: -71.288 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -984.534294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.534294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.295939 (E_RNA) where: Base-Base interactions energy: -697.177 where: short stacking energy: -275.622 Base-Backbone interact. energy: 0.700 local terms energy: -289.818908 where: bonds (distance) C4'-P energy: -57.493 bonds (distance) P-C4' energy: -53.732 flat angles C4'-P-C4' energy: -70.938 flat angles P-C4'-P energy: -43.132 tors. eta vs tors. theta energy: -64.525 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -965.807975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.807975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.919530 (E_RNA) where: Base-Base interactions energy: -685.861 where: short stacking energy: -284.748 Base-Backbone interact. energy: -1.156 local terms energy: -280.901739 where: bonds (distance) C4'-P energy: -55.566 bonds (distance) P-C4' energy: -61.037 flat angles C4'-P-C4' energy: -60.280 flat angles P-C4'-P energy: -32.810 tors. eta vs tors. theta energy: -71.208 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1348.394100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.394100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.101525 (E_RNA) where: Base-Base interactions energy: -971.529 where: short stacking energy: -383.137 Base-Backbone interact. energy: -1.226 local terms energy: -378.346287 where: bonds (distance) C4'-P energy: -66.482 bonds (distance) P-C4' energy: -78.064 flat angles C4'-P-C4' energy: -81.086 flat angles P-C4'-P energy: -58.852 tors. eta vs tors. theta energy: -93.862 Dist. restrs. and SS energy: 2.707 (S_DIST_RNA) chem. 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: -1337.296943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.296943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.785769 (E_RNA) where: Base-Base interactions energy: -953.563 where: short stacking energy: -386.022 Base-Backbone interact. energy: -2.197 local terms energy: -383.025566 where: bonds (distance) C4'-P energy: -77.301 bonds (distance) P-C4' energy: -70.531 flat angles C4'-P-C4' energy: -79.616 flat angles P-C4'-P energy: -48.777 tors. eta vs tors. theta energy: -106.800 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -1344.060915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.060915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.039691 (E_RNA) where: Base-Base interactions energy: -978.959 where: short stacking energy: -397.697 Base-Backbone interact. energy: -0.943 local terms energy: -365.138420 where: bonds (distance) C4'-P energy: -56.947 bonds (distance) P-C4' energy: -67.587 flat angles C4'-P-C4' energy: -86.299 flat angles P-C4'-P energy: -52.965 tors. eta vs tors. theta energy: -101.340 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -1234.977317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.977317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.641499 (E_RNA) where: Base-Base interactions energy: -863.811 where: short stacking energy: -365.239 Base-Backbone interact. energy: 0.794 local terms energy: -377.624415 where: bonds (distance) C4'-P energy: -73.842 bonds (distance) P-C4' energy: -63.524 flat angles C4'-P-C4' energy: -79.493 flat angles P-C4'-P energy: -59.248 tors. eta vs tors. theta energy: -101.517 Dist. restrs. and SS energy: 5.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -1170.531914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.531914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.035884 (E_RNA) where: Base-Base interactions energy: -832.333 where: short stacking energy: -324.195 Base-Backbone interact. energy: 0.493 local terms energy: -345.195280 where: bonds (distance) C4'-P energy: -61.038 bonds (distance) P-C4' energy: -70.320 flat angles C4'-P-C4' energy: -72.756 flat angles P-C4'-P energy: -51.281 tors. eta vs tors. theta energy: -89.801 Dist. restrs. and SS energy: 6.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -1140.005908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.005908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.611626 (E_RNA) where: Base-Base interactions energy: -810.084 where: short stacking energy: -331.946 Base-Backbone interact. energy: -0.208 local terms energy: -333.319299 where: bonds (distance) C4'-P energy: -61.640 bonds (distance) P-C4' energy: -64.553 flat angles C4'-P-C4' energy: -77.777 flat angles P-C4'-P energy: -47.335 tors. eta vs tors. theta energy: -82.014 Dist. restrs. and SS energy: 3.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -1091.929898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.929898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.664616 (E_RNA) where: Base-Base interactions energy: -787.148 where: short stacking energy: -314.646 Base-Backbone interact. energy: -0.646 local terms energy: -305.870557 where: bonds (distance) C4'-P energy: -53.887 bonds (distance) P-C4' energy: -66.743 flat angles C4'-P-C4' energy: -73.249 flat angles P-C4'-P energy: -43.680 tors. eta vs tors. theta energy: -68.311 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -1044.305738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.305738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.188058 (E_RNA) where: Base-Base interactions energy: -708.182 where: short stacking energy: -301.401 Base-Backbone interact. energy: -0.064 local terms energy: -339.941990 where: bonds (distance) C4'-P energy: -54.507 bonds (distance) P-C4' energy: -79.292 flat angles C4'-P-C4' energy: -79.144 flat angles P-C4'-P energy: -40.946 tors. eta vs tors. theta energy: -86.054 Dist. restrs. and SS energy: 3.882 (S_DIST_RNA) chem. 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: -1019.260772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.260772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.289536 (E_RNA) where: Base-Base interactions energy: -746.552 where: short stacking energy: -306.430 Base-Backbone interact. energy: -1.141 local terms energy: -277.596887 where: bonds (distance) C4'-P energy: -63.443 bonds (distance) P-C4' energy: -59.875 flat angles C4'-P-C4' energy: -66.960 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -67.074 Dist. restrs. and SS energy: 6.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -935.955103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.955103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.726721 (E_RNA) where: Base-Base interactions energy: -654.763 where: short stacking energy: -265.596 Base-Backbone interact. energy: 0.656 local terms energy: -289.619803 where: bonds (distance) C4'-P energy: -61.388 bonds (distance) P-C4' energy: -60.617 flat angles C4'-P-C4' energy: -58.603 flat angles P-C4'-P energy: -52.328 tors. eta vs tors. theta energy: -56.684 Dist. restrs. and SS energy: 7.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1362.917698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.917698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.248216 (E_RNA) where: Base-Base interactions energy: -974.052 where: short stacking energy: -406.427 Base-Backbone interact. energy: -2.554 local terms energy: -389.642342 where: bonds (distance) C4'-P energy: -66.689 bonds (distance) P-C4' energy: -75.780 flat angles C4'-P-C4' energy: -87.828 flat angles P-C4'-P energy: -46.221 tors. eta vs tors. theta energy: -113.124 Dist. restrs. and SS energy: 3.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1336.006696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.006696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.905320 (E_RNA) where: Base-Base interactions energy: -949.961 where: short stacking energy: -378.673 Base-Backbone interact. energy: 0.621 local terms energy: -388.565966 where: bonds (distance) C4'-P energy: -73.830 bonds (distance) P-C4' energy: -68.319 flat angles C4'-P-C4' energy: -86.133 flat angles P-C4'-P energy: -54.988 tors. eta vs tors. theta energy: -105.296 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -1321.145060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.145060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.018173 (E_RNA) where: Base-Base interactions energy: -939.790 where: short stacking energy: -386.435 Base-Backbone interact. energy: -1.553 local terms energy: -380.675222 where: bonds (distance) C4'-P energy: -63.103 bonds (distance) P-C4' energy: -72.519 flat angles C4'-P-C4' energy: -81.716 flat angles P-C4'-P energy: -59.707 tors. eta vs tors. theta energy: -103.631 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -1240.051254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.051254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.088216 (E_RNA) where: Base-Base interactions energy: -871.042 where: short stacking energy: -367.857 Base-Backbone interact. energy: -0.991 local terms energy: -374.055500 where: bonds (distance) C4'-P energy: -71.145 bonds (distance) P-C4' energy: -66.284 flat angles C4'-P-C4' energy: -76.979 flat angles P-C4'-P energy: -53.811 tors. eta vs tors. theta energy: -105.837 Dist. restrs. and SS energy: 6.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -1185.357324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.357324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.426479 (E_RNA) where: Base-Base interactions energy: -809.786 where: short stacking energy: -346.567 Base-Backbone interact. energy: -1.052 local terms energy: -375.587992 where: bonds (distance) C4'-P energy: -65.130 bonds (distance) P-C4' energy: -76.759 flat angles C4'-P-C4' energy: -81.667 flat angles P-C4'-P energy: -52.233 tors. eta vs tors. theta energy: -99.799 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -1123.904445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.904445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.270199 (E_RNA) where: Base-Base interactions energy: -793.630 where: short stacking energy: -330.779 Base-Backbone interact. energy: 0.330 local terms energy: -337.970781 where: bonds (distance) C4'-P energy: -63.185 bonds (distance) P-C4' energy: -71.193 flat angles C4'-P-C4' energy: -75.147 flat angles P-C4'-P energy: -48.610 tors. eta vs tors. theta energy: -79.836 Dist. restrs. and SS energy: 7.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -1101.811730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.811730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.333418 (E_RNA) where: Base-Base interactions energy: -805.320 where: short stacking energy: -324.901 Base-Backbone interact. energy: 0.172 local terms energy: -298.185542 where: bonds (distance) C4'-P energy: -65.841 bonds (distance) P-C4' energy: -60.267 flat angles C4'-P-C4' energy: -73.187 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -72.913 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -1022.249838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.249838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.317854 (E_RNA) where: Base-Base interactions energy: -736.129 where: short stacking energy: -293.226 Base-Backbone interact. energy: 2.043 local terms energy: -291.232055 where: bonds (distance) C4'-P energy: -56.608 bonds (distance) P-C4' energy: -51.480 flat angles C4'-P-C4' energy: -62.059 flat angles P-C4'-P energy: -45.702 tors. eta vs tors. theta energy: -75.383 Dist. restrs. and SS energy: 3.068 (S_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: 380 Temperature: 1.300000 Total energy: -997.391389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.391389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.829790 (E_RNA) where: Base-Base interactions energy: -733.104 where: short stacking energy: -294.808 Base-Backbone interact. energy: -0.520 local terms energy: -272.205188 where: bonds (distance) C4'-P energy: -57.233 bonds (distance) P-C4' energy: -49.690 flat angles C4'-P-C4' energy: -59.131 flat angles P-C4'-P energy: -45.922 tors. eta vs tors. theta energy: -60.228 Dist. restrs. and SS energy: 8.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -955.128836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.128836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.304054 (E_RNA) where: Base-Base interactions energy: -709.758 where: short stacking energy: -297.440 Base-Backbone interact. energy: 1.045 local terms energy: -248.591436 where: bonds (distance) C4'-P energy: -43.501 bonds (distance) P-C4' energy: -43.954 flat angles C4'-P-C4' energy: -69.560 flat angles P-C4'-P energy: -31.814 tors. eta vs tors. theta energy: -59.762 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1381.190380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.190380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.151309 (E_RNA) where: Base-Base interactions energy: -974.121 where: short stacking energy: -402.638 Base-Backbone interact. energy: -0.720 local terms energy: -410.310415 where: bonds (distance) C4'-P energy: -77.182 bonds (distance) P-C4' energy: -72.132 flat angles C4'-P-C4' energy: -89.623 flat angles P-C4'-P energy: -61.569 tors. eta vs tors. theta energy: -109.804 Dist. restrs. and SS energy: 3.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -1356.325389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.325389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.124986 (E_RNA) where: Base-Base interactions energy: -962.917 where: short stacking energy: -407.147 Base-Backbone interact. energy: -1.117 local terms energy: -393.090259 where: bonds (distance) C4'-P energy: -69.632 bonds (distance) P-C4' energy: -69.389 flat angles C4'-P-C4' energy: -85.033 flat angles P-C4'-P energy: -55.784 tors. eta vs tors. theta energy: -113.251 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -1307.538861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.538861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.692130 (E_RNA) where: Base-Base interactions energy: -920.338 where: short stacking energy: -372.964 Base-Backbone interact. energy: -1.835 local terms energy: -387.518845 where: bonds (distance) C4'-P energy: -84.184 bonds (distance) P-C4' energy: -81.401 flat angles C4'-P-C4' energy: -67.916 flat angles P-C4'-P energy: -44.908 tors. eta vs tors. theta energy: -109.110 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -1232.513050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.513050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.566177 (E_RNA) where: Base-Base interactions energy: -856.498 where: short stacking energy: -356.121 Base-Backbone interact. energy: -0.003 local terms energy: -382.064924 where: bonds (distance) C4'-P energy: -67.971 bonds (distance) P-C4' energy: -76.730 flat angles C4'-P-C4' energy: -80.115 flat angles P-C4'-P energy: -58.185 tors. eta vs tors. theta energy: -99.064 Dist. restrs. and SS energy: 6.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -1182.945071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.945071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.049121 (E_RNA) where: Base-Base interactions energy: -844.739 where: short stacking energy: -334.368 Base-Backbone interact. energy: -3.127 local terms energy: -337.182432 where: bonds (distance) C4'-P energy: -62.686 bonds (distance) P-C4' energy: -69.840 flat angles C4'-P-C4' energy: -68.747 flat angles P-C4'-P energy: -40.258 tors. eta vs tors. theta energy: -95.652 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -1140.372697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.372697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.078563 (E_RNA) where: Base-Base interactions energy: -809.316 where: short stacking energy: -319.565 Base-Backbone interact. energy: -2.311 local terms energy: -330.451228 where: bonds (distance) C4'-P energy: -62.825 bonds (distance) P-C4' energy: -71.241 flat angles C4'-P-C4' energy: -69.683 flat angles P-C4'-P energy: -48.861 tors. eta vs tors. theta energy: -77.841 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -1092.388252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.388252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.225411 (E_RNA) where: Base-Base interactions energy: -774.437 where: short stacking energy: -329.735 Base-Backbone interact. energy: -0.830 local terms energy: -328.958244 where: bonds (distance) C4'-P energy: -62.965 bonds (distance) P-C4' energy: -68.951 flat angles C4'-P-C4' energy: -61.538 flat angles P-C4'-P energy: -53.311 tors. eta vs tors. theta energy: -82.194 Dist. restrs. and SS energy: 11.837 (S_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: 381 Temperature: 1.250000 Total energy: -1046.656592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.656592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.031688 (E_RNA) where: Base-Base interactions energy: -752.724 where: short stacking energy: -302.060 Base-Backbone interact. energy: 2.609 local terms energy: -298.916748 where: bonds (distance) C4'-P energy: -57.743 bonds (distance) P-C4' energy: -62.889 flat angles C4'-P-C4' energy: -70.170 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -80.190 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -1013.691155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.691155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.092418 (E_RNA) where: Base-Base interactions energy: -722.092 where: short stacking energy: -289.022 Base-Backbone interact. energy: -2.203 local terms energy: -299.797016 where: bonds (distance) C4'-P energy: -63.866 bonds (distance) P-C4' energy: -59.629 flat angles C4'-P-C4' energy: -69.825 flat angles P-C4'-P energy: -40.125 tors. eta vs tors. theta energy: -66.353 Dist. restrs. and SS energy: 10.401 (S_DIST_RNA) chem. 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: -923.430984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.430984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.981598 (E_RNA) where: Base-Base interactions energy: -670.228 where: short stacking energy: -274.963 Base-Backbone interact. energy: 1.963 local terms energy: -262.716925 where: bonds (distance) C4'-P energy: -60.255 bonds (distance) P-C4' energy: -52.614 flat angles C4'-P-C4' energy: -60.612 flat angles P-C4'-P energy: -35.219 tors. eta vs tors. theta energy: -54.017 Dist. restrs. and SS energy: 7.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1387.015514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.015514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.663562 (E_RNA) where: Base-Base interactions energy: -982.663 where: short stacking energy: -389.828 Base-Backbone interact. energy: -2.395 local terms energy: -402.605935 where: bonds (distance) C4'-P energy: -77.354 bonds (distance) P-C4' energy: -76.273 flat angles C4'-P-C4' energy: -87.460 flat angles P-C4'-P energy: -50.478 tors. eta vs tors. theta energy: -111.041 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1348.233772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.233772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.482750 (E_RNA) where: Base-Base interactions energy: -965.337 where: short stacking energy: -402.110 Base-Backbone interact. energy: 0.897 local terms energy: -386.043550 where: bonds (distance) C4'-P energy: -72.944 bonds (distance) P-C4' energy: -65.889 flat angles C4'-P-C4' energy: -85.788 flat angles P-C4'-P energy: -47.814 tors. eta vs tors. theta energy: -113.608 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -1295.448178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.448178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.910357 (E_RNA) where: Base-Base interactions energy: -917.350 where: short stacking energy: -360.884 Base-Backbone interact. energy: -2.025 local terms energy: -377.535291 where: bonds (distance) C4'-P energy: -56.861 bonds (distance) P-C4' energy: -80.742 flat angles C4'-P-C4' energy: -81.577 flat angles P-C4'-P energy: -59.232 tors. eta vs tors. theta energy: -99.124 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -1250.937978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.937978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.254703 (E_RNA) where: Base-Base interactions energy: -870.302 where: short stacking energy: -378.200 Base-Backbone interact. energy: -2.021 local terms energy: -383.931290 where: bonds (distance) C4'-P energy: -85.371 bonds (distance) P-C4' energy: -63.419 flat angles C4'-P-C4' energy: -90.183 flat angles P-C4'-P energy: -50.772 tors. eta vs tors. theta energy: -94.187 Dist. restrs. and SS energy: 5.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -1197.650483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.650483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.149128 (E_RNA) where: Base-Base interactions energy: -851.561 where: short stacking energy: -343.925 Base-Backbone interact. energy: 3.039 local terms energy: -351.626718 where: bonds (distance) C4'-P energy: -55.942 bonds (distance) P-C4' energy: -71.610 flat angles C4'-P-C4' energy: -78.318 flat angles P-C4'-P energy: -43.441 tors. eta vs tors. theta energy: -102.315 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -1130.811467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.811467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.578738 (E_RNA) where: Base-Base interactions energy: -800.141 where: short stacking energy: -323.040 Base-Backbone interact. energy: 1.815 local terms energy: -334.253031 where: bonds (distance) C4'-P energy: -60.873 bonds (distance) P-C4' energy: -63.420 flat angles C4'-P-C4' energy: -74.260 flat angles P-C4'-P energy: -54.341 tors. eta vs tors. theta energy: -81.360 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -1073.248320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.248320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.419362 (E_RNA) where: Base-Base interactions energy: -758.382 where: short stacking energy: -308.088 Base-Backbone interact. energy: -2.955 local terms energy: -313.082419 where: bonds (distance) C4'-P energy: -55.747 bonds (distance) P-C4' energy: -59.861 flat angles C4'-P-C4' energy: -66.387 flat angles P-C4'-P energy: -53.648 tors. eta vs tors. theta energy: -77.441 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -1000.448135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.448135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.833129 (E_RNA) where: Base-Base interactions energy: -712.606 where: short stacking energy: -286.395 Base-Backbone interact. energy: 0.195 local terms energy: -293.421931 where: bonds (distance) C4'-P energy: -44.470 bonds (distance) P-C4' energy: -79.493 flat angles C4'-P-C4' energy: -59.995 flat angles P-C4'-P energy: -40.761 tors. eta vs tors. theta energy: -68.704 Dist. restrs. and SS energy: 5.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -1012.632809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.632809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.609001 (E_RNA) where: Base-Base interactions energy: -715.750 where: short stacking energy: -285.398 Base-Backbone interact. energy: -0.529 local terms energy: -298.329483 where: bonds (distance) C4'-P energy: -54.763 bonds (distance) P-C4' energy: -57.557 flat angles C4'-P-C4' energy: -68.961 flat angles P-C4'-P energy: -42.318 tors. eta vs tors. theta energy: -74.731 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -1000.015503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.015503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.252110 (E_RNA) where: Base-Base interactions energy: -721.844 where: short stacking energy: -286.096 Base-Backbone interact. energy: 0.159 local terms energy: -284.567055 where: bonds (distance) C4'-P energy: -55.883 bonds (distance) P-C4' energy: -68.539 flat angles C4'-P-C4' energy: -57.832 flat angles P-C4'-P energy: -32.291 tors. eta vs tors. theta energy: -70.022 Dist. restrs. and SS energy: 6.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1400.847466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.847466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.473310 (E_RNA) where: Base-Base interactions energy: -1004.632 where: short stacking energy: -395.637 Base-Backbone interact. energy: -1.732 local terms energy: -396.108868 where: bonds (distance) C4'-P energy: -79.043 bonds (distance) P-C4' energy: -70.074 flat angles C4'-P-C4' energy: -89.147 flat angles P-C4'-P energy: -51.226 tors. eta vs tors. theta energy: -106.619 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1308.635105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.635105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.911429 (E_RNA) where: Base-Base interactions energy: -924.713 where: short stacking energy: -387.377 Base-Backbone interact. energy: -0.980 local terms energy: -387.218200 where: bonds (distance) C4'-P energy: -72.481 bonds (distance) P-C4' energy: -70.048 flat angles C4'-P-C4' energy: -80.440 flat angles P-C4'-P energy: -54.777 tors. eta vs tors. theta energy: -109.472 Dist. restrs. and SS energy: 4.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -1289.484155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.484155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.179150 (E_RNA) where: Base-Base interactions energy: -912.760 where: short stacking energy: -376.169 Base-Backbone interact. energy: -2.370 local terms energy: -377.049509 where: bonds (distance) C4'-P energy: -75.715 bonds (distance) P-C4' energy: -61.532 flat angles C4'-P-C4' energy: -82.010 flat angles P-C4'-P energy: -57.135 tors. eta vs tors. theta energy: -100.657 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -1215.955027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.955027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.797072 (E_RNA) where: Base-Base interactions energy: -866.101 where: short stacking energy: -350.717 Base-Backbone interact. energy: -0.870 local terms energy: -355.826556 where: bonds (distance) C4'-P energy: -66.885 bonds (distance) P-C4' energy: -69.026 flat angles C4'-P-C4' energy: -78.483 flat angles P-C4'-P energy: -44.864 tors. eta vs tors. theta energy: -96.569 Dist. restrs. and SS energy: 6.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -1185.600366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.600366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.003722 (E_RNA) where: Base-Base interactions energy: -835.457 where: short stacking energy: -331.612 Base-Backbone interact. energy: -2.613 local terms energy: -348.933696 where: bonds (distance) C4'-P energy: -50.448 bonds (distance) P-C4' energy: -72.770 flat angles C4'-P-C4' energy: -79.563 flat angles P-C4'-P energy: -42.497 tors. eta vs tors. theta energy: -103.656 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -1141.222004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.222004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.795173 (E_RNA) where: Base-Base interactions energy: -809.442 where: short stacking energy: -324.008 Base-Backbone interact. energy: 1.551 local terms energy: -335.904695 where: bonds (distance) C4'-P energy: -64.609 bonds (distance) P-C4' energy: -66.883 flat angles C4'-P-C4' energy: -75.704 flat angles P-C4'-P energy: -45.952 tors. eta vs tors. theta energy: -82.757 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -1085.868883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.868883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.302521 (E_RNA) where: Base-Base interactions energy: -773.140 where: short stacking energy: -313.794 Base-Backbone interact. energy: 0.357 local terms energy: -315.520071 where: bonds (distance) C4'-P energy: -54.967 bonds (distance) P-C4' energy: -61.022 flat angles C4'-P-C4' energy: -77.643 flat angles P-C4'-P energy: -40.789 tors. eta vs tors. theta energy: -81.099 Dist. restrs. and SS energy: 2.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -1006.011715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.011715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.646895 (E_RNA) where: Base-Base interactions energy: -708.655 where: short stacking energy: -286.637 Base-Backbone interact. energy: 1.964 local terms energy: -304.955813 where: bonds (distance) C4'-P energy: -61.965 bonds (distance) P-C4' energy: -68.274 flat angles C4'-P-C4' energy: -65.586 flat angles P-C4'-P energy: -42.410 tors. eta vs tors. theta energy: -66.722 Dist. restrs. and SS energy: 5.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -991.977827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.977827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.690767 (E_RNA) where: Base-Base interactions energy: -717.003 where: short stacking energy: -279.011 Base-Backbone interact. energy: -1.085 local terms energy: -277.601989 where: bonds (distance) C4'-P energy: -61.521 bonds (distance) P-C4' energy: -62.612 flat angles C4'-P-C4' energy: -43.383 flat angles P-C4'-P energy: -42.486 tors. eta vs tors. theta energy: -67.600 Dist. restrs. and SS energy: 3.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -942.842519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.842519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.100529 (E_RNA) where: Base-Base interactions energy: -674.853 where: short stacking energy: -267.049 Base-Backbone interact. energy: 8.029 local terms energy: -284.275804 where: bonds (distance) C4'-P energy: -49.011 bonds (distance) P-C4' energy: -66.872 flat angles C4'-P-C4' energy: -64.263 flat angles P-C4'-P energy: -41.828 tors. eta vs tors. theta energy: -62.301 Dist. restrs. and SS energy: 8.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1376.836243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.836243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.227127 (E_RNA) where: Base-Base interactions energy: -986.315 where: short stacking energy: -402.983 Base-Backbone interact. energy: -1.177 local terms energy: -390.734754 where: bonds (distance) C4'-P energy: -65.970 bonds (distance) P-C4' energy: -80.439 flat angles C4'-P-C4' energy: -83.503 flat angles P-C4'-P energy: -57.823 tors. eta vs tors. theta energy: -103.000 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1308.426341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.426341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.029655 (E_RNA) where: Base-Base interactions energy: -924.725 where: short stacking energy: -394.886 Base-Backbone interact. energy: -2.837 local terms energy: -383.467793 where: bonds (distance) C4'-P energy: -74.858 bonds (distance) P-C4' energy: -58.744 flat angles C4'-P-C4' energy: -86.919 flat angles P-C4'-P energy: -50.088 tors. eta vs tors. theta energy: -112.859 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -1267.951550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.951550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.499356 (E_RNA) where: Base-Base interactions energy: -873.173 where: short stacking energy: -365.062 Base-Backbone interact. energy: -2.780 local terms energy: -393.547086 where: bonds (distance) C4'-P energy: -68.755 bonds (distance) P-C4' energy: -78.382 flat angles C4'-P-C4' energy: -80.401 flat angles P-C4'-P energy: -61.682 tors. eta vs tors. theta energy: -104.328 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -1216.369492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.369492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.128950 (E_RNA) where: Base-Base interactions energy: -872.162 where: short stacking energy: -364.249 Base-Backbone interact. energy: -1.233 local terms energy: -360.733608 where: bonds (distance) C4'-P energy: -54.277 bonds (distance) P-C4' energy: -69.612 flat angles C4'-P-C4' energy: -85.960 flat angles P-C4'-P energy: -48.669 tors. eta vs tors. theta energy: -102.215 Dist. restrs. and SS energy: 17.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -1199.496159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.496159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.425891 (E_RNA) where: Base-Base interactions energy: -854.274 where: short stacking energy: -344.255 Base-Backbone interact. energy: -1.470 local terms energy: -345.681265 where: bonds (distance) C4'-P energy: -62.012 bonds (distance) P-C4' energy: -62.980 flat angles C4'-P-C4' energy: -69.158 flat angles P-C4'-P energy: -49.332 tors. eta vs tors. theta energy: -102.200 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -1135.564201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.564201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.182315 (E_RNA) where: Base-Base interactions energy: -775.398 where: short stacking energy: -311.326 Base-Backbone interact. energy: -0.696 local terms energy: -361.087536 where: bonds (distance) C4'-P energy: -76.443 bonds (distance) P-C4' energy: -60.567 flat angles C4'-P-C4' energy: -74.214 flat angles P-C4'-P energy: -58.163 tors. eta vs tors. theta energy: -91.700 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -1124.624287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.624287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.531607 (E_RNA) where: Base-Base interactions energy: -792.897 where: short stacking energy: -333.251 Base-Backbone interact. energy: -1.243 local terms energy: -335.390799 where: bonds (distance) C4'-P energy: -60.639 bonds (distance) P-C4' energy: -67.621 flat angles C4'-P-C4' energy: -76.731 flat angles P-C4'-P energy: -41.234 tors. eta vs tors. theta energy: -89.166 Dist. restrs. and SS energy: 4.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -1042.425636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.425636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.358677 (E_RNA) where: Base-Base interactions energy: -745.783 where: short stacking energy: -302.043 Base-Backbone interact. energy: -1.127 local terms energy: -297.449143 where: bonds (distance) C4'-P energy: -47.425 bonds (distance) P-C4' energy: -75.259 flat angles C4'-P-C4' energy: -57.537 flat angles P-C4'-P energy: -43.265 tors. eta vs tors. theta energy: -73.963 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -1007.904454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.904454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.667631 (E_RNA) where: Base-Base interactions energy: -705.055 where: short stacking energy: -284.392 Base-Backbone interact. energy: 0.235 local terms energy: -304.847921 where: bonds (distance) C4'-P energy: -54.773 bonds (distance) P-C4' energy: -61.807 flat angles C4'-P-C4' energy: -68.471 flat angles P-C4'-P energy: -48.430 tors. eta vs tors. theta energy: -71.367 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -960.866647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.866647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.109372 (E_RNA) where: Base-Base interactions energy: -670.867 where: short stacking energy: -252.892 Base-Backbone interact. energy: 0.345 local terms energy: -293.586972 where: bonds (distance) C4'-P energy: -53.181 bonds (distance) P-C4' energy: -56.966 flat angles C4'-P-C4' energy: -66.648 flat angles P-C4'-P energy: -52.625 tors. eta vs tors. theta energy: -64.167 Dist. restrs. and SS energy: 3.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1376.671173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.671173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.196028 (E_RNA) where: Base-Base interactions energy: -982.260 where: short stacking energy: -398.203 Base-Backbone interact. energy: 0.113 local terms energy: -396.049237 where: bonds (distance) C4'-P energy: -81.355 bonds (distance) P-C4' energy: -72.883 flat angles C4'-P-C4' energy: -89.066 flat angles P-C4'-P energy: -51.781 tors. eta vs tors. theta energy: -100.963 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1330.081397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.081397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.744025 (E_RNA) where: Base-Base interactions energy: -940.003 where: short stacking energy: -406.183 Base-Backbone interact. energy: -1.677 local terms energy: -390.064215 where: bonds (distance) C4'-P energy: -66.559 bonds (distance) P-C4' energy: -69.300 flat angles C4'-P-C4' energy: -82.987 flat angles P-C4'-P energy: -56.469 tors. eta vs tors. theta energy: -114.749 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -1289.631210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.631210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.917214 (E_RNA) where: Base-Base interactions energy: -912.112 where: short stacking energy: -390.155 Base-Backbone interact. energy: -0.927 local terms energy: -379.878749 where: bonds (distance) C4'-P energy: -72.489 bonds (distance) P-C4' energy: -72.588 flat angles C4'-P-C4' energy: -76.698 flat angles P-C4'-P energy: -51.864 tors. eta vs tors. theta energy: -106.239 Dist. restrs. and SS energy: 3.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -1208.103469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.103469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.382923 (E_RNA) where: Base-Base interactions energy: -846.819 where: short stacking energy: -350.647 Base-Backbone interact. energy: -0.183 local terms energy: -365.380796 where: bonds (distance) C4'-P energy: -62.186 bonds (distance) P-C4' energy: -75.589 flat angles C4'-P-C4' energy: -75.220 flat angles P-C4'-P energy: -56.337 tors. eta vs tors. theta energy: -96.049 Dist. restrs. and SS energy: 4.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -1183.719620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.719620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.478949 (E_RNA) where: Base-Base interactions energy: -821.883 where: short stacking energy: -342.742 Base-Backbone interact. energy: -1.344 local terms energy: -364.251489 where: bonds (distance) C4'-P energy: -69.020 bonds (distance) P-C4' energy: -69.382 flat angles C4'-P-C4' energy: -77.879 flat angles P-C4'-P energy: -47.032 tors. eta vs tors. theta energy: -100.939 Dist. restrs. and SS energy: 3.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -1102.300373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.300373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.755775 (E_RNA) where: Base-Base interactions energy: -771.931 where: short stacking energy: -316.613 Base-Backbone interact. energy: -1.444 local terms energy: -330.380743 where: bonds (distance) C4'-P energy: -65.851 bonds (distance) P-C4' energy: -69.243 flat angles C4'-P-C4' energy: -69.903 flat angles P-C4'-P energy: -42.788 tors. eta vs tors. theta energy: -82.595 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -1081.037972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.037972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.257274 (E_RNA) where: Base-Base interactions energy: -777.373 where: short stacking energy: -324.311 Base-Backbone interact. energy: 4.068 local terms energy: -310.952328 where: bonds (distance) C4'-P energy: -59.535 bonds (distance) P-C4' energy: -61.655 flat angles C4'-P-C4' energy: -72.100 flat angles P-C4'-P energy: -42.544 tors. eta vs tors. theta energy: -75.119 Dist. restrs. and SS energy: 3.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -1010.181983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.181983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.901595 (E_RNA) where: Base-Base interactions energy: -708.738 where: short stacking energy: -275.957 Base-Backbone interact. energy: 0.855 local terms energy: -304.018372 where: bonds (distance) C4'-P energy: -54.882 bonds (distance) P-C4' energy: -62.987 flat angles C4'-P-C4' energy: -71.281 flat angles P-C4'-P energy: -51.478 tors. eta vs tors. theta energy: -63.391 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -996.361726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.361726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.487649 (E_RNA) where: Base-Base interactions energy: -689.588 where: short stacking energy: -282.413 Base-Backbone interact. energy: 4.460 local terms energy: -315.359454 where: bonds (distance) C4'-P energy: -75.332 bonds (distance) P-C4' energy: -55.780 flat angles C4'-P-C4' energy: -69.561 flat angles P-C4'-P energy: -43.233 tors. eta vs tors. theta energy: -71.453 Dist. restrs. and SS energy: 4.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -918.639880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.639880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.443173 (E_RNA) where: Base-Base interactions energy: -647.276 where: short stacking energy: -262.245 Base-Backbone interact. energy: -0.772 local terms energy: -276.395524 where: bonds (distance) C4'-P energy: -50.908 bonds (distance) P-C4' energy: -61.844 flat angles C4'-P-C4' energy: -63.559 flat angles P-C4'-P energy: -46.514 tors. eta vs tors. theta energy: -53.571 Dist. restrs. and SS energy: 5.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1363.528553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.528553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.637329 (E_RNA) where: Base-Base interactions energy: -966.782 where: short stacking energy: -387.032 Base-Backbone interact. energy: -1.174 local terms energy: -396.681277 where: bonds (distance) C4'-P energy: -74.708 bonds (distance) P-C4' energy: -73.921 flat angles C4'-P-C4' energy: -87.817 flat angles P-C4'-P energy: -58.094 tors. eta vs tors. theta energy: -102.140 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -1318.020207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.020207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.630555 (E_RNA) where: Base-Base interactions energy: -923.668 where: short stacking energy: -394.825 Base-Backbone interact. energy: -0.393 local terms energy: -396.569524 where: bonds (distance) C4'-P energy: -71.716 bonds (distance) P-C4' energy: -74.848 flat angles C4'-P-C4' energy: -81.686 flat angles P-C4'-P energy: -60.084 tors. eta vs tors. theta energy: -108.236 Dist. restrs. and SS energy: 2.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -1292.582046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.582046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.980297 (E_RNA) where: Base-Base interactions energy: -916.409 where: short stacking energy: -383.960 Base-Backbone interact. energy: -2.846 local terms energy: -374.726124 where: bonds (distance) C4'-P energy: -67.686 bonds (distance) P-C4' energy: -81.775 flat angles C4'-P-C4' energy: -75.808 flat angles P-C4'-P energy: -42.427 tors. eta vs tors. theta energy: -107.031 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -1240.332758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.332758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.732571 (E_RNA) where: Base-Base interactions energy: -872.146 where: short stacking energy: -351.516 Base-Backbone interact. energy: -0.988 local terms energy: -369.598938 where: bonds (distance) C4'-P energy: -75.441 bonds (distance) P-C4' energy: -64.252 flat angles C4'-P-C4' energy: -85.679 flat angles P-C4'-P energy: -48.348 tors. eta vs tors. theta energy: -95.879 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -1244.196786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.196786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.815255 (E_RNA) where: Base-Base interactions energy: -883.442 where: short stacking energy: -376.587 Base-Backbone interact. energy: -2.020 local terms energy: -359.353791 where: bonds (distance) C4'-P energy: -65.430 bonds (distance) P-C4' energy: -55.506 flat angles C4'-P-C4' energy: -84.412 flat angles P-C4'-P energy: -46.320 tors. eta vs tors. theta energy: -107.686 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -1154.408467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.408467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.295461 (E_RNA) where: Base-Base interactions energy: -830.655 where: short stacking energy: -342.079 Base-Backbone interact. energy: 3.506 local terms energy: -328.146360 where: bonds (distance) C4'-P energy: -55.473 bonds (distance) P-C4' energy: -59.039 flat angles C4'-P-C4' energy: -78.017 flat angles P-C4'-P energy: -50.495 tors. eta vs tors. theta energy: -85.123 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -1062.841044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.841044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.841894 (E_RNA) where: Base-Base interactions energy: -762.709 where: short stacking energy: -307.526 Base-Backbone interact. energy: -0.892 local terms energy: -304.240401 where: bonds (distance) C4'-P energy: -46.125 bonds (distance) P-C4' energy: -60.827 flat angles C4'-P-C4' energy: -75.984 flat angles P-C4'-P energy: -44.128 tors. eta vs tors. theta energy: -77.176 Dist. restrs. and SS energy: 5.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -1021.697082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.697082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.863822 (E_RNA) where: Base-Base interactions energy: -714.401 where: short stacking energy: -304.019 Base-Backbone interact. energy: -2.037 local terms energy: -306.425824 where: bonds (distance) C4'-P energy: -65.177 bonds (distance) P-C4' energy: -53.205 flat angles C4'-P-C4' energy: -75.328 flat angles P-C4'-P energy: -39.638 tors. eta vs tors. theta energy: -73.077 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -1049.664410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.664410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.656204 (E_RNA) where: Base-Base interactions energy: -734.095 where: short stacking energy: -275.053 Base-Backbone interact. energy: 0.198 local terms energy: -317.759152 where: bonds (distance) C4'-P energy: -65.058 bonds (distance) P-C4' energy: -72.929 flat angles C4'-P-C4' energy: -64.513 flat angles P-C4'-P energy: -47.104 tors. eta vs tors. theta energy: -68.155 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -910.774565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.774565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.012955 (E_RNA) where: Base-Base interactions energy: -647.963 where: short stacking energy: -266.257 Base-Backbone interact. energy: -1.842 local terms energy: -269.207983 where: bonds (distance) C4'-P energy: -46.704 bonds (distance) P-C4' energy: -45.461 flat angles C4'-P-C4' energy: -69.889 flat angles P-C4'-P energy: -40.589 tors. eta vs tors. theta energy: -66.565 Dist. restrs. and SS energy: 8.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1366.753478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.753478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.441406 (E_RNA) where: Base-Base interactions energy: -957.125 where: short stacking energy: -393.108 Base-Backbone interact. energy: -1.497 local terms energy: -408.819449 where: bonds (distance) C4'-P energy: -81.091 bonds (distance) P-C4' energy: -85.478 flat angles C4'-P-C4' energy: -86.490 flat angles P-C4'-P energy: -55.671 tors. eta vs tors. theta energy: -100.090 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -1328.062905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.062905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.899362 (E_RNA) where: Base-Base interactions energy: -925.466 where: short stacking energy: -404.943 Base-Backbone interact. energy: -1.422 local terms energy: -403.011778 where: bonds (distance) C4'-P energy: -78.465 bonds (distance) P-C4' energy: -74.444 flat angles C4'-P-C4' energy: -84.382 flat angles P-C4'-P energy: -49.047 tors. eta vs tors. theta energy: -116.674 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -1285.645069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.645069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.171085 (E_RNA) where: Base-Base interactions energy: -905.127 where: short stacking energy: -379.942 Base-Backbone interact. energy: -2.190 local terms energy: -379.854387 where: bonds (distance) C4'-P energy: -67.336 bonds (distance) P-C4' energy: -67.104 flat angles C4'-P-C4' energy: -85.142 flat angles P-C4'-P energy: -57.420 tors. eta vs tors. theta energy: -102.852 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -1208.494315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.494315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.582210 (E_RNA) where: Base-Base interactions energy: -850.557 where: short stacking energy: -330.474 Base-Backbone interact. energy: -1.268 local terms energy: -358.756874 where: bonds (distance) C4'-P energy: -69.309 bonds (distance) P-C4' energy: -71.800 flat angles C4'-P-C4' energy: -79.728 flat angles P-C4'-P energy: -44.461 tors. eta vs tors. theta energy: -93.458 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -1220.983367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.983367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.305332 (E_RNA) where: Base-Base interactions energy: -866.543 where: short stacking energy: -359.967 Base-Backbone interact. energy: 2.120 local terms energy: -357.882339 where: bonds (distance) C4'-P energy: -66.748 bonds (distance) P-C4' energy: -57.409 flat angles C4'-P-C4' energy: -77.574 flat angles P-C4'-P energy: -52.620 tors. eta vs tors. theta energy: -103.531 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -1157.886503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.886503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.810336 (E_RNA) where: Base-Base interactions energy: -817.913 where: short stacking energy: -336.525 Base-Backbone interact. energy: -0.106 local terms energy: -340.791491 where: bonds (distance) C4'-P energy: -65.618 bonds (distance) P-C4' energy: -66.325 flat angles C4'-P-C4' energy: -68.350 flat angles P-C4'-P energy: -57.338 tors. eta vs tors. theta energy: -83.160 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -1089.703136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.703136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.044707 (E_RNA) where: Base-Base interactions energy: -738.171 where: short stacking energy: -315.649 Base-Backbone interact. energy: -0.768 local terms energy: -353.106181 where: bonds (distance) C4'-P energy: -75.336 bonds (distance) P-C4' energy: -68.527 flat angles C4'-P-C4' energy: -66.724 flat angles P-C4'-P energy: -53.137 tors. eta vs tors. theta energy: -89.383 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -1027.772979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.772979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.342585 (E_RNA) where: Base-Base interactions energy: -709.168 where: short stacking energy: -266.532 Base-Backbone interact. energy: -2.373 local terms energy: -319.801927 where: bonds (distance) C4'-P energy: -67.512 bonds (distance) P-C4' energy: -71.053 flat angles C4'-P-C4' energy: -70.969 flat angles P-C4'-P energy: -44.668 tors. eta vs tors. theta energy: -65.599 Dist. restrs. and SS energy: 3.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -1000.354191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.354191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.025013 (E_RNA) where: Base-Base interactions energy: -705.593 where: short stacking energy: -277.586 Base-Backbone interact. energy: 1.583 local terms energy: -298.015125 where: bonds (distance) C4'-P energy: -65.217 bonds (distance) P-C4' energy: -53.089 flat angles C4'-P-C4' energy: -74.180 flat angles P-C4'-P energy: -37.290 tors. eta vs tors. theta energy: -68.239 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -966.668418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.668418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.068295 (E_RNA) where: Base-Base interactions energy: -687.907 where: short stacking energy: -272.707 Base-Backbone interact. energy: -2.176 local terms energy: -279.984890 where: bonds (distance) C4'-P energy: -59.900 bonds (distance) P-C4' energy: -63.426 flat angles C4'-P-C4' energy: -64.894 flat angles P-C4'-P energy: -36.133 tors. eta vs tors. theta energy: -55.632 Dist. restrs. and SS energy: 3.400 (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: 5 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1381.551434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.551434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.214704 (E_RNA) where: Base-Base interactions energy: -978.334 where: short stacking energy: -410.100 Base-Backbone interact. energy: -0.928 local terms energy: -402.952377 where: bonds (distance) C4'-P energy: -76.620 bonds (distance) P-C4' energy: -77.066 flat angles C4'-P-C4' energy: -83.670 flat angles P-C4'-P energy: -58.448 tors. eta vs tors. theta energy: -107.148 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1318.888273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.888273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.781168 (E_RNA) where: Base-Base interactions energy: -945.491 where: short stacking energy: -398.098 Base-Backbone interact. energy: -1.568 local terms energy: -373.722453 where: bonds (distance) C4'-P energy: -61.930 bonds (distance) P-C4' energy: -67.390 flat angles C4'-P-C4' energy: -78.912 flat angles P-C4'-P energy: -54.916 tors. eta vs tors. theta energy: -110.574 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -1298.905343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.905343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.094325 (E_RNA) where: Base-Base interactions energy: -916.739 where: short stacking energy: -369.358 Base-Backbone interact. energy: -1.235 local terms energy: -382.120259 where: bonds (distance) C4'-P energy: -73.442 bonds (distance) P-C4' energy: -76.381 flat angles C4'-P-C4' energy: -84.987 flat angles P-C4'-P energy: -52.148 tors. eta vs tors. theta energy: -95.163 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -1254.511435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.511435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.724902 (E_RNA) where: Base-Base interactions energy: -895.229 where: short stacking energy: -354.500 Base-Backbone interact. energy: -0.861 local terms energy: -359.634641 where: bonds (distance) C4'-P energy: -61.961 bonds (distance) P-C4' energy: -73.234 flat angles C4'-P-C4' energy: -84.715 flat angles P-C4'-P energy: -51.801 tors. eta vs tors. theta energy: -87.922 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -1180.856222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.856222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.948045 (E_RNA) where: Base-Base interactions energy: -841.045 where: short stacking energy: -341.828 Base-Backbone interact. energy: -0.965 local terms energy: -339.938352 where: bonds (distance) C4'-P energy: -65.083 bonds (distance) P-C4' energy: -59.678 flat angles C4'-P-C4' energy: -78.385 flat angles P-C4'-P energy: -44.440 tors. eta vs tors. theta energy: -92.352 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -1195.635339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.635339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.654676 (E_RNA) where: Base-Base interactions energy: -830.299 where: short stacking energy: -339.637 Base-Backbone interact. energy: 0.927 local terms energy: -367.282741 where: bonds (distance) C4'-P energy: -64.193 bonds (distance) P-C4' energy: -70.936 flat angles C4'-P-C4' energy: -72.178 flat angles P-C4'-P energy: -59.354 tors. eta vs tors. theta energy: -100.622 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -1093.973921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.973921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.961383 (E_RNA) where: Base-Base interactions energy: -764.296 where: short stacking energy: -301.566 Base-Backbone interact. energy: -1.673 local terms energy: -329.992587 where: bonds (distance) C4'-P energy: -61.734 bonds (distance) P-C4' energy: -71.321 flat angles C4'-P-C4' energy: -70.903 flat angles P-C4'-P energy: -45.484 tors. eta vs tors. theta energy: -80.551 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -1048.563090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.563090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.819229 (E_RNA) where: Base-Base interactions energy: -760.366 where: short stacking energy: -293.516 Base-Backbone interact. energy: 0.133 local terms energy: -289.586016 where: bonds (distance) C4'-P energy: -46.833 bonds (distance) P-C4' energy: -55.850 flat angles C4'-P-C4' energy: -64.574 flat angles P-C4'-P energy: -49.201 tors. eta vs tors. theta energy: -73.128 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -992.625942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.625942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.286073 (E_RNA) where: Base-Base interactions energy: -692.935 where: short stacking energy: -273.470 Base-Backbone interact. energy: -1.779 local terms energy: -303.572493 where: bonds (distance) C4'-P energy: -64.436 bonds (distance) P-C4' energy: -59.715 flat angles C4'-P-C4' energy: -69.031 flat angles P-C4'-P energy: -49.310 tors. eta vs tors. theta energy: -61.080 Dist. restrs. and SS energy: 5.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -985.380948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.380948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.878290 (E_RNA) where: Base-Base interactions energy: -722.025 where: short stacking energy: -271.279 Base-Backbone interact. energy: -2.226 local terms energy: -265.627143 where: bonds (distance) C4'-P energy: -48.862 bonds (distance) P-C4' energy: -62.828 flat angles C4'-P-C4' energy: -59.884 flat angles P-C4'-P energy: -34.508 tors. eta vs tors. theta energy: -59.545 Dist. restrs. and SS energy: 4.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1387.346840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.346840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.846889 (E_RNA) where: Base-Base interactions energy: -987.769 where: short stacking energy: -415.677 Base-Backbone interact. energy: -1.656 local terms energy: -399.421217 where: bonds (distance) C4'-P energy: -72.950 bonds (distance) P-C4' energy: -80.664 flat angles C4'-P-C4' energy: -83.383 flat angles P-C4'-P energy: -53.104 tors. eta vs tors. theta energy: -109.321 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1320.344748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.344748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.395829 (E_RNA) where: Base-Base interactions energy: -941.888 where: short stacking energy: -392.525 Base-Backbone interact. energy: -1.966 local terms energy: -377.542043 where: bonds (distance) C4'-P energy: -67.730 bonds (distance) P-C4' energy: -71.920 flat angles C4'-P-C4' energy: -81.206 flat angles P-C4'-P energy: -49.025 tors. eta vs tors. theta energy: -107.660 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -1278.826108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.826108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.679683 (E_RNA) where: Base-Base interactions energy: -887.979 where: short stacking energy: -355.777 Base-Backbone interact. energy: -2.643 local terms energy: -389.057583 where: bonds (distance) C4'-P energy: -78.323 bonds (distance) P-C4' energy: -84.813 flat angles C4'-P-C4' energy: -78.813 flat angles P-C4'-P energy: -44.342 tors. eta vs tors. theta energy: -102.766 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -1240.571055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.571055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.151416 (E_RNA) where: Base-Base interactions energy: -892.048 where: short stacking energy: -350.220 Base-Backbone interact. energy: -0.325 local terms energy: -349.778339 where: bonds (distance) C4'-P energy: -60.253 bonds (distance) P-C4' energy: -72.634 flat angles C4'-P-C4' energy: -66.482 flat angles P-C4'-P energy: -53.611 tors. eta vs tors. theta energy: -96.798 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -1167.340448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.340448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.915593 (E_RNA) where: Base-Base interactions energy: -850.430 where: short stacking energy: -346.287 Base-Backbone interact. energy: -1.939 local terms energy: -315.546904 where: bonds (distance) C4'-P energy: -52.660 bonds (distance) P-C4' energy: -69.666 flat angles C4'-P-C4' energy: -68.598 flat angles P-C4'-P energy: -33.027 tors. eta vs tors. theta energy: -91.597 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -1120.696163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.696163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.941036 (E_RNA) where: Base-Base interactions energy: -786.627 where: short stacking energy: -313.820 Base-Backbone interact. energy: -1.195 local terms energy: -336.119246 where: bonds (distance) C4'-P energy: -61.883 bonds (distance) P-C4' energy: -66.899 flat angles C4'-P-C4' energy: -75.616 flat angles P-C4'-P energy: -51.272 tors. eta vs tors. theta energy: -80.450 Dist. restrs. and SS energy: 3.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -1070.436748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.436748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.683972 (E_RNA) where: Base-Base interactions energy: -746.815 where: short stacking energy: -317.882 Base-Backbone interact. energy: -0.054 local terms energy: -324.814958 where: bonds (distance) C4'-P energy: -61.834 bonds (distance) P-C4' energy: -59.336 flat angles C4'-P-C4' energy: -80.285 flat angles P-C4'-P energy: -44.975 tors. eta vs tors. theta energy: -78.385 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -1036.078336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.078336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.132178 (E_RNA) where: Base-Base interactions energy: -734.759 where: short stacking energy: -312.591 Base-Backbone interact. energy: -1.803 local terms energy: -301.569579 where: bonds (distance) C4'-P energy: -45.913 bonds (distance) P-C4' energy: -69.709 flat angles C4'-P-C4' energy: -71.687 flat angles P-C4'-P energy: -41.243 tors. eta vs tors. theta energy: -73.017 Dist. restrs. and SS energy: 2.054 (S_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: 389 Temperature: 1.300000 Total energy: -1006.588691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.588691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.213069 (E_RNA) where: Base-Base interactions energy: -694.584 where: short stacking energy: -284.569 Base-Backbone interact. energy: -1.552 local terms energy: -314.076667 where: bonds (distance) C4'-P energy: -67.974 bonds (distance) P-C4' energy: -66.899 flat angles C4'-P-C4' energy: -67.447 flat angles P-C4'-P energy: -45.020 tors. eta vs tors. theta energy: -66.737 Dist. restrs. and SS energy: 3.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -959.349862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.349862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.615809 (E_RNA) where: Base-Base interactions energy: -689.408 where: short stacking energy: -282.343 Base-Backbone interact. energy: -0.554 local terms energy: -271.653051 where: bonds (distance) C4'-P energy: -57.295 bonds (distance) P-C4' energy: -39.825 flat angles C4'-P-C4' energy: -69.635 flat angles P-C4'-P energy: -38.004 tors. eta vs tors. theta energy: -66.893 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1411.519712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.519712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.721216 (E_RNA) where: Base-Base interactions energy: -1008.210 where: short stacking energy: -405.677 Base-Backbone interact. energy: -1.946 local terms energy: -402.565800 where: bonds (distance) C4'-P energy: -74.428 bonds (distance) P-C4' energy: -70.091 flat angles C4'-P-C4' energy: -83.396 flat angles P-C4'-P energy: -61.621 tors. eta vs tors. theta energy: -113.030 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1326.087234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.087234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.412189 (E_RNA) where: Base-Base interactions energy: -925.683 where: short stacking energy: -397.012 Base-Backbone interact. energy: 1.842 local terms energy: -403.571076 where: bonds (distance) C4'-P energy: -74.525 bonds (distance) P-C4' energy: -63.907 flat angles C4'-P-C4' energy: -92.242 flat angles P-C4'-P energy: -57.932 tors. eta vs tors. theta energy: -114.965 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -1297.897025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.897025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.807124 (E_RNA) where: Base-Base interactions energy: -927.526 where: short stacking energy: -371.856 Base-Backbone interact. energy: 1.639 local terms energy: -375.920504 where: bonds (distance) C4'-P energy: -78.951 bonds (distance) P-C4' energy: -62.972 flat angles C4'-P-C4' energy: -80.496 flat angles P-C4'-P energy: -51.612 tors. eta vs tors. theta energy: -101.890 Dist. restrs. and SS energy: 3.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -1229.561016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.561016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.822271 (E_RNA) where: Base-Base interactions energy: -870.122 where: short stacking energy: -357.189 Base-Backbone interact. energy: -1.476 local terms energy: -359.224237 where: bonds (distance) C4'-P energy: -63.213 bonds (distance) P-C4' energy: -72.232 flat angles C4'-P-C4' energy: -77.330 flat angles P-C4'-P energy: -54.843 tors. eta vs tors. theta energy: -91.605 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -1180.332580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.332580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.797943 (E_RNA) where: Base-Base interactions energy: -813.329 where: short stacking energy: -341.198 Base-Backbone interact. energy: -0.457 local terms energy: -367.011900 where: bonds (distance) C4'-P energy: -72.769 bonds (distance) P-C4' energy: -62.570 flat angles C4'-P-C4' energy: -83.039 flat angles P-C4'-P energy: -58.205 tors. eta vs tors. theta energy: -90.428 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -1156.451650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.451650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.263115 (E_RNA) where: Base-Base interactions energy: -820.235 where: short stacking energy: -348.095 Base-Backbone interact. energy: 0.563 local terms energy: -339.590773 where: bonds (distance) C4'-P energy: -63.564 bonds (distance) P-C4' energy: -71.472 flat angles C4'-P-C4' energy: -80.137 flat angles P-C4'-P energy: -34.610 tors. eta vs tors. theta energy: -89.808 Dist. restrs. and SS energy: 2.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -1082.208436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.208436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.266794 (E_RNA) where: Base-Base interactions energy: -777.772 where: short stacking energy: -327.173 Base-Backbone interact. energy: -0.598 local terms energy: -319.896771 where: bonds (distance) C4'-P energy: -62.440 bonds (distance) P-C4' energy: -57.389 flat angles C4'-P-C4' energy: -68.689 flat angles P-C4'-P energy: -46.773 tors. eta vs tors. theta energy: -84.606 Dist. restrs. and SS energy: 16.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -1069.559431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.559431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.157233 (E_RNA) where: Base-Base interactions energy: -764.443 where: short stacking energy: -317.678 Base-Backbone interact. energy: -0.831 local terms energy: -306.883438 where: bonds (distance) C4'-P energy: -63.625 bonds (distance) P-C4' energy: -49.724 flat angles C4'-P-C4' energy: -65.050 flat angles P-C4'-P energy: -46.711 tors. eta vs tors. theta energy: -81.774 Dist. restrs. and SS energy: 2.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -1013.139240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.139240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.108861 (E_RNA) where: Base-Base interactions energy: -710.982 where: short stacking energy: -297.666 Base-Backbone interact. energy: -0.954 local terms energy: -303.171914 where: bonds (distance) C4'-P energy: -63.497 bonds (distance) P-C4' energy: -69.013 flat angles C4'-P-C4' energy: -66.669 flat angles P-C4'-P energy: -43.906 tors. eta vs tors. theta energy: -60.087 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -958.650589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.650589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.881527 (E_RNA) where: Base-Base interactions energy: -660.914 where: short stacking energy: -266.505 Base-Backbone interact. energy: -0.377 local terms energy: -305.590601 where: bonds (distance) C4'-P energy: -73.517 bonds (distance) P-C4' energy: -67.061 flat angles C4'-P-C4' energy: -70.078 flat angles P-C4'-P energy: -40.084 tors. eta vs tors. theta energy: -54.851 Dist. restrs. and SS energy: 8.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1410.363663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.363663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.757101 (E_RNA) where: Base-Base interactions energy: -1003.496 where: short stacking energy: -403.278 Base-Backbone interact. energy: -3.316 local terms energy: -404.945608 where: bonds (distance) C4'-P energy: -71.619 bonds (distance) P-C4' energy: -73.106 flat angles C4'-P-C4' energy: -82.812 flat angles P-C4'-P energy: -63.651 tors. eta vs tors. theta energy: -113.758 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1312.982428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.982428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.027738 (E_RNA) where: Base-Base interactions energy: -915.834 where: short stacking energy: -384.926 Base-Backbone interact. energy: -1.822 local terms energy: -398.371571 where: bonds (distance) C4'-P energy: -63.462 bonds (distance) P-C4' energy: -72.003 flat angles C4'-P-C4' energy: -91.587 flat angles P-C4'-P energy: -56.322 tors. eta vs tors. theta energy: -114.998 Dist. restrs. and SS energy: 3.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -1295.809307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.809307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.886600 (E_RNA) where: Base-Base interactions energy: -903.780 where: short stacking energy: -373.658 Base-Backbone interact. energy: -0.851 local terms energy: -393.255223 where: bonds (distance) C4'-P energy: -79.270 bonds (distance) P-C4' energy: -78.092 flat angles C4'-P-C4' energy: -79.793 flat angles P-C4'-P energy: -55.148 tors. eta vs tors. theta energy: -100.953 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -1226.467636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.467636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.584223 (E_RNA) where: Base-Base interactions energy: -865.622 where: short stacking energy: -351.456 Base-Backbone interact. energy: -1.366 local terms energy: -360.596013 where: bonds (distance) C4'-P energy: -77.037 bonds (distance) P-C4' energy: -69.262 flat angles C4'-P-C4' energy: -75.323 flat angles P-C4'-P energy: -50.261 tors. eta vs tors. theta energy: -88.713 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -1173.837848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.837848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.268521 (E_RNA) where: Base-Base interactions energy: -825.747 where: short stacking energy: -339.570 Base-Backbone interact. energy: -0.786 local terms energy: -348.735859 where: bonds (distance) C4'-P energy: -63.716 bonds (distance) P-C4' energy: -76.170 flat angles C4'-P-C4' energy: -70.702 flat angles P-C4'-P energy: -52.738 tors. eta vs tors. theta energy: -85.409 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -1129.921463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.921463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.897113 (E_RNA) where: Base-Base interactions energy: -786.343 where: short stacking energy: -306.510 Base-Backbone interact. energy: -0.806 local terms energy: -345.748061 where: bonds (distance) C4'-P energy: -71.295 bonds (distance) P-C4' energy: -75.129 flat angles C4'-P-C4' energy: -72.118 flat angles P-C4'-P energy: -41.940 tors. eta vs tors. theta energy: -85.267 Dist. restrs. and SS energy: 2.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -1057.980589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.980589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.383432 (E_RNA) where: Base-Base interactions energy: -739.944 where: short stacking energy: -325.447 Base-Backbone interact. energy: -0.360 local terms energy: -329.079684 where: bonds (distance) C4'-P energy: -55.837 bonds (distance) P-C4' energy: -61.127 flat angles C4'-P-C4' energy: -69.392 flat angles P-C4'-P energy: -56.885 tors. eta vs tors. theta energy: -85.839 Dist. restrs. and SS energy: 11.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -1056.552637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.552637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.993783 (E_RNA) where: Base-Base interactions energy: -743.141 where: short stacking energy: -314.513 Base-Backbone interact. energy: -0.456 local terms energy: -315.396436 where: bonds (distance) C4'-P energy: -48.565 bonds (distance) P-C4' energy: -62.386 flat angles C4'-P-C4' energy: -74.822 flat angles P-C4'-P energy: -46.838 tors. eta vs tors. theta energy: -82.786 Dist. restrs. and SS energy: 2.441 (S_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: 391 Temperature: 1.300000 Total energy: -1016.814553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.814553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.313409 (E_RNA) where: Base-Base interactions energy: -709.667 where: short stacking energy: -282.688 Base-Backbone interact. energy: -3.055 local terms energy: -306.591241 where: bonds (distance) C4'-P energy: -70.897 bonds (distance) P-C4' energy: -66.395 flat angles C4'-P-C4' energy: -66.853 flat angles P-C4'-P energy: -46.955 tors. eta vs tors. theta energy: -55.491 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -944.501564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.501564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.335768 (E_RNA) where: Base-Base interactions energy: -677.521 where: short stacking energy: -270.340 Base-Backbone interact. energy: 0.764 local terms energy: -271.578240 where: bonds (distance) C4'-P energy: -46.005 bonds (distance) P-C4' energy: -57.357 flat angles C4'-P-C4' energy: -63.148 flat angles P-C4'-P energy: -42.051 tors. eta vs tors. theta energy: -63.018 Dist. restrs. and SS energy: 3.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1377.843041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.843041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.791745 (E_RNA) where: Base-Base interactions energy: -978.504 where: short stacking energy: -392.122 Base-Backbone interact. energy: 0.531 local terms energy: -400.818263 where: bonds (distance) C4'-P energy: -74.736 bonds (distance) P-C4' energy: -79.488 flat angles C4'-P-C4' energy: -79.742 flat angles P-C4'-P energy: -58.396 tors. eta vs tors. theta energy: -108.457 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1288.123616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.123616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.508003 (E_RNA) where: Base-Base interactions energy: -918.969 where: short stacking energy: -378.987 Base-Backbone interact. energy: 0.283 local terms energy: -372.821852 where: bonds (distance) C4'-P energy: -73.583 bonds (distance) P-C4' energy: -62.570 flat angles C4'-P-C4' energy: -85.516 flat angles P-C4'-P energy: -49.754 tors. eta vs tors. theta energy: -101.399 Dist. restrs. and SS energy: 3.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -1284.794328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.794328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.579847 (E_RNA) where: Base-Base interactions energy: -916.421 where: short stacking energy: -385.532 Base-Backbone interact. energy: -0.370 local terms energy: -369.788727 where: bonds (distance) C4'-P energy: -71.660 bonds (distance) P-C4' energy: -62.505 flat angles C4'-P-C4' energy: -84.729 flat angles P-C4'-P energy: -49.903 tors. eta vs tors. theta energy: -100.992 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -1226.259662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.259662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.303157 (E_RNA) where: Base-Base interactions energy: -896.158 where: short stacking energy: -356.850 Base-Backbone interact. energy: 7.417 local terms energy: -338.561596 where: bonds (distance) C4'-P energy: -57.515 bonds (distance) P-C4' energy: -64.824 flat angles C4'-P-C4' energy: -75.351 flat angles P-C4'-P energy: -48.118 tors. eta vs tors. theta energy: -92.753 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -1175.577390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.577390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.704968 (E_RNA) where: Base-Base interactions energy: -852.971 where: short stacking energy: -339.756 Base-Backbone interact. energy: -1.053 local terms energy: -323.681122 where: bonds (distance) C4'-P energy: -67.022 bonds (distance) P-C4' energy: -60.628 flat angles C4'-P-C4' energy: -66.950 flat angles P-C4'-P energy: -52.608 tors. eta vs tors. theta energy: -76.474 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -1154.706875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.706875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.839181 (E_RNA) where: Base-Base interactions energy: -835.871 where: short stacking energy: -328.217 Base-Backbone interact. energy: -0.884 local terms energy: -322.084966 where: bonds (distance) C4'-P energy: -64.532 bonds (distance) P-C4' energy: -64.092 flat angles C4'-P-C4' energy: -64.568 flat angles P-C4'-P energy: -43.967 tors. eta vs tors. theta energy: -84.926 Dist. restrs. and SS energy: 4.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -1089.320410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.320410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.069885 (E_RNA) where: Base-Base interactions energy: -763.726 where: short stacking energy: -309.380 Base-Backbone interact. energy: -0.833 local terms energy: -329.511385 where: bonds (distance) C4'-P energy: -54.988 bonds (distance) P-C4' energy: -68.302 flat angles C4'-P-C4' energy: -80.975 flat angles P-C4'-P energy: -50.868 tors. eta vs tors. theta energy: -74.377 Dist. restrs. and SS energy: 4.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -1062.171461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.171461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.815676 (E_RNA) where: Base-Base interactions energy: -750.056 where: short stacking energy: -315.309 Base-Backbone interact. energy: 0.153 local terms energy: -315.912323 where: bonds (distance) C4'-P energy: -63.767 bonds (distance) P-C4' energy: -63.261 flat angles C4'-P-C4' energy: -69.281 flat angles P-C4'-P energy: -44.424 tors. eta vs tors. theta energy: -75.179 Dist. restrs. and SS energy: 3.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -987.132352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.132352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.860279 (E_RNA) where: Base-Base interactions energy: -697.411 where: short stacking energy: -298.087 Base-Backbone interact. energy: -3.417 local terms energy: -291.032473 where: bonds (distance) C4'-P energy: -58.482 bonds (distance) P-C4' energy: -53.696 flat angles C4'-P-C4' energy: -65.258 flat angles P-C4'-P energy: -37.297 tors. eta vs tors. theta energy: -76.299 Dist. restrs. and SS energy: 4.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -916.877932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.877932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.968322 (E_RNA) where: Base-Base interactions energy: -618.384 where: short stacking energy: -243.485 Base-Backbone interact. energy: 2.082 local terms energy: -301.666551 where: bonds (distance) C4'-P energy: -65.030 bonds (distance) P-C4' energy: -60.558 flat angles C4'-P-C4' energy: -67.186 flat angles P-C4'-P energy: -51.975 tors. eta vs tors. theta energy: -56.917 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1374.073349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.073349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.843232 (E_RNA) where: Base-Base interactions energy: -969.311 where: short stacking energy: -399.876 Base-Backbone interact. energy: 2.929 local terms energy: -408.461624 where: bonds (distance) C4'-P energy: -69.600 bonds (distance) P-C4' energy: -82.384 flat angles C4'-P-C4' energy: -90.478 flat angles P-C4'-P energy: -60.875 tors. eta vs tors. theta energy: -105.124 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1305.800016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.800016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.539279 (E_RNA) where: Base-Base interactions energy: -905.407 where: short stacking energy: -379.782 Base-Backbone interact. energy: -1.126 local terms energy: -403.006894 where: bonds (distance) C4'-P energy: -69.639 bonds (distance) P-C4' energy: -85.286 flat angles C4'-P-C4' energy: -84.335 flat angles P-C4'-P energy: -55.824 tors. eta vs tors. theta energy: -107.923 Dist. restrs. and SS energy: 3.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -1272.827841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.827841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.085273 (E_RNA) where: Base-Base interactions energy: -900.458 where: short stacking energy: -365.383 Base-Backbone interact. energy: 1.915 local terms energy: -378.541742 where: bonds (distance) C4'-P energy: -70.583 bonds (distance) P-C4' energy: -64.850 flat angles C4'-P-C4' energy: -77.202 flat angles P-C4'-P energy: -55.406 tors. eta vs tors. theta energy: -110.501 Dist. restrs. and SS energy: 4.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -1240.027854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.027854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.041877 (E_RNA) where: Base-Base interactions energy: -869.545 where: short stacking energy: -357.920 Base-Backbone interact. energy: -3.602 local terms energy: -367.894786 where: bonds (distance) C4'-P energy: -69.892 bonds (distance) P-C4' energy: -78.013 flat angles C4'-P-C4' energy: -76.098 flat angles P-C4'-P energy: -55.266 tors. eta vs tors. theta energy: -88.625 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -1198.917276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.917276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.321781 (E_RNA) where: Base-Base interactions energy: -844.854 where: short stacking energy: -325.305 Base-Backbone interact. energy: -3.628 local terms energy: -351.840280 where: bonds (distance) C4'-P energy: -72.141 bonds (distance) P-C4' energy: -64.762 flat angles C4'-P-C4' energy: -69.778 flat angles P-C4'-P energy: -54.162 tors. eta vs tors. theta energy: -90.997 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -1124.461016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.461016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.761021 (E_RNA) where: Base-Base interactions energy: -786.916 where: short stacking energy: -311.778 Base-Backbone interact. energy: -1.599 local terms energy: -338.246198 where: bonds (distance) C4'-P energy: -67.290 bonds (distance) P-C4' energy: -78.188 flat angles C4'-P-C4' energy: -76.487 flat angles P-C4'-P energy: -45.933 tors. eta vs tors. theta energy: -70.348 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -1160.252520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.252520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.099060 (E_RNA) where: Base-Base interactions energy: -836.371 where: short stacking energy: -319.135 Base-Backbone interact. energy: -1.413 local terms energy: -328.314778 where: bonds (distance) C4'-P energy: -58.919 bonds (distance) P-C4' energy: -62.059 flat angles C4'-P-C4' energy: -72.238 flat angles P-C4'-P energy: -49.792 tors. eta vs tors. theta energy: -85.307 Dist. restrs. and SS energy: 5.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -993.761356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.761356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.201399 (E_RNA) where: Base-Base interactions energy: -726.892 where: short stacking energy: -284.362 Base-Backbone interact. energy: -1.669 local terms energy: -267.640266 where: bonds (distance) C4'-P energy: -54.408 bonds (distance) P-C4' energy: -55.601 flat angles C4'-P-C4' energy: -59.295 flat angles P-C4'-P energy: -36.821 tors. eta vs tors. theta energy: -61.514 Dist. restrs. and SS energy: 2.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -994.900587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.900587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.679021 (E_RNA) where: Base-Base interactions energy: -701.231 where: short stacking energy: -284.848 Base-Backbone interact. energy: -1.323 local terms energy: -296.124909 where: bonds (distance) C4'-P energy: -55.484 bonds (distance) P-C4' energy: -66.852 flat angles C4'-P-C4' energy: -61.882 flat angles P-C4'-P energy: -35.851 tors. eta vs tors. theta energy: -76.055 Dist. restrs. and SS energy: 3.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -951.432484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.432484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.073153 (E_RNA) where: Base-Base interactions energy: -670.933 where: short stacking energy: -267.357 Base-Backbone interact. energy: -1.550 local terms energy: -284.590563 where: bonds (distance) C4'-P energy: -57.513 bonds (distance) P-C4' energy: -54.025 flat angles C4'-P-C4' energy: -53.790 flat angles P-C4'-P energy: -46.927 tors. eta vs tors. theta energy: -72.336 Dist. restrs. and SS energy: 5.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1372.276535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.276535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.405722 (E_RNA) where: Base-Base interactions energy: -982.807 where: short stacking energy: -398.275 Base-Backbone interact. energy: -1.713 local terms energy: -388.886301 where: bonds (distance) C4'-P energy: -78.640 bonds (distance) P-C4' energy: -54.687 flat angles C4'-P-C4' energy: -86.596 flat angles P-C4'-P energy: -63.272 tors. eta vs tors. theta energy: -105.691 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1320.822424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.822424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.562978 (E_RNA) where: Base-Base interactions energy: -937.458 where: short stacking energy: -401.765 Base-Backbone interact. energy: -2.412 local terms energy: -383.693497 where: bonds (distance) C4'-P energy: -69.399 bonds (distance) P-C4' energy: -72.004 flat angles C4'-P-C4' energy: -79.960 flat angles P-C4'-P energy: -56.080 tors. eta vs tors. theta energy: -106.250 Dist. restrs. and SS energy: 2.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -1294.197707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.197707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.836764 (E_RNA) where: Base-Base interactions energy: -907.141 where: short stacking energy: -387.321 Base-Backbone interact. energy: 1.134 local terms energy: -393.829143 where: bonds (distance) C4'-P energy: -74.007 bonds (distance) P-C4' energy: -78.198 flat angles C4'-P-C4' energy: -79.111 flat angles P-C4'-P energy: -59.819 tors. eta vs tors. theta energy: -102.694 Dist. restrs. and SS energy: 5.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -1263.368673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.368673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.838733 (E_RNA) where: Base-Base interactions energy: -906.265 where: short stacking energy: -367.512 Base-Backbone interact. energy: -1.212 local terms energy: -357.361545 where: bonds (distance) C4'-P energy: -60.389 bonds (distance) P-C4' energy: -69.853 flat angles C4'-P-C4' energy: -81.597 flat angles P-C4'-P energy: -45.578 tors. eta vs tors. theta energy: -99.944 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -1158.205276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.205276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.979564 (E_RNA) where: Base-Base interactions energy: -804.099 where: short stacking energy: -343.403 Base-Backbone interact. energy: -1.903 local terms energy: -352.977243 where: bonds (distance) C4'-P energy: -64.142 bonds (distance) P-C4' energy: -75.093 flat angles C4'-P-C4' energy: -74.112 flat angles P-C4'-P energy: -52.276 tors. eta vs tors. theta energy: -87.355 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -1112.841107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.841107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.082812 (E_RNA) where: Base-Base interactions energy: -792.129 where: short stacking energy: -311.143 Base-Backbone interact. energy: 0.444 local terms energy: -322.398156 where: bonds (distance) C4'-P energy: -60.994 bonds (distance) P-C4' energy: -54.829 flat angles C4'-P-C4' energy: -75.048 flat angles P-C4'-P energy: -46.187 tors. eta vs tors. theta energy: -85.341 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -1177.996634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.996634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.499550 (E_RNA) where: Base-Base interactions energy: -846.594 where: short stacking energy: -346.510 Base-Backbone interact. energy: -0.397 local terms energy: -334.508138 where: bonds (distance) C4'-P energy: -69.218 bonds (distance) P-C4' energy: -59.141 flat angles C4'-P-C4' energy: -75.811 flat angles P-C4'-P energy: -40.258 tors. eta vs tors. theta energy: -90.080 Dist. restrs. and SS energy: 3.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -1091.297579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.297579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.407618 (E_RNA) where: Base-Base interactions energy: -765.890 where: short stacking energy: -317.108 Base-Backbone interact. energy: 0.588 local terms energy: -329.106241 where: bonds (distance) C4'-P energy: -51.439 bonds (distance) P-C4' energy: -67.271 flat angles C4'-P-C4' energy: -71.870 flat angles P-C4'-P energy: -49.554 tors. eta vs tors. theta energy: -88.972 Dist. restrs. and SS energy: 3.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -1000.058438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.058438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.931773 (E_RNA) where: Base-Base interactions energy: -735.667 where: short stacking energy: -307.085 Base-Backbone interact. energy: -3.318 local terms energy: -267.947000 where: bonds (distance) C4'-P energy: -47.107 bonds (distance) P-C4' energy: -51.253 flat angles C4'-P-C4' energy: -60.507 flat angles P-C4'-P energy: -33.762 tors. eta vs tors. theta energy: -75.319 Dist. restrs. and SS energy: 6.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -982.589916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.589916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.701331 (E_RNA) where: Base-Base interactions energy: -705.766 where: short stacking energy: -296.769 Base-Backbone interact. energy: 2.242 local terms energy: -287.177699 where: bonds (distance) C4'-P energy: -38.653 bonds (distance) P-C4' energy: -65.193 flat angles C4'-P-C4' energy: -74.998 flat angles P-C4'-P energy: -31.499 tors. eta vs tors. theta energy: -76.835 Dist. restrs. and SS energy: 8.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1373.568723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.568723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.404668 (E_RNA) where: Base-Base interactions energy: -962.827 where: short stacking energy: -398.394 Base-Backbone interact. energy: 0.760 local terms energy: -412.337642 where: bonds (distance) C4'-P energy: -75.699 bonds (distance) P-C4' energy: -82.340 flat angles C4'-P-C4' energy: -86.630 flat angles P-C4'-P energy: -56.855 tors. eta vs tors. theta energy: -110.813 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1321.976041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.976041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.830781 (E_RNA) where: Base-Base interactions energy: -939.362 where: short stacking energy: -411.209 Base-Backbone interact. energy: -1.589 local terms energy: -386.879561 where: bonds (distance) C4'-P energy: -71.683 bonds (distance) P-C4' energy: -68.221 flat angles C4'-P-C4' energy: -81.623 flat angles P-C4'-P energy: -57.554 tors. eta vs tors. theta energy: -107.798 Dist. restrs. and SS energy: 5.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -1296.297566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.297566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.619327 (E_RNA) where: Base-Base interactions energy: -913.500 where: short stacking energy: -373.805 Base-Backbone interact. energy: -0.436 local terms energy: -383.683380 where: bonds (distance) C4'-P energy: -63.557 bonds (distance) P-C4' energy: -70.381 flat angles C4'-P-C4' energy: -86.836 flat angles P-C4'-P energy: -55.578 tors. eta vs tors. theta energy: -107.332 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -1231.117605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.117605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.311908 (E_RNA) where: Base-Base interactions energy: -883.479 where: short stacking energy: -355.605 Base-Backbone interact. energy: -0.273 local terms energy: -349.559452 where: bonds (distance) C4'-P energy: -66.756 bonds (distance) P-C4' energy: -71.296 flat angles C4'-P-C4' energy: -81.839 flat angles P-C4'-P energy: -42.196 tors. eta vs tors. theta energy: -87.472 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -1176.057757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.057757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.636816 (E_RNA) where: Base-Base interactions energy: -829.890 where: short stacking energy: -338.471 Base-Backbone interact. energy: -1.647 local terms energy: -346.099505 where: bonds (distance) C4'-P energy: -68.858 bonds (distance) P-C4' energy: -67.080 flat angles C4'-P-C4' energy: -82.514 flat angles P-C4'-P energy: -39.828 tors. eta vs tors. theta energy: -87.820 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -1118.351344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.351344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.939570 (E_RNA) where: Base-Base interactions energy: -784.460 where: short stacking energy: -322.833 Base-Backbone interact. energy: -0.361 local terms energy: -336.118752 where: bonds (distance) C4'-P energy: -71.586 bonds (distance) P-C4' energy: -62.652 flat angles C4'-P-C4' energy: -77.918 flat angles P-C4'-P energy: -46.119 tors. eta vs tors. theta energy: -77.844 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -1158.981885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.981885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.146511 (E_RNA) where: Base-Base interactions energy: -828.769 where: short stacking energy: -330.831 Base-Backbone interact. energy: -0.430 local terms energy: -333.948042 where: bonds (distance) C4'-P energy: -59.713 bonds (distance) P-C4' energy: -64.569 flat angles C4'-P-C4' energy: -77.000 flat angles P-C4'-P energy: -41.434 tors. eta vs tors. theta energy: -91.231 Dist. restrs. and SS energy: 4.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -1042.875718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.875718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.913877 (E_RNA) where: Base-Base interactions energy: -742.297 where: short stacking energy: -312.372 Base-Backbone interact. energy: -0.095 local terms energy: -311.522019 where: bonds (distance) C4'-P energy: -58.029 bonds (distance) P-C4' energy: -73.399 flat angles C4'-P-C4' energy: -61.835 flat angles P-C4'-P energy: -38.000 tors. eta vs tors. theta energy: -80.259 Dist. restrs. and SS energy: 11.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -1043.631323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.631323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.577004 (E_RNA) where: Base-Base interactions energy: -742.848 where: short stacking energy: -314.810 Base-Backbone interact. energy: -0.994 local terms energy: -305.734504 where: bonds (distance) C4'-P energy: -60.742 bonds (distance) P-C4' energy: -54.142 flat angles C4'-P-C4' energy: -67.531 flat angles P-C4'-P energy: -37.124 tors. eta vs tors. theta energy: -86.196 Dist. restrs. and SS energy: 5.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -931.975151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.975151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.186521 (E_RNA) where: Base-Base interactions energy: -666.601 where: short stacking energy: -256.112 Base-Backbone interact. energy: 1.081 local terms energy: -278.666424 where: bonds (distance) C4'-P energy: -48.460 bonds (distance) P-C4' energy: -62.786 flat angles C4'-P-C4' energy: -71.074 flat angles P-C4'-P energy: -37.562 tors. eta vs tors. theta energy: -58.784 Dist. restrs. and SS energy: 12.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1373.389693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.389693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.294533 (E_RNA) where: Base-Base interactions energy: -981.619 where: short stacking energy: -391.919 Base-Backbone interact. energy: -1.989 local terms energy: -390.686481 where: bonds (distance) C4'-P energy: -72.603 bonds (distance) P-C4' energy: -70.926 flat angles C4'-P-C4' energy: -85.591 flat angles P-C4'-P energy: -49.315 tors. eta vs tors. theta energy: -112.251 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1329.313451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.313451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.907819 (E_RNA) where: Base-Base interactions energy: -943.748 where: short stacking energy: -394.582 Base-Backbone interact. energy: -0.953 local terms energy: -387.206741 where: bonds (distance) C4'-P energy: -78.735 bonds (distance) P-C4' energy: -76.489 flat angles C4'-P-C4' energy: -78.920 flat angles P-C4'-P energy: -41.865 tors. eta vs tors. theta energy: -111.198 Dist. restrs. and SS energy: 2.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -1281.308058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.308058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.900861 (E_RNA) where: Base-Base interactions energy: -897.041 where: short stacking energy: -371.764 Base-Backbone interact. energy: -2.528 local terms energy: -384.331995 where: bonds (distance) C4'-P energy: -65.746 bonds (distance) P-C4' energy: -78.125 flat angles C4'-P-C4' energy: -82.182 flat angles P-C4'-P energy: -52.583 tors. eta vs tors. theta energy: -105.697 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -1235.693794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.693794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.865463 (E_RNA) where: Base-Base interactions energy: -865.429 where: short stacking energy: -346.989 Base-Backbone interact. energy: -0.137 local terms energy: -372.299097 where: bonds (distance) C4'-P energy: -65.052 bonds (distance) P-C4' energy: -74.702 flat angles C4'-P-C4' energy: -78.142 flat angles P-C4'-P energy: -51.559 tors. eta vs tors. theta energy: -102.844 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -1170.392272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.392272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.522173 (E_RNA) where: Base-Base interactions energy: -819.866 where: short stacking energy: -328.137 Base-Backbone interact. energy: -2.121 local terms energy: -351.535303 where: bonds (distance) C4'-P energy: -64.479 bonds (distance) P-C4' energy: -61.194 flat angles C4'-P-C4' energy: -79.809 flat angles P-C4'-P energy: -52.695 tors. eta vs tors. theta energy: -93.359 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -1086.942528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.942528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.249928 (E_RNA) where: Base-Base interactions energy: -779.697 where: short stacking energy: -298.632 Base-Backbone interact. energy: 0.368 local terms energy: -310.921617 where: bonds (distance) C4'-P energy: -61.582 bonds (distance) P-C4' energy: -72.663 flat angles C4'-P-C4' energy: -59.306 flat angles P-C4'-P energy: -46.280 tors. eta vs tors. theta energy: -71.091 Dist. restrs. and SS energy: 3.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -1139.965478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.965478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.266465 (E_RNA) where: Base-Base interactions energy: -807.515 where: short stacking energy: -325.157 Base-Backbone interact. energy: 2.167 local terms energy: -335.918394 where: bonds (distance) C4'-P energy: -54.226 bonds (distance) P-C4' energy: -78.998 flat angles C4'-P-C4' energy: -72.501 flat angles P-C4'-P energy: -41.212 tors. eta vs tors. theta energy: -88.981 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -1036.930195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.930195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.819054 (E_RNA) where: Base-Base interactions energy: -746.019 where: short stacking energy: -311.054 Base-Backbone interact. energy: -2.390 local terms energy: -292.410530 where: bonds (distance) C4'-P energy: -41.146 bonds (distance) P-C4' energy: -55.601 flat angles C4'-P-C4' energy: -74.040 flat angles P-C4'-P energy: -40.986 tors. eta vs tors. theta energy: -80.638 Dist. restrs. and SS energy: 3.889 (S_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: 396 Temperature: 1.300000 Total energy: -1018.286447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.286447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.513208 (E_RNA) where: Base-Base interactions energy: -731.498 where: short stacking energy: -311.136 Base-Backbone interact. energy: -0.565 local terms energy: -291.450205 where: bonds (distance) C4'-P energy: -60.477 bonds (distance) P-C4' energy: -59.763 flat angles C4'-P-C4' energy: -67.217 flat angles P-C4'-P energy: -29.665 tors. eta vs tors. theta energy: -74.329 Dist. restrs. and SS energy: 5.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -954.282410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.282410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.577029 (E_RNA) where: Base-Base interactions energy: -663.140 where: short stacking energy: -263.953 Base-Backbone interact. energy: -1.697 local terms energy: -292.740678 where: bonds (distance) C4'-P energy: -61.533 bonds (distance) P-C4' energy: -57.443 flat angles C4'-P-C4' energy: -66.148 flat angles P-C4'-P energy: -47.122 tors. eta vs tors. theta energy: -60.493 Dist. restrs. and SS energy: 3.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1376.101014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.101014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.538401 (E_RNA) where: Base-Base interactions energy: -973.375 where: short stacking energy: -395.620 Base-Backbone interact. energy: -1.081 local terms energy: -403.082473 where: bonds (distance) C4'-P energy: -69.940 bonds (distance) P-C4' energy: -74.353 flat angles C4'-P-C4' energy: -87.945 flat angles P-C4'-P energy: -59.807 tors. eta vs tors. theta energy: -111.038 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1307.091440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.091440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.840732 (E_RNA) where: Base-Base interactions energy: -923.729 where: short stacking energy: -372.512 Base-Backbone interact. energy: -0.323 local terms energy: -385.789330 where: bonds (distance) C4'-P energy: -71.552 bonds (distance) P-C4' energy: -79.230 flat angles C4'-P-C4' energy: -78.520 flat angles P-C4'-P energy: -54.389 tors. eta vs tors. theta energy: -102.098 Dist. restrs. and SS energy: 2.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -1301.023098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.023098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.300228 (E_RNA) where: Base-Base interactions energy: -921.902 where: short stacking energy: -381.255 Base-Backbone interact. energy: -1.152 local terms energy: -379.245976 where: bonds (distance) C4'-P energy: -69.775 bonds (distance) P-C4' energy: -64.371 flat angles C4'-P-C4' energy: -82.142 flat angles P-C4'-P energy: -58.455 tors. eta vs tors. theta energy: -104.503 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -1251.805823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.805823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.962519 (E_RNA) where: Base-Base interactions energy: -878.433 where: short stacking energy: -358.870 Base-Backbone interact. energy: -1.594 local terms energy: -373.935692 where: bonds (distance) C4'-P energy: -65.751 bonds (distance) P-C4' energy: -63.862 flat angles C4'-P-C4' energy: -80.409 flat angles P-C4'-P energy: -62.818 tors. eta vs tors. theta energy: -101.095 Dist. restrs. and SS energy: 2.157 (S_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: 397 Temperature: 1.100000 Total energy: -1211.936711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.936711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.590011 (E_RNA) where: Base-Base interactions energy: -838.742 where: short stacking energy: -357.326 Base-Backbone interact. energy: -0.073 local terms energy: -374.774365 where: bonds (distance) C4'-P energy: -71.765 bonds (distance) P-C4' energy: -72.245 flat angles C4'-P-C4' energy: -84.292 flat angles P-C4'-P energy: -49.003 tors. eta vs tors. theta energy: -97.469 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -1139.494104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.494104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.903548 (E_RNA) where: Base-Base interactions energy: -818.169 where: short stacking energy: -325.474 Base-Backbone interact. energy: -0.882 local terms energy: -322.851818 where: bonds (distance) C4'-P energy: -58.635 bonds (distance) P-C4' energy: -67.765 flat angles C4'-P-C4' energy: -62.311 flat angles P-C4'-P energy: -55.989 tors. eta vs tors. theta energy: -78.151 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -1146.862181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.862181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.407103 (E_RNA) where: Base-Base interactions energy: -822.419 where: short stacking energy: -324.789 Base-Backbone interact. energy: -2.226 local terms energy: -324.762212 where: bonds (distance) C4'-P energy: -53.723 bonds (distance) P-C4' energy: -64.050 flat angles C4'-P-C4' energy: -73.283 flat angles P-C4'-P energy: -41.490 tors. eta vs tors. theta energy: -92.217 Dist. restrs. and SS energy: 2.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -1044.149732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.149732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.299989 (E_RNA) where: Base-Base interactions energy: -729.951 where: short stacking energy: -308.551 Base-Backbone interact. energy: -1.958 local terms energy: -316.390318 where: bonds (distance) C4'-P energy: -59.874 bonds (distance) P-C4' energy: -68.894 flat angles C4'-P-C4' energy: -68.425 flat angles P-C4'-P energy: -48.457 tors. eta vs tors. theta energy: -70.740 Dist. restrs. and SS energy: 4.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -1021.693874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.693874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.099167 (E_RNA) where: Base-Base interactions energy: -705.138 where: short stacking energy: -291.432 Base-Backbone interact. energy: 1.987 local terms energy: -322.948630 where: bonds (distance) C4'-P energy: -63.801 bonds (distance) P-C4' energy: -61.603 flat angles C4'-P-C4' energy: -74.546 flat angles P-C4'-P energy: -45.467 tors. eta vs tors. theta energy: -77.532 Dist. restrs. and SS energy: 4.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -920.491424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.491424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.401190 (E_RNA) where: Base-Base interactions energy: -641.070 where: short stacking energy: -252.653 Base-Backbone interact. energy: -2.303 local terms energy: -280.028466 where: bonds (distance) C4'-P energy: -64.441 bonds (distance) P-C4' energy: -59.185 flat angles C4'-P-C4' energy: -65.733 flat angles P-C4'-P energy: -34.375 tors. eta vs tors. theta energy: -56.295 Dist. restrs. and SS energy: 2.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1366.141016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.141016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.990426 (E_RNA) where: Base-Base interactions energy: -975.228 where: short stacking energy: -408.339 Base-Backbone interact. energy: -2.314 local terms energy: -389.448123 where: bonds (distance) C4'-P energy: -66.273 bonds (distance) P-C4' energy: -75.656 flat angles C4'-P-C4' energy: -83.496 flat angles P-C4'-P energy: -58.480 tors. eta vs tors. theta energy: -105.543 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1319.958509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.958509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.388404 (E_RNA) where: Base-Base interactions energy: -934.589 where: short stacking energy: -380.176 Base-Backbone interact. energy: -1.276 local terms energy: -386.523903 where: bonds (distance) C4'-P energy: -74.541 bonds (distance) P-C4' energy: -80.710 flat angles C4'-P-C4' energy: -74.679 flat angles P-C4'-P energy: -49.669 tors. eta vs tors. theta energy: -106.925 Dist. restrs. and SS energy: 2.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -1292.588673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.588673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.679473 (E_RNA) where: Base-Base interactions energy: -919.737 where: short stacking energy: -364.420 Base-Backbone interact. energy: -2.330 local terms energy: -371.611847 where: bonds (distance) C4'-P energy: -76.309 bonds (distance) P-C4' energy: -75.897 flat angles C4'-P-C4' energy: -76.721 flat angles P-C4'-P energy: -43.490 tors. eta vs tors. theta energy: -99.195 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -1243.066090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.066090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.698094 (E_RNA) where: Base-Base interactions energy: -894.969 where: short stacking energy: -345.755 Base-Backbone interact. energy: 0.194 local terms energy: -349.922987 where: bonds (distance) C4'-P energy: -60.549 bonds (distance) P-C4' energy: -70.998 flat angles C4'-P-C4' energy: -73.869 flat angles P-C4'-P energy: -40.008 tors. eta vs tors. theta energy: -104.498 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -1168.603787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.603787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.003554 (E_RNA) where: Base-Base interactions energy: -821.554 where: short stacking energy: -335.038 Base-Backbone interact. energy: -0.982 local terms energy: -348.467460 where: bonds (distance) C4'-P energy: -61.740 bonds (distance) P-C4' energy: -64.532 flat angles C4'-P-C4' energy: -77.906 flat angles P-C4'-P energy: -55.826 tors. eta vs tors. theta energy: -88.464 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -1142.678159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.678159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.146285 (E_RNA) where: Base-Base interactions energy: -800.013 where: short stacking energy: -324.174 Base-Backbone interact. energy: 3.685 local terms energy: -348.818793 where: bonds (distance) C4'-P energy: -72.698 bonds (distance) P-C4' energy: -62.961 flat angles C4'-P-C4' energy: -83.601 flat angles P-C4'-P energy: -50.426 tors. eta vs tors. theta energy: -79.132 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -1150.316366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.316366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.872464 (E_RNA) where: Base-Base interactions energy: -812.595 where: short stacking energy: -334.211 Base-Backbone interact. energy: -1.787 local terms energy: -339.490449 where: bonds (distance) C4'-P energy: -66.400 bonds (distance) P-C4' energy: -70.327 flat angles C4'-P-C4' energy: -72.673 flat angles P-C4'-P energy: -38.523 tors. eta vs tors. theta energy: -91.568 Dist. restrs. and SS energy: 3.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -1013.639633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.639633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.376469 (E_RNA) where: Base-Base interactions energy: -701.682 where: short stacking energy: -277.056 Base-Backbone interact. energy: 2.211 local terms energy: -319.905694 where: bonds (distance) C4'-P energy: -62.721 bonds (distance) P-C4' energy: -70.718 flat angles C4'-P-C4' energy: -66.246 flat angles P-C4'-P energy: -58.294 tors. eta vs tors. theta energy: -61.926 Dist. restrs. and SS energy: 5.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -1047.399483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.399483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.203994 (E_RNA) where: Base-Base interactions energy: -778.223 where: short stacking energy: -307.757 Base-Backbone interact. energy: -1.356 local terms energy: -270.624689 where: bonds (distance) C4'-P energy: -48.517 bonds (distance) P-C4' energy: -50.686 flat angles C4'-P-C4' energy: -63.138 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -81.494 Dist. restrs. and SS energy: 2.805 (S_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: 398 Temperature: 1.350000 Total energy: -907.888959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.888959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.278830 (E_RNA) where: Base-Base interactions energy: -648.329 where: short stacking energy: -247.336 Base-Backbone interact. energy: -1.565 local terms energy: -260.385618 where: bonds (distance) C4'-P energy: -54.094 bonds (distance) P-C4' energy: -57.543 flat angles C4'-P-C4' energy: -67.925 flat angles P-C4'-P energy: -30.598 tors. eta vs tors. theta energy: -50.226 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1361.564621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.564621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.488657 (E_RNA) where: Base-Base interactions energy: -961.955 where: short stacking energy: -415.204 Base-Backbone interact. energy: -2.467 local terms energy: -398.065753 where: bonds (distance) C4'-P energy: -70.488 bonds (distance) P-C4' energy: -75.528 flat angles C4'-P-C4' energy: -88.074 flat angles P-C4'-P energy: -53.154 tors. eta vs tors. theta energy: -110.822 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1327.124721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.124721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.495109 (E_RNA) where: Base-Base interactions energy: -935.849 where: short stacking energy: -382.557 Base-Backbone interact. energy: 0.503 local terms energy: -393.148664 where: bonds (distance) C4'-P energy: -72.060 bonds (distance) P-C4' energy: -72.327 flat angles C4'-P-C4' energy: -86.952 flat angles P-C4'-P energy: -55.318 tors. eta vs tors. theta energy: -106.492 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -1273.149370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.149370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.401553 (E_RNA) where: Base-Base interactions energy: -903.097 where: short stacking energy: -375.774 Base-Backbone interact. energy: -1.410 local terms energy: -369.894750 where: bonds (distance) C4'-P energy: -60.380 bonds (distance) P-C4' energy: -69.193 flat angles C4'-P-C4' energy: -88.645 flat angles P-C4'-P energy: -49.293 tors. eta vs tors. theta energy: -102.383 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -1261.675525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.675525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.124709 (E_RNA) where: Base-Base interactions energy: -899.953 where: short stacking energy: -373.292 Base-Backbone interact. energy: 1.113 local terms energy: -366.285477 where: bonds (distance) C4'-P energy: -73.069 bonds (distance) P-C4' energy: -65.263 flat angles C4'-P-C4' energy: -77.212 flat angles P-C4'-P energy: -43.369 tors. eta vs tors. theta energy: -107.372 Dist. restrs. and SS energy: 3.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -1199.881787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.881787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.021539 (E_RNA) where: Base-Base interactions energy: -832.713 where: short stacking energy: -344.039 Base-Backbone interact. energy: -2.264 local terms energy: -367.044151 where: bonds (distance) C4'-P energy: -73.979 bonds (distance) P-C4' energy: -63.004 flat angles C4'-P-C4' energy: -79.653 flat angles P-C4'-P energy: -55.600 tors. eta vs tors. theta energy: -94.808 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -1114.578069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.578069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.017986 (E_RNA) where: Base-Base interactions energy: -790.635 where: short stacking energy: -333.908 Base-Backbone interact. energy: -1.047 local terms energy: -324.335346 where: bonds (distance) C4'-P energy: -67.803 bonds (distance) P-C4' energy: -55.332 flat angles C4'-P-C4' energy: -76.839 flat angles P-C4'-P energy: -46.766 tors. eta vs tors. theta energy: -77.595 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -1143.617623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.617623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.355832 (E_RNA) where: Base-Base interactions energy: -819.579 where: short stacking energy: -318.837 Base-Backbone interact. energy: 0.027 local terms energy: -325.804181 where: bonds (distance) C4'-P energy: -63.151 bonds (distance) P-C4' energy: -62.263 flat angles C4'-P-C4' energy: -72.214 flat angles P-C4'-P energy: -38.673 tors. eta vs tors. theta energy: -89.502 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -1075.191510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.191510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.013567 (E_RNA) where: Base-Base interactions energy: -764.167 where: short stacking energy: -308.522 Base-Backbone interact. energy: -2.138 local terms energy: -310.708587 where: bonds (distance) C4'-P energy: -62.089 bonds (distance) P-C4' energy: -58.385 flat angles C4'-P-C4' energy: -70.767 flat angles P-C4'-P energy: -43.626 tors. eta vs tors. theta energy: -75.842 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -993.684022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.684022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.484174 (E_RNA) where: Base-Base interactions energy: -696.189 where: short stacking energy: -274.695 Base-Backbone interact. energy: -0.115 local terms energy: -304.181098 where: bonds (distance) C4'-P energy: -71.607 bonds (distance) P-C4' energy: -68.746 flat angles C4'-P-C4' energy: -65.629 flat angles P-C4'-P energy: -42.297 tors. eta vs tors. theta energy: -55.902 Dist. restrs. and SS energy: 6.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -938.828901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.828901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.985929 (E_RNA) where: Base-Base interactions energy: -667.804 where: short stacking energy: -272.014 Base-Backbone interact. energy: -1.013 local terms energy: -278.168754 where: bonds (distance) C4'-P energy: -53.647 bonds (distance) P-C4' energy: -60.925 flat angles C4'-P-C4' energy: -57.034 flat angles P-C4'-P energy: -38.759 tors. eta vs tors. theta energy: -67.804 Dist. restrs. and SS energy: 8.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1338.841373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.841373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.653205 (E_RNA) where: Base-Base interactions energy: -931.087 where: short stacking energy: -388.844 Base-Backbone interact. energy: -3.155 local terms energy: -405.411076 where: bonds (distance) C4'-P energy: -75.793 bonds (distance) P-C4' energy: -77.602 flat angles C4'-P-C4' energy: -87.801 flat angles P-C4'-P energy: -53.675 tors. eta vs tors. theta energy: -110.541 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -1337.902967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.902967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.647322 (E_RNA) where: Base-Base interactions energy: -936.622 where: short stacking energy: -395.618 Base-Backbone interact. energy: -3.089 local terms energy: -398.937000 where: bonds (distance) C4'-P energy: -70.065 bonds (distance) P-C4' energy: -82.056 flat angles C4'-P-C4' energy: -84.794 flat angles P-C4'-P energy: -55.109 tors. eta vs tors. theta energy: -106.913 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -1312.220750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.220750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.554215 (E_RNA) where: Base-Base interactions energy: -913.583 where: short stacking energy: -385.212 Base-Backbone interact. energy: -3.415 local terms energy: -396.555897 where: bonds (distance) C4'-P energy: -81.079 bonds (distance) P-C4' energy: -72.838 flat angles C4'-P-C4' energy: -86.869 flat angles P-C4'-P energy: -47.738 tors. eta vs tors. theta energy: -108.033 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -1254.880996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.880996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.598603 (E_RNA) where: Base-Base interactions energy: -901.790 where: short stacking energy: -373.176 Base-Backbone interact. energy: -2.799 local terms energy: -353.009702 where: bonds (distance) C4'-P energy: -60.002 bonds (distance) P-C4' energy: -66.053 flat angles C4'-P-C4' energy: -76.854 flat angles P-C4'-P energy: -58.504 tors. eta vs tors. theta energy: -91.596 Dist. restrs. and SS energy: 2.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -1140.364179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.364179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.227586 (E_RNA) where: Base-Base interactions energy: -816.502 where: short stacking energy: -353.312 Base-Backbone interact. energy: 0.793 local terms energy: -326.519167 where: bonds (distance) C4'-P energy: -63.393 bonds (distance) P-C4' energy: -64.562 flat angles C4'-P-C4' energy: -81.814 flat angles P-C4'-P energy: -35.073 tors. eta vs tors. theta energy: -81.677 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -1112.063169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.063169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.614263 (E_RNA) where: Base-Base interactions energy: -770.258 where: short stacking energy: -324.941 Base-Backbone interact. energy: -1.512 local terms energy: -341.844611 where: bonds (distance) C4'-P energy: -70.438 bonds (distance) P-C4' energy: -75.605 flat angles C4'-P-C4' energy: -74.499 flat angles P-C4'-P energy: -39.685 tors. eta vs tors. theta energy: -81.618 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -1126.330136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.330136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.436017 (E_RNA) where: Base-Base interactions energy: -782.595 where: short stacking energy: -308.296 Base-Backbone interact. energy: -1.932 local terms energy: -343.908815 where: bonds (distance) C4'-P energy: -66.308 bonds (distance) P-C4' energy: -79.441 flat angles C4'-P-C4' energy: -67.670 flat angles P-C4'-P energy: -39.705 tors. eta vs tors. theta energy: -90.785 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -1040.883703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.883703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.647236 (E_RNA) where: Base-Base interactions energy: -727.095 where: short stacking energy: -281.596 Base-Backbone interact. energy: 0.815 local terms energy: -316.367571 where: bonds (distance) C4'-P energy: -68.960 bonds (distance) P-C4' energy: -68.121 flat angles C4'-P-C4' energy: -66.641 flat angles P-C4'-P energy: -40.054 tors. eta vs tors. theta energy: -72.592 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -978.640668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.640668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.605363 (E_RNA) where: Base-Base interactions energy: -698.295 where: short stacking energy: -281.761 Base-Backbone interact. energy: -2.538 local terms energy: -281.772945 where: bonds (distance) C4'-P energy: -59.531 bonds (distance) P-C4' energy: -61.472 flat angles C4'-P-C4' energy: -61.068 flat angles P-C4'-P energy: -31.966 tors. eta vs tors. theta energy: -67.736 Dist. restrs. and SS energy: 3.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -950.560341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.560341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.290620 (E_RNA) where: Base-Base interactions energy: -674.616 where: short stacking energy: -259.354 Base-Backbone interact. energy: -1.499 local terms energy: -277.175595 where: bonds (distance) C4'-P energy: -57.143 bonds (distance) P-C4' energy: -56.224 flat angles C4'-P-C4' energy: -79.642 flat angles P-C4'-P energy: -35.812 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1340.147822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.147822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.138324 (E_RNA) where: Base-Base interactions energy: -936.298 where: short stacking energy: -391.749 Base-Backbone interact. energy: -0.676 local terms energy: -406.163908 where: bonds (distance) C4'-P energy: -75.452 bonds (distance) P-C4' energy: -70.860 flat angles C4'-P-C4' energy: -88.266 flat angles P-C4'-P energy: -62.880 tors. eta vs tors. theta energy: -108.707 Dist. restrs. and SS energy: 2.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1308.302740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.302740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.313821 (E_RNA) where: Base-Base interactions energy: -907.039 where: short stacking energy: -374.366 Base-Backbone interact. energy: -1.229 local terms energy: -401.045010 where: bonds (distance) C4'-P energy: -70.842 bonds (distance) P-C4' energy: -81.309 flat angles C4'-P-C4' energy: -84.350 flat angles P-C4'-P energy: -55.915 tors. eta vs tors. theta energy: -108.629 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -1322.264635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.264635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.284951 (E_RNA) where: Base-Base interactions energy: -951.360 where: short stacking energy: -395.304 Base-Backbone interact. energy: -3.348 local terms energy: -368.576852 where: bonds (distance) C4'-P energy: -72.701 bonds (distance) P-C4' energy: -58.349 flat angles C4'-P-C4' energy: -80.049 flat angles P-C4'-P energy: -57.176 tors. eta vs tors. theta energy: -100.302 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -1252.893907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.893907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.191033 (E_RNA) where: Base-Base interactions energy: -904.195 where: short stacking energy: -371.619 Base-Backbone interact. energy: -1.124 local terms energy: -348.871853 where: bonds (distance) C4'-P energy: -58.600 bonds (distance) P-C4' energy: -62.578 flat angles C4'-P-C4' energy: -74.488 flat angles P-C4'-P energy: -46.836 tors. eta vs tors. theta energy: -106.370 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -1163.740230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.740230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.851094 (E_RNA) where: Base-Base interactions energy: -807.749 where: short stacking energy: -338.858 Base-Backbone interact. energy: 0.859 local terms energy: -361.961850 where: bonds (distance) C4'-P energy: -62.144 bonds (distance) P-C4' energy: -78.406 flat angles C4'-P-C4' energy: -84.280 flat angles P-C4'-P energy: -47.276 tors. eta vs tors. theta energy: -89.856 Dist. restrs. and SS energy: 5.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -1127.009798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.009798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.194424 (E_RNA) where: Base-Base interactions energy: -800.439 where: short stacking energy: -334.089 Base-Backbone interact. energy: -1.753 local terms energy: -328.002081 where: bonds (distance) C4'-P energy: -60.823 bonds (distance) P-C4' energy: -60.500 flat angles C4'-P-C4' energy: -71.102 flat angles P-C4'-P energy: -46.301 tors. eta vs tors. theta energy: -89.275 Dist. restrs. and SS energy: 3.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -1086.341379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.341379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.625922 (E_RNA) where: Base-Base interactions energy: -755.299 where: short stacking energy: -325.632 Base-Backbone interact. energy: -1.012 local terms energy: -331.315862 where: bonds (distance) C4'-P energy: -58.692 bonds (distance) P-C4' energy: -68.885 flat angles C4'-P-C4' energy: -69.290 flat angles P-C4'-P energy: -55.800 tors. eta vs tors. theta energy: -78.649 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -1067.453231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.453231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.275141 (E_RNA) where: Base-Base interactions energy: -766.147 where: short stacking energy: -298.211 Base-Backbone interact. energy: -0.810 local terms energy: -302.318109 where: bonds (distance) C4'-P energy: -52.852 bonds (distance) P-C4' energy: -61.846 flat angles C4'-P-C4' energy: -73.973 flat angles P-C4'-P energy: -43.793 tors. eta vs tors. theta energy: -69.854 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -981.929529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.929529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.210608 (E_RNA) where: Base-Base interactions energy: -683.167 where: short stacking energy: -283.170 Base-Backbone interact. energy: -0.812 local terms energy: -302.230974 where: bonds (distance) C4'-P energy: -62.316 bonds (distance) P-C4' energy: -75.365 flat angles C4'-P-C4' energy: -65.052 flat angles P-C4'-P energy: -40.100 tors. eta vs tors. theta energy: -59.398 Dist. restrs. and SS energy: 4.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -949.424627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.424627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.404890 (E_RNA) where: Base-Base interactions energy: -679.987 where: short stacking energy: -258.593 Base-Backbone interact. energy: -0.369 local terms energy: -275.049131 where: bonds (distance) C4'-P energy: -56.055 bonds (distance) P-C4' energy: -63.579 flat angles C4'-P-C4' energy: -55.573 flat angles P-C4'-P energy: -36.123 tors. eta vs tors. theta energy: -63.720 Dist. restrs. and SS energy: 5.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1342.327924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.327924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.582590 (E_RNA) where: Base-Base interactions energy: -950.089 where: short stacking energy: -379.634 Base-Backbone interact. energy: -1.204 local terms energy: -392.289591 where: bonds (distance) C4'-P energy: -71.999 bonds (distance) P-C4' energy: -80.794 flat angles C4'-P-C4' energy: -79.789 flat angles P-C4'-P energy: -50.639 tors. eta vs tors. theta energy: -109.069 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -1297.948073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.948073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.723882 (E_RNA) where: Base-Base interactions energy: -913.145 where: short stacking energy: -389.219 Base-Backbone interact. energy: 0.320 local terms energy: -385.898609 where: bonds (distance) C4'-P energy: -57.911 bonds (distance) P-C4' energy: -76.087 flat angles C4'-P-C4' energy: -84.281 flat angles P-C4'-P energy: -63.631 tors. eta vs tors. theta energy: -103.989 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -1334.398875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.398875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.153236 (E_RNA) where: Base-Base interactions energy: -937.140 where: short stacking energy: -386.103 Base-Backbone interact. energy: -2.219 local terms energy: -395.794525 where: bonds (distance) C4'-P energy: -75.003 bonds (distance) P-C4' energy: -69.524 flat angles C4'-P-C4' energy: -86.099 flat angles P-C4'-P energy: -51.552 tors. eta vs tors. theta energy: -113.615 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -1254.828156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.828156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.313649 (E_RNA) where: Base-Base interactions energy: -874.443 where: short stacking energy: -378.221 Base-Backbone interact. energy: -0.504 local terms energy: -382.365813 where: bonds (distance) C4'-P energy: -67.206 bonds (distance) P-C4' energy: -78.952 flat angles C4'-P-C4' energy: -83.712 flat angles P-C4'-P energy: -48.378 tors. eta vs tors. theta energy: -104.118 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -1190.439690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.439690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.575713 (E_RNA) where: Base-Base interactions energy: -840.788 where: short stacking energy: -343.994 Base-Backbone interact. energy: -0.371 local terms energy: -350.417180 where: bonds (distance) C4'-P energy: -69.344 bonds (distance) P-C4' energy: -63.487 flat angles C4'-P-C4' energy: -69.921 flat angles P-C4'-P energy: -49.505 tors. eta vs tors. theta energy: -98.160 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -1120.413268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.413268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.324127 (E_RNA) where: Base-Base interactions energy: -789.581 where: short stacking energy: -327.147 Base-Backbone interact. energy: -2.434 local terms energy: -329.309473 where: bonds (distance) C4'-P energy: -55.431 bonds (distance) P-C4' energy: -65.489 flat angles C4'-P-C4' energy: -77.859 flat angles P-C4'-P energy: -42.563 tors. eta vs tors. theta energy: -87.968 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -1091.648762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.648762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.837589 (E_RNA) where: Base-Base interactions energy: -777.876 where: short stacking energy: -315.350 Base-Backbone interact. energy: -2.052 local terms energy: -313.910070 where: bonds (distance) C4'-P energy: -55.724 bonds (distance) P-C4' energy: -64.424 flat angles C4'-P-C4' energy: -70.798 flat angles P-C4'-P energy: -42.256 tors. eta vs tors. theta energy: -80.709 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -1058.622818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.622818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.397514 (E_RNA) where: Base-Base interactions energy: -739.359 where: short stacking energy: -309.537 Base-Backbone interact. energy: -1.846 local terms energy: -320.192723 where: bonds (distance) C4'-P energy: -60.315 bonds (distance) P-C4' energy: -72.390 flat angles C4'-P-C4' energy: -67.152 flat angles P-C4'-P energy: -39.391 tors. eta vs tors. theta energy: -80.945 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -987.846112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.846112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.147328 (E_RNA) where: Base-Base interactions energy: -694.594 where: short stacking energy: -273.003 Base-Backbone interact. energy: -1.713 local terms energy: -297.840094 where: bonds (distance) C4'-P energy: -59.133 bonds (distance) P-C4' energy: -70.325 flat angles C4'-P-C4' energy: -73.079 flat angles P-C4'-P energy: -33.007 tors. eta vs tors. theta energy: -62.296 Dist. restrs. and SS energy: 6.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -964.242714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.242714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.217342 (E_RNA) where: Base-Base interactions energy: -684.562 where: short stacking energy: -277.534 Base-Backbone interact. energy: -0.074 local terms energy: -288.581387 where: bonds (distance) C4'-P energy: -54.349 bonds (distance) P-C4' energy: -70.362 flat angles C4'-P-C4' energy: -66.427 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -72.206 Dist. restrs. and SS energy: 8.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1363.655317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.655317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.995709 (E_RNA) where: Base-Base interactions energy: -966.636 where: short stacking energy: -397.082 Base-Backbone interact. energy: -2.820 local terms energy: -395.539892 where: bonds (distance) C4'-P energy: -79.125 bonds (distance) P-C4' energy: -70.014 flat angles C4'-P-C4' energy: -82.373 flat angles P-C4'-P energy: -55.929 tors. eta vs tors. theta energy: -108.099 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -1310.534769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.534769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.994723 (E_RNA) where: Base-Base interactions energy: -917.412 where: short stacking energy: -400.713 Base-Backbone interact. energy: -3.122 local terms energy: -391.460130 where: bonds (distance) C4'-P energy: -73.139 bonds (distance) P-C4' energy: -73.572 flat angles C4'-P-C4' energy: -74.265 flat angles P-C4'-P energy: -64.543 tors. eta vs tors. theta energy: -105.942 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -1293.207502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.207502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.900120 (E_RNA) where: Base-Base interactions energy: -929.201 where: short stacking energy: -383.474 Base-Backbone interact. energy: -0.185 local terms energy: -364.514507 where: bonds (distance) C4'-P energy: -70.213 bonds (distance) P-C4' energy: -79.366 flat angles C4'-P-C4' energy: -68.701 flat angles P-C4'-P energy: -51.672 tors. eta vs tors. theta energy: -94.563 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -1221.734718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.734718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.688078 (E_RNA) where: Base-Base interactions energy: -858.848 where: short stacking energy: -348.771 Base-Backbone interact. energy: -0.927 local terms energy: -364.913134 where: bonds (distance) C4'-P energy: -71.806 bonds (distance) P-C4' energy: -71.261 flat angles C4'-P-C4' energy: -77.838 flat angles P-C4'-P energy: -49.142 tors. eta vs tors. theta energy: -94.866 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -1233.171510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.171510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.465439 (E_RNA) where: Base-Base interactions energy: -875.087 where: short stacking energy: -342.114 Base-Backbone interact. energy: -0.154 local terms energy: -360.225215 where: bonds (distance) C4'-P energy: -55.911 bonds (distance) P-C4' energy: -68.226 flat angles C4'-P-C4' energy: -74.526 flat angles P-C4'-P energy: -54.302 tors. eta vs tors. theta energy: -107.259 Dist. restrs. and SS energy: 2.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -1108.215429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.215429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.317536 (E_RNA) where: Base-Base interactions energy: -800.805 where: short stacking energy: -325.037 Base-Backbone interact. energy: -0.333 local terms energy: -308.179068 where: bonds (distance) C4'-P energy: -54.059 bonds (distance) P-C4' energy: -65.854 flat angles C4'-P-C4' energy: -68.660 flat angles P-C4'-P energy: -55.428 tors. eta vs tors. theta energy: -64.179 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -1095.773802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.773802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.483513 (E_RNA) where: Base-Base interactions energy: -745.013 where: short stacking energy: -323.462 Base-Backbone interact. energy: 0.113 local terms energy: -353.584195 where: bonds (distance) C4'-P energy: -57.678 bonds (distance) P-C4' energy: -75.836 flat angles C4'-P-C4' energy: -77.034 flat angles P-C4'-P energy: -46.251 tors. eta vs tors. theta energy: -96.785 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -1041.936110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.936110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.037459 (E_RNA) where: Base-Base interactions energy: -733.106 where: short stacking energy: -294.937 Base-Backbone interact. energy: -0.497 local terms energy: -309.434492 where: bonds (distance) C4'-P energy: -50.303 bonds (distance) P-C4' energy: -70.182 flat angles C4'-P-C4' energy: -63.383 flat angles P-C4'-P energy: -49.556 tors. eta vs tors. theta energy: -76.010 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -973.699118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.699118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.545611 (E_RNA) where: Base-Base interactions energy: -698.096 where: short stacking energy: -273.357 Base-Backbone interact. energy: 1.653 local terms energy: -285.102490 where: bonds (distance) C4'-P energy: -55.213 bonds (distance) P-C4' energy: -56.538 flat angles C4'-P-C4' energy: -59.713 flat angles P-C4'-P energy: -43.004 tors. eta vs tors. theta energy: -70.635 Dist. restrs. and SS energy: 7.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -986.831378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.831378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.525755 (E_RNA) where: Base-Base interactions energy: -692.326 where: short stacking energy: -269.644 Base-Backbone interact. energy: -1.001 local terms energy: -298.198893 where: bonds (distance) C4'-P energy: -47.392 bonds (distance) P-C4' energy: -71.414 flat angles C4'-P-C4' energy: -66.001 flat angles P-C4'-P energy: -42.469 tors. eta vs tors. theta energy: -70.923 Dist. restrs. and SS energy: 4.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1343.891630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.891630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.138441 (E_RNA) where: Base-Base interactions energy: -949.751 where: short stacking energy: -397.942 Base-Backbone interact. energy: 0.517 local terms energy: -395.904224 where: bonds (distance) C4'-P energy: -70.611 bonds (distance) P-C4' energy: -70.238 flat angles C4'-P-C4' energy: -85.281 flat angles P-C4'-P energy: -57.161 tors. eta vs tors. theta energy: -112.614 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1311.339798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.339798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.972623 (E_RNA) where: Base-Base interactions energy: -923.149 where: short stacking energy: -390.764 Base-Backbone interact. energy: -0.242 local terms energy: -388.581089 where: bonds (distance) C4'-P energy: -79.638 bonds (distance) P-C4' energy: -67.714 flat angles C4'-P-C4' energy: -82.898 flat angles P-C4'-P energy: -49.692 tors. eta vs tors. theta energy: -108.639 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -1308.087105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.087105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.983413 (E_RNA) where: Base-Base interactions energy: -946.688 where: short stacking energy: -379.579 Base-Backbone interact. energy: -2.407 local terms energy: -359.887654 where: bonds (distance) C4'-P energy: -61.785 bonds (distance) P-C4' energy: -71.961 flat angles C4'-P-C4' energy: -80.937 flat angles P-C4'-P energy: -50.370 tors. eta vs tors. theta energy: -94.835 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -1213.956550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.956550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.190036 (E_RNA) where: Base-Base interactions energy: -849.151 where: short stacking energy: -348.401 Base-Backbone interact. energy: -1.140 local terms energy: -366.899179 where: bonds (distance) C4'-P energy: -72.284 bonds (distance) P-C4' energy: -65.398 flat angles C4'-P-C4' energy: -81.973 flat angles P-C4'-P energy: -50.903 tors. eta vs tors. theta energy: -96.341 Dist. restrs. and SS energy: 3.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -1205.770354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.770354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.392028 (E_RNA) where: Base-Base interactions energy: -845.649 where: short stacking energy: -355.393 Base-Backbone interact. energy: 0.206 local terms energy: -362.949113 where: bonds (distance) C4'-P energy: -64.925 bonds (distance) P-C4' energy: -78.417 flat angles C4'-P-C4' energy: -78.498 flat angles P-C4'-P energy: -44.217 tors. eta vs tors. theta energy: -96.892 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -1115.428391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.428391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.893995 (E_RNA) where: Base-Base interactions energy: -791.700 where: short stacking energy: -313.018 Base-Backbone interact. energy: -1.952 local terms energy: -323.242135 where: bonds (distance) C4'-P energy: -71.015 bonds (distance) P-C4' energy: -61.417 flat angles C4'-P-C4' energy: -70.719 flat angles P-C4'-P energy: -44.181 tors. eta vs tors. theta energy: -75.910 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -1061.622085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.622085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.558149 (E_RNA) where: Base-Base interactions energy: -746.558 where: short stacking energy: -298.824 Base-Backbone interact. energy: -1.317 local terms energy: -315.682968 where: bonds (distance) C4'-P energy: -66.626 bonds (distance) P-C4' energy: -68.684 flat angles C4'-P-C4' energy: -75.087 flat angles P-C4'-P energy: -34.071 tors. eta vs tors. theta energy: -71.215 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -1047.499624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.499624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.201533 (E_RNA) where: Base-Base interactions energy: -741.747 where: short stacking energy: -302.086 Base-Backbone interact. energy: -1.530 local terms energy: -308.924828 where: bonds (distance) C4'-P energy: -58.162 bonds (distance) P-C4' energy: -69.380 flat angles C4'-P-C4' energy: -66.079 flat angles P-C4'-P energy: -38.466 tors. eta vs tors. theta energy: -76.838 Dist. restrs. and SS energy: 4.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -986.591928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.591928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.544345 (E_RNA) where: Base-Base interactions energy: -683.118 where: short stacking energy: -286.500 Base-Backbone interact. energy: 0.529 local terms energy: -309.955515 where: bonds (distance) C4'-P energy: -53.583 bonds (distance) P-C4' energy: -74.177 flat angles C4'-P-C4' energy: -67.049 flat angles P-C4'-P energy: -39.683 tors. eta vs tors. theta energy: -75.463 Dist. restrs. and SS energy: 5.952 (S_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: 404 Temperature: 1.350000 Total energy: -992.851530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.851530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.528868 (E_RNA) where: Base-Base interactions energy: -711.390 where: short stacking energy: -283.851 Base-Backbone interact. energy: -1.474 local terms energy: -285.665046 where: bonds (distance) C4'-P energy: -54.293 bonds (distance) P-C4' energy: -56.402 flat angles C4'-P-C4' energy: -72.322 flat angles P-C4'-P energy: -29.695 tors. eta vs tors. theta energy: -72.953 Dist. restrs. and SS energy: 5.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1362.377753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.377753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.521054 (E_RNA) where: Base-Base interactions energy: -955.391 where: short stacking energy: -400.043 Base-Backbone interact. energy: -2.666 local terms energy: -405.464204 where: bonds (distance) C4'-P energy: -75.006 bonds (distance) P-C4' energy: -79.978 flat angles C4'-P-C4' energy: -82.338 flat angles P-C4'-P energy: -58.890 tors. eta vs tors. theta energy: -109.253 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -1358.211284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.211284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.271583 (E_RNA) where: Base-Base interactions energy: -968.792 where: short stacking energy: -404.246 Base-Backbone interact. energy: -1.589 local terms energy: -388.890556 where: bonds (distance) C4'-P energy: -67.875 bonds (distance) P-C4' energy: -73.045 flat angles C4'-P-C4' energy: -83.898 flat angles P-C4'-P energy: -58.066 tors. eta vs tors. theta energy: -106.006 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -1268.372473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.372473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.032164 (E_RNA) where: Base-Base interactions energy: -902.487 where: short stacking energy: -380.244 Base-Backbone interact. energy: -0.324 local terms energy: -366.220826 where: bonds (distance) C4'-P energy: -56.077 bonds (distance) P-C4' energy: -71.311 flat angles C4'-P-C4' energy: -84.770 flat angles P-C4'-P energy: -48.279 tors. eta vs tors. theta energy: -105.783 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -1270.483171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.483171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.563293 (E_RNA) where: Base-Base interactions energy: -898.871 where: short stacking energy: -392.480 Base-Backbone interact. energy: -0.575 local terms energy: -372.117412 where: bonds (distance) C4'-P energy: -65.043 bonds (distance) P-C4' energy: -77.575 flat angles C4'-P-C4' energy: -71.358 flat angles P-C4'-P energy: -58.233 tors. eta vs tors. theta energy: -99.909 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -1185.064924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.064924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.102240 (E_RNA) where: Base-Base interactions energy: -854.485 where: short stacking energy: -348.809 Base-Backbone interact. energy: -1.415 local terms energy: -336.202818 where: bonds (distance) C4'-P energy: -63.396 bonds (distance) P-C4' energy: -52.819 flat angles C4'-P-C4' energy: -78.290 flat angles P-C4'-P energy: -49.524 tors. eta vs tors. theta energy: -92.174 Dist. restrs. and SS energy: 7.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -1097.596842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.596842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.754171 (E_RNA) where: Base-Base interactions energy: -787.017 where: short stacking energy: -314.662 Base-Backbone interact. energy: 0.510 local terms energy: -313.247194 where: bonds (distance) C4'-P energy: -58.050 bonds (distance) P-C4' energy: -71.209 flat angles C4'-P-C4' energy: -74.401 flat angles P-C4'-P energy: -43.532 tors. eta vs tors. theta energy: -66.055 Dist. restrs. and SS energy: 2.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -1081.344233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.344233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.913882 (E_RNA) where: Base-Base interactions energy: -762.495 where: short stacking energy: -285.326 Base-Backbone interact. energy: -0.594 local terms energy: -318.824848 where: bonds (distance) C4'-P energy: -62.425 bonds (distance) P-C4' energy: -63.683 flat angles C4'-P-C4' energy: -75.050 flat angles P-C4'-P energy: -46.674 tors. eta vs tors. theta energy: -70.994 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -1012.988649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.988649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.841407 (E_RNA) where: Base-Base interactions energy: -699.601 where: short stacking energy: -299.168 Base-Backbone interact. energy: -1.129 local terms energy: -317.111231 where: bonds (distance) C4'-P energy: -65.510 bonds (distance) P-C4' energy: -62.389 flat angles C4'-P-C4' energy: -76.643 flat angles P-C4'-P energy: -41.618 tors. eta vs tors. theta energy: -70.951 Dist. restrs. and SS energy: 4.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -966.500314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.500314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.138836 (E_RNA) where: Base-Base interactions energy: -697.716 where: short stacking energy: -262.054 Base-Backbone interact. energy: 0.304 local terms energy: -275.726540 where: bonds (distance) C4'-P energy: -49.676 bonds (distance) P-C4' energy: -67.673 flat angles C4'-P-C4' energy: -61.264 flat angles P-C4'-P energy: -37.274 tors. eta vs tors. theta energy: -59.840 Dist. restrs. and SS energy: 6.639 (S_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: 405 Temperature: 1.350000 Total energy: -954.152569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.152569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.694420 (E_RNA) where: Base-Base interactions energy: -668.826 where: short stacking energy: -255.834 Base-Backbone interact. energy: -2.007 local terms energy: -289.861460 where: bonds (distance) C4'-P energy: -52.758 bonds (distance) P-C4' energy: -67.320 flat angles C4'-P-C4' energy: -62.159 flat angles P-C4'-P energy: -47.989 tors. eta vs tors. theta energy: -59.635 Dist. restrs. and SS energy: 6.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1369.158068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.158068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.246532 (E_RNA) where: Base-Base interactions energy: -964.454 where: short stacking energy: -401.277 Base-Backbone interact. energy: -1.157 local terms energy: -405.635543 where: bonds (distance) C4'-P energy: -73.609 bonds (distance) P-C4' energy: -74.635 flat angles C4'-P-C4' energy: -80.730 flat angles P-C4'-P energy: -54.317 tors. eta vs tors. theta energy: -122.345 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -1346.136233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.136233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.085717 (E_RNA) where: Base-Base interactions energy: -958.540 where: short stacking energy: -393.186 Base-Backbone interact. energy: -1.607 local terms energy: -386.939124 where: bonds (distance) C4'-P energy: -67.019 bonds (distance) P-C4' energy: -77.440 flat angles C4'-P-C4' energy: -81.690 flat angles P-C4'-P energy: -54.272 tors. eta vs tors. theta energy: -106.518 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -1275.159316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.159316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.278965 (E_RNA) where: Base-Base interactions energy: -897.922 where: short stacking energy: -383.326 Base-Backbone interact. energy: -0.970 local terms energy: -378.387576 where: bonds (distance) C4'-P energy: -77.306 bonds (distance) P-C4' energy: -61.685 flat angles C4'-P-C4' energy: -80.769 flat angles P-C4'-P energy: -53.722 tors. eta vs tors. theta energy: -104.904 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -1242.014710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.014710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.004684 (E_RNA) where: Base-Base interactions energy: -883.575 where: short stacking energy: -368.635 Base-Backbone interact. energy: -1.057 local terms energy: -361.373117 where: bonds (distance) C4'-P energy: -60.095 bonds (distance) P-C4' energy: -60.884 flat angles C4'-P-C4' energy: -86.674 flat angles P-C4'-P energy: -53.637 tors. eta vs tors. theta energy: -100.084 Dist. restrs. and SS energy: 3.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -1210.965163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.965163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.587639 (E_RNA) where: Base-Base interactions energy: -863.496 where: short stacking energy: -331.405 Base-Backbone interact. energy: -1.032 local terms energy: -349.059582 where: bonds (distance) C4'-P energy: -72.264 bonds (distance) P-C4' energy: -70.294 flat angles C4'-P-C4' energy: -76.187 flat angles P-C4'-P energy: -43.895 tors. eta vs tors. theta energy: -86.419 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -1123.702501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.702501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.935724 (E_RNA) where: Base-Base interactions energy: -787.334 where: short stacking energy: -333.274 Base-Backbone interact. energy: 0.290 local terms energy: -342.892115 where: bonds (distance) C4'-P energy: -69.578 bonds (distance) P-C4' energy: -68.425 flat angles C4'-P-C4' energy: -72.086 flat angles P-C4'-P energy: -43.358 tors. eta vs tors. theta energy: -89.445 Dist. restrs. and SS energy: 6.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -1090.180426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.180426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.122746 (E_RNA) where: Base-Base interactions energy: -766.230 where: short stacking energy: -307.241 Base-Backbone interact. energy: 0.884 local terms energy: -326.776991 where: bonds (distance) C4'-P energy: -69.100 bonds (distance) P-C4' energy: -66.015 flat angles C4'-P-C4' energy: -72.577 flat angles P-C4'-P energy: -42.080 tors. eta vs tors. theta energy: -77.006 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -1069.797640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.797640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.319846 (E_RNA) where: Base-Base interactions energy: -761.839 where: short stacking energy: -306.098 Base-Backbone interact. energy: 4.485 local terms energy: -316.966553 where: bonds (distance) C4'-P energy: -63.583 bonds (distance) P-C4' energy: -47.325 flat angles C4'-P-C4' energy: -76.844 flat angles P-C4'-P energy: -52.152 tors. eta vs tors. theta energy: -77.061 Dist. restrs. and SS energy: 4.522 (S_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: 406 Temperature: 1.300000 Total energy: -976.319654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.319654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.273060 (E_RNA) where: Base-Base interactions energy: -698.702 where: short stacking energy: -269.157 Base-Backbone interact. energy: -0.091 local terms energy: -283.479846 where: bonds (distance) C4'-P energy: -64.696 bonds (distance) P-C4' energy: -47.876 flat angles C4'-P-C4' energy: -65.813 flat angles P-C4'-P energy: -39.714 tors. eta vs tors. theta energy: -65.380 Dist. restrs. and SS energy: 5.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -950.086336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.086336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.063581 (E_RNA) where: Base-Base interactions energy: -669.332 where: short stacking energy: -264.082 Base-Backbone interact. energy: 1.196 local terms energy: -283.927691 where: bonds (distance) C4'-P energy: -54.934 bonds (distance) P-C4' energy: -62.017 flat angles C4'-P-C4' energy: -55.151 flat angles P-C4'-P energy: -46.635 tors. eta vs tors. theta energy: -65.191 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1363.997002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.997002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.994331 (E_RNA) where: Base-Base interactions energy: -966.183 where: short stacking energy: -401.584 Base-Backbone interact. energy: -1.053 local terms energy: -397.757574 where: bonds (distance) C4'-P energy: -69.275 bonds (distance) P-C4' energy: -75.765 flat angles C4'-P-C4' energy: -77.253 flat angles P-C4'-P energy: -54.670 tors. eta vs tors. theta energy: -120.795 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -1329.556072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.556072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.315014 (E_RNA) where: Base-Base interactions energy: -947.805 where: short stacking energy: -394.726 Base-Backbone interact. energy: -2.035 local terms energy: -380.474169 where: bonds (distance) C4'-P energy: -76.883 bonds (distance) P-C4' energy: -69.789 flat angles C4'-P-C4' energy: -75.182 flat angles P-C4'-P energy: -53.171 tors. eta vs tors. theta energy: -105.450 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -1290.668746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.668746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.024404 (E_RNA) where: Base-Base interactions energy: -905.223 where: short stacking energy: -377.873 Base-Backbone interact. energy: 0.073 local terms energy: -387.874565 where: bonds (distance) C4'-P energy: -68.887 bonds (distance) P-C4' energy: -80.434 flat angles C4'-P-C4' energy: -77.255 flat angles P-C4'-P energy: -58.566 tors. eta vs tors. theta energy: -102.732 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -1240.874220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.874220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.434146 (E_RNA) where: Base-Base interactions energy: -876.312 where: short stacking energy: -355.231 Base-Backbone interact. energy: -1.544 local terms energy: -364.578102 where: bonds (distance) C4'-P energy: -58.218 bonds (distance) P-C4' energy: -74.061 flat angles C4'-P-C4' energy: -88.505 flat angles P-C4'-P energy: -49.447 tors. eta vs tors. theta energy: -94.348 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -1223.859630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.859630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.464640 (E_RNA) where: Base-Base interactions energy: -852.328 where: short stacking energy: -354.546 Base-Backbone interact. energy: -1.158 local terms energy: -372.979200 where: bonds (distance) C4'-P energy: -68.606 bonds (distance) P-C4' energy: -74.400 flat angles C4'-P-C4' energy: -71.747 flat angles P-C4'-P energy: -55.641 tors. eta vs tors. theta energy: -102.585 Dist. restrs. and SS energy: 2.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -1136.872330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.872330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.269484 (E_RNA) where: Base-Base interactions energy: -785.359 where: short stacking energy: -330.274 Base-Backbone interact. energy: 0.715 local terms energy: -354.625509 where: bonds (distance) C4'-P energy: -53.747 bonds (distance) P-C4' energy: -67.602 flat angles C4'-P-C4' energy: -77.210 flat angles P-C4'-P energy: -60.065 tors. eta vs tors. theta energy: -96.001 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -1091.975278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.975278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.731647 (E_RNA) where: Base-Base interactions energy: -747.639 where: short stacking energy: -302.849 Base-Backbone interact. energy: -1.173 local terms energy: -343.919806 where: bonds (distance) C4'-P energy: -69.813 bonds (distance) P-C4' energy: -70.917 flat angles C4'-P-C4' energy: -71.706 flat angles P-C4'-P energy: -46.945 tors. eta vs tors. theta energy: -84.539 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -1056.927099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.927099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.125035 (E_RNA) where: Base-Base interactions energy: -737.530 where: short stacking energy: -303.450 Base-Backbone interact. energy: 0.344 local terms energy: -322.938682 where: bonds (distance) C4'-P energy: -69.541 bonds (distance) P-C4' energy: -66.224 flat angles C4'-P-C4' energy: -63.005 flat angles P-C4'-P energy: -37.333 tors. eta vs tors. theta energy: -86.836 Dist. restrs. and SS energy: 3.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -1014.204259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.204259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.975511 (E_RNA) where: Base-Base interactions energy: -716.641 where: short stacking energy: -283.929 Base-Backbone interact. energy: 0.799 local terms energy: -301.133242 where: bonds (distance) C4'-P energy: -59.054 bonds (distance) P-C4' energy: -65.432 flat angles C4'-P-C4' energy: -73.777 flat angles P-C4'-P energy: -40.121 tors. eta vs tors. theta energy: -62.749 Dist. restrs. and SS energy: 2.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -944.259594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.259594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.909377 (E_RNA) where: Base-Base interactions energy: -671.790 where: short stacking energy: -274.162 Base-Backbone interact. energy: -1.026 local terms energy: -278.094045 where: bonds (distance) C4'-P energy: -65.680 bonds (distance) P-C4' energy: -68.815 flat angles C4'-P-C4' energy: -62.526 flat angles P-C4'-P energy: -40.497 tors. eta vs tors. theta energy: -40.577 Dist. restrs. and SS energy: 6.650 (S_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: -1357.829435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.829435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.467327 (E_RNA) where: Base-Base interactions energy: -948.209 where: short stacking energy: -396.625 Base-Backbone interact. energy: -2.464 local terms energy: -407.794465 where: bonds (distance) C4'-P energy: -76.308 bonds (distance) P-C4' energy: -76.528 flat angles C4'-P-C4' energy: -83.898 flat angles P-C4'-P energy: -51.318 tors. eta vs tors. theta energy: -119.743 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1366.770915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.770915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.295311 (E_RNA) where: Base-Base interactions energy: -973.186 where: short stacking energy: -399.822 Base-Backbone interact. energy: -3.281 local terms energy: -391.828366 where: bonds (distance) C4'-P energy: -65.575 bonds (distance) P-C4' energy: -75.586 flat angles C4'-P-C4' energy: -82.903 flat angles P-C4'-P energy: -59.278 tors. eta vs tors. theta energy: -108.486 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -1281.465619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.465619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.378396 (E_RNA) where: Base-Base interactions energy: -922.445 where: short stacking energy: -384.620 Base-Backbone interact. energy: 0.617 local terms energy: -362.551302 where: bonds (distance) C4'-P energy: -68.708 bonds (distance) P-C4' energy: -68.296 flat angles C4'-P-C4' energy: -80.442 flat angles P-C4'-P energy: -47.022 tors. eta vs tors. theta energy: -98.085 Dist. restrs. and SS energy: 2.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -1241.962135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.962135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.192334 (E_RNA) where: Base-Base interactions energy: -859.987 where: short stacking energy: -367.719 Base-Backbone interact. energy: -2.234 local terms energy: -381.970964 where: bonds (distance) C4'-P energy: -64.893 bonds (distance) P-C4' energy: -70.253 flat angles C4'-P-C4' energy: -82.767 flat angles P-C4'-P energy: -56.133 tors. eta vs tors. theta energy: -107.924 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -1239.066475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.066475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.584535 (E_RNA) where: Base-Base interactions energy: -866.624 where: short stacking energy: -367.990 Base-Backbone interact. energy: -2.647 local terms energy: -375.313507 where: bonds (distance) C4'-P energy: -63.842 bonds (distance) P-C4' energy: -64.134 flat angles C4'-P-C4' energy: -78.144 flat angles P-C4'-P energy: -59.338 tors. eta vs tors. theta energy: -109.856 Dist. restrs. and SS energy: 5.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -1163.880015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.880015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.289104 (E_RNA) where: Base-Base interactions energy: -788.947 where: short stacking energy: -333.318 Base-Backbone interact. energy: -2.734 local terms energy: -373.608654 where: bonds (distance) C4'-P energy: -69.858 bonds (distance) P-C4' energy: -80.743 flat angles C4'-P-C4' energy: -82.550 flat angles P-C4'-P energy: -49.618 tors. eta vs tors. theta energy: -90.840 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -1061.032146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.032146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.849065 (E_RNA) where: Base-Base interactions energy: -736.809 where: short stacking energy: -301.063 Base-Backbone interact. energy: 1.890 local terms energy: -332.930418 where: bonds (distance) C4'-P energy: -58.012 bonds (distance) P-C4' energy: -67.801 flat angles C4'-P-C4' energy: -73.094 flat angles P-C4'-P energy: -54.152 tors. eta vs tors. theta energy: -79.872 Dist. restrs. and SS energy: 6.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -1069.328221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.328221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.204208 (E_RNA) where: Base-Base interactions energy: -761.642 where: short stacking energy: -294.819 Base-Backbone interact. energy: 1.630 local terms energy: -311.192305 where: bonds (distance) C4'-P energy: -52.137 bonds (distance) P-C4' energy: -65.376 flat angles C4'-P-C4' energy: -70.901 flat angles P-C4'-P energy: -42.816 tors. eta vs tors. theta energy: -79.963 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -1005.194276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.194276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.118597 (E_RNA) where: Base-Base interactions energy: -697.928 where: short stacking energy: -282.851 Base-Backbone interact. energy: -0.709 local terms energy: -316.482094 where: bonds (distance) C4'-P energy: -61.134 bonds (distance) P-C4' energy: -64.377 flat angles C4'-P-C4' energy: -68.495 flat angles P-C4'-P energy: -52.079 tors. eta vs tors. theta energy: -70.396 Dist. restrs. and SS energy: 9.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -944.901609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.901609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.021313 (E_RNA) where: Base-Base interactions energy: -665.911 where: short stacking energy: -251.543 Base-Backbone interact. energy: -0.244 local terms energy: -284.865874 where: bonds (distance) C4'-P energy: -58.505 bonds (distance) P-C4' energy: -66.666 flat angles C4'-P-C4' energy: -57.023 flat angles P-C4'-P energy: -46.747 tors. eta vs tors. theta energy: -55.925 Dist. restrs. and SS energy: 6.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1366.297916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.297916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.951018 (E_RNA) where: Base-Base interactions energy: -953.187 where: short stacking energy: -400.194 Base-Backbone interact. energy: 0.193 local terms energy: -414.956903 where: bonds (distance) C4'-P energy: -81.114 bonds (distance) P-C4' energy: -75.993 flat angles C4'-P-C4' energy: -91.702 flat angles P-C4'-P energy: -58.879 tors. eta vs tors. theta energy: -107.270 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -1353.597472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.597472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.951724 (E_RNA) where: Base-Base interactions energy: -978.072 where: short stacking energy: -395.574 Base-Backbone interact. energy: 2.855 local terms energy: -379.735169 where: bonds (distance) C4'-P energy: -72.815 bonds (distance) P-C4' energy: -73.904 flat angles C4'-P-C4' energy: -78.058 flat angles P-C4'-P energy: -52.442 tors. eta vs tors. theta energy: -102.516 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -1272.937223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.937223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.108181 (E_RNA) where: Base-Base interactions energy: -886.504 where: short stacking energy: -378.658 Base-Backbone interact. energy: 0.194 local terms energy: -388.798296 where: bonds (distance) C4'-P energy: -67.758 bonds (distance) P-C4' energy: -79.613 flat angles C4'-P-C4' energy: -85.419 flat angles P-C4'-P energy: -53.781 tors. eta vs tors. theta energy: -102.227 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -1229.582816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.582816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.048886 (E_RNA) where: Base-Base interactions energy: -879.032 where: short stacking energy: -354.191 Base-Backbone interact. energy: -2.934 local terms energy: -351.083157 where: bonds (distance) C4'-P energy: -52.819 bonds (distance) P-C4' energy: -76.990 flat angles C4'-P-C4' energy: -75.795 flat angles P-C4'-P energy: -50.274 tors. eta vs tors. theta energy: -95.206 Dist. restrs. and SS energy: 3.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -1192.695864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.695864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.980483 (E_RNA) where: Base-Base interactions energy: -857.774 where: short stacking energy: -352.938 Base-Backbone interact. energy: -1.459 local terms energy: -337.747885 where: bonds (distance) C4'-P energy: -48.815 bonds (distance) P-C4' energy: -68.589 flat angles C4'-P-C4' energy: -82.463 flat angles P-C4'-P energy: -40.276 tors. eta vs tors. theta energy: -97.604 Dist. restrs. and SS energy: 4.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -1146.642762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.642762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.723223 (E_RNA) where: Base-Base interactions energy: -824.255 where: short stacking energy: -339.959 Base-Backbone interact. energy: 1.530 local terms energy: -324.998845 where: bonds (distance) C4'-P energy: -58.842 bonds (distance) P-C4' energy: -59.643 flat angles C4'-P-C4' energy: -68.253 flat angles P-C4'-P energy: -43.613 tors. eta vs tors. theta energy: -94.647 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -1050.986727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.986727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.531009 (E_RNA) where: Base-Base interactions energy: -768.446 where: short stacking energy: -310.483 Base-Backbone interact. energy: -1.228 local terms energy: -283.856649 where: bonds (distance) C4'-P energy: -59.288 bonds (distance) P-C4' energy: -47.288 flat angles C4'-P-C4' energy: -61.844 flat angles P-C4'-P energy: -41.942 tors. eta vs tors. theta energy: -73.494 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -1036.315013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.315013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.935448 (E_RNA) where: Base-Base interactions energy: -741.177 where: short stacking energy: -305.741 Base-Backbone interact. energy: -0.354 local terms energy: -296.405260 where: bonds (distance) C4'-P energy: -69.160 bonds (distance) P-C4' energy: -57.445 flat angles C4'-P-C4' energy: -59.466 flat angles P-C4'-P energy: -38.747 tors. eta vs tors. theta energy: -71.588 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -997.564305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.564305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.015947 (E_RNA) where: Base-Base interactions energy: -698.894 where: short stacking energy: -289.960 Base-Backbone interact. energy: -1.390 local terms energy: -305.731897 where: bonds (distance) C4'-P energy: -62.004 bonds (distance) P-C4' energy: -59.738 flat angles C4'-P-C4' energy: -69.848 flat angles P-C4'-P energy: -41.673 tors. eta vs tors. theta energy: -72.469 Dist. restrs. and SS energy: 8.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -916.723009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.723009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.714070 (E_RNA) where: Base-Base interactions energy: -632.179 where: short stacking energy: -256.167 Base-Backbone interact. energy: -2.440 local terms energy: -286.095534 where: bonds (distance) C4'-P energy: -50.708 bonds (distance) P-C4' energy: -70.224 flat angles C4'-P-C4' energy: -65.229 flat angles P-C4'-P energy: -37.915 tors. eta vs tors. theta energy: -62.019 Dist. restrs. and SS energy: 3.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1377.796315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.796315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.385424 (E_RNA) where: Base-Base interactions energy: -984.788 where: short stacking energy: -394.164 Base-Backbone interact. energy: -2.439 local terms energy: -391.158165 where: bonds (distance) C4'-P energy: -78.225 bonds (distance) P-C4' energy: -74.012 flat angles C4'-P-C4' energy: -83.149 flat angles P-C4'-P energy: -50.516 tors. eta vs tors. theta energy: -105.256 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -1318.095208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.095208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.218111 (E_RNA) where: Base-Base interactions energy: -923.169 where: short stacking energy: -388.471 Base-Backbone interact. energy: -1.135 local terms energy: -395.914499 where: bonds (distance) C4'-P energy: -75.069 bonds (distance) P-C4' energy: -72.343 flat angles C4'-P-C4' energy: -81.420 flat angles P-C4'-P energy: -59.556 tors. eta vs tors. theta energy: -107.526 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -1297.278546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.278546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.336875 (E_RNA) where: Base-Base interactions energy: -911.314 where: short stacking energy: -393.855 Base-Backbone interact. energy: -2.363 local terms energy: -387.659658 where: bonds (distance) C4'-P energy: -67.183 bonds (distance) P-C4' energy: -75.874 flat angles C4'-P-C4' energy: -84.183 flat angles P-C4'-P energy: -56.239 tors. eta vs tors. theta energy: -104.181 Dist. restrs. and SS energy: 4.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -1227.690608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.690608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.940293 (E_RNA) where: Base-Base interactions energy: -888.113 where: short stacking energy: -364.128 Base-Backbone interact. energy: -0.559 local terms energy: -341.268704 where: bonds (distance) C4'-P energy: -55.248 bonds (distance) P-C4' energy: -54.639 flat angles C4'-P-C4' energy: -84.999 flat angles P-C4'-P energy: -55.145 tors. eta vs tors. theta energy: -91.237 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -1199.457496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.457496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.171443 (E_RNA) where: Base-Base interactions energy: -845.843 where: short stacking energy: -353.433 Base-Backbone interact. energy: -1.143 local terms energy: -354.185038 where: bonds (distance) C4'-P energy: -60.942 bonds (distance) P-C4' energy: -79.715 flat angles C4'-P-C4' energy: -74.814 flat angles P-C4'-P energy: -37.503 tors. eta vs tors. theta energy: -101.211 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -1116.037373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.037373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.836039 (E_RNA) where: Base-Base interactions energy: -769.855 where: short stacking energy: -313.885 Base-Backbone interact. energy: -0.824 local terms energy: -350.156337 where: bonds (distance) C4'-P energy: -62.250 bonds (distance) P-C4' energy: -71.476 flat angles C4'-P-C4' energy: -83.283 flat angles P-C4'-P energy: -53.053 tors. eta vs tors. theta energy: -80.094 Dist. restrs. and SS energy: 4.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -1126.566945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.566945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.829692 (E_RNA) where: Base-Base interactions energy: -775.980 where: short stacking energy: -315.819 Base-Backbone interact. energy: 0.095 local terms energy: -356.944594 where: bonds (distance) C4'-P energy: -62.957 bonds (distance) P-C4' energy: -65.170 flat angles C4'-P-C4' energy: -83.569 flat angles P-C4'-P energy: -58.709 tors. eta vs tors. theta energy: -86.539 Dist. restrs. and SS energy: 6.263 (S_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: 410 Temperature: 1.250000 Total energy: -1006.211550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.211550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.150847 (E_RNA) where: Base-Base interactions energy: -715.778 where: short stacking energy: -271.835 Base-Backbone interact. energy: -1.376 local terms energy: -289.997178 where: bonds (distance) C4'-P energy: -45.708 bonds (distance) P-C4' energy: -76.328 flat angles C4'-P-C4' energy: -61.486 flat angles P-C4'-P energy: -41.890 tors. eta vs tors. theta energy: -64.585 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -999.748318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.748318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.254844 (E_RNA) where: Base-Base interactions energy: -700.341 where: short stacking energy: -279.698 Base-Backbone interact. energy: -1.050 local terms energy: -300.863612 where: bonds (distance) C4'-P energy: -59.190 bonds (distance) P-C4' energy: -61.406 flat angles C4'-P-C4' energy: -71.240 flat angles P-C4'-P energy: -43.663 tors. eta vs tors. theta energy: -65.365 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -941.893165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.893165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.561580 (E_RNA) where: Base-Base interactions energy: -670.350 where: short stacking energy: -277.835 Base-Backbone interact. energy: -0.233 local terms energy: -279.978579 where: bonds (distance) C4'-P energy: -52.250 bonds (distance) P-C4' energy: -53.033 flat angles C4'-P-C4' energy: -62.474 flat angles P-C4'-P energy: -41.237 tors. eta vs tors. theta energy: -70.985 Dist. restrs. and SS energy: 8.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1369.260030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.260030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.452331 (E_RNA) where: Base-Base interactions energy: -991.421 where: short stacking energy: -407.839 Base-Backbone interact. energy: -2.334 local terms energy: -376.696904 where: bonds (distance) C4'-P energy: -70.993 bonds (distance) P-C4' energy: -72.702 flat angles C4'-P-C4' energy: -88.682 flat angles P-C4'-P energy: -40.773 tors. eta vs tors. theta energy: -103.547 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -1315.404914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.404914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.155743 (E_RNA) where: Base-Base interactions energy: -931.614 where: short stacking energy: -365.923 Base-Backbone interact. energy: 2.492 local terms energy: -388.034177 where: bonds (distance) C4'-P energy: -61.479 bonds (distance) P-C4' energy: -82.279 flat angles C4'-P-C4' energy: -77.838 flat angles P-C4'-P energy: -58.844 tors. eta vs tors. theta energy: -107.594 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -1295.139340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.139340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.431957 (E_RNA) where: Base-Base interactions energy: -904.827 where: short stacking energy: -385.028 Base-Backbone interact. energy: -0.634 local terms energy: -390.970368 where: bonds (distance) C4'-P energy: -69.676 bonds (distance) P-C4' energy: -77.777 flat angles C4'-P-C4' energy: -86.924 flat angles P-C4'-P energy: -53.080 tors. eta vs tors. theta energy: -103.513 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -1227.382699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.382699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.858499 (E_RNA) where: Base-Base interactions energy: -864.550 where: short stacking energy: -370.722 Base-Backbone interact. energy: 0.654 local terms energy: -365.962969 where: bonds (distance) C4'-P energy: -64.404 bonds (distance) P-C4' energy: -77.290 flat angles C4'-P-C4' energy: -78.014 flat angles P-C4'-P energy: -50.695 tors. eta vs tors. theta energy: -95.559 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -1219.622963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.622963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.590344 (E_RNA) where: Base-Base interactions energy: -857.498 where: short stacking energy: -347.223 Base-Backbone interact. energy: -0.480 local terms energy: -364.612681 where: bonds (distance) C4'-P energy: -64.790 bonds (distance) P-C4' energy: -66.912 flat angles C4'-P-C4' energy: -79.919 flat angles P-C4'-P energy: -55.814 tors. eta vs tors. theta energy: -97.177 Dist. restrs. and SS energy: 2.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -1105.390923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.390923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.821112 (E_RNA) where: Base-Base interactions energy: -797.507 where: short stacking energy: -325.619 Base-Backbone interact. energy: -0.528 local terms energy: -311.786478 where: bonds (distance) C4'-P energy: -68.378 bonds (distance) P-C4' energy: -56.299 flat angles C4'-P-C4' energy: -67.917 flat angles P-C4'-P energy: -33.938 tors. eta vs tors. theta energy: -85.255 Dist. restrs. and SS energy: 4.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -1109.202238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.202238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.751438 (E_RNA) where: Base-Base interactions energy: -791.630 where: short stacking energy: -327.217 Base-Backbone interact. energy: -2.611 local terms energy: -316.510756 where: bonds (distance) C4'-P energy: -60.274 bonds (distance) P-C4' energy: -57.227 flat angles C4'-P-C4' energy: -72.652 flat angles P-C4'-P energy: -44.195 tors. eta vs tors. theta energy: -82.162 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -1039.980497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.980497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.972589 (E_RNA) where: Base-Base interactions energy: -743.997 where: short stacking energy: -287.343 Base-Backbone interact. energy: -1.350 local terms energy: -295.625404 where: bonds (distance) C4'-P energy: -47.774 bonds (distance) P-C4' energy: -72.711 flat angles C4'-P-C4' energy: -58.404 flat angles P-C4'-P energy: -48.307 tors. eta vs tors. theta energy: -68.429 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -1017.018020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.018020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.752113 (E_RNA) where: Base-Base interactions energy: -706.293 where: short stacking energy: -279.217 Base-Backbone interact. energy: -0.378 local terms energy: -312.080247 where: bonds (distance) C4'-P energy: -66.251 bonds (distance) P-C4' energy: -68.582 flat angles C4'-P-C4' energy: -67.884 flat angles P-C4'-P energy: -42.832 tors. eta vs tors. theta energy: -66.531 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -944.976084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.976084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.605369 (E_RNA) where: Base-Base interactions energy: -660.872 where: short stacking energy: -285.120 Base-Backbone interact. energy: 3.693 local terms energy: -293.426012 where: bonds (distance) C4'-P energy: -60.878 bonds (distance) P-C4' energy: -56.206 flat angles C4'-P-C4' energy: -67.769 flat angles P-C4'-P energy: -34.558 tors. eta vs tors. theta energy: -74.015 Dist. restrs. and SS energy: 5.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1361.064261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.064261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.676535 (E_RNA) where: Base-Base interactions energy: -964.598 where: short stacking energy: -409.654 Base-Backbone interact. energy: -2.530 local terms energy: -394.548471 where: bonds (distance) C4'-P energy: -72.855 bonds (distance) P-C4' energy: -71.003 flat angles C4'-P-C4' energy: -83.903 flat angles P-C4'-P energy: -61.394 tors. eta vs tors. theta energy: -105.394 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1341.558550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.558550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.573470 (E_RNA) where: Base-Base interactions energy: -954.617 where: short stacking energy: -394.884 Base-Backbone interact. energy: -0.622 local terms energy: -388.333873 where: bonds (distance) C4'-P energy: -72.167 bonds (distance) P-C4' energy: -76.559 flat angles C4'-P-C4' energy: -79.396 flat angles P-C4'-P energy: -50.615 tors. eta vs tors. theta energy: -109.598 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -1283.160359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.160359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.104643 (E_RNA) where: Base-Base interactions energy: -895.936 where: short stacking energy: -381.033 Base-Backbone interact. energy: -0.862 local terms energy: -388.306135 where: bonds (distance) C4'-P energy: -72.484 bonds (distance) P-C4' energy: -77.392 flat angles C4'-P-C4' energy: -84.700 flat angles P-C4'-P energy: -52.368 tors. eta vs tors. theta energy: -101.363 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -1243.160626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.160626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.090862 (E_RNA) where: Base-Base interactions energy: -877.230 where: short stacking energy: -359.671 Base-Backbone interact. energy: -0.745 local terms energy: -367.116183 where: bonds (distance) C4'-P energy: -76.205 bonds (distance) P-C4' energy: -66.225 flat angles C4'-P-C4' energy: -83.486 flat angles P-C4'-P energy: -39.148 tors. eta vs tors. theta energy: -102.052 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -1150.954839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.954839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.114597 (E_RNA) where: Base-Base interactions energy: -820.714 where: short stacking energy: -336.409 Base-Backbone interact. energy: 0.046 local terms energy: -337.446048 where: bonds (distance) C4'-P energy: -61.699 bonds (distance) P-C4' energy: -63.806 flat angles C4'-P-C4' energy: -68.711 flat angles P-C4'-P energy: -58.436 tors. eta vs tors. theta energy: -84.794 Dist. restrs. and SS energy: 7.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -1197.932332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.932332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.554548 (E_RNA) where: Base-Base interactions energy: -856.308 where: short stacking energy: -347.721 Base-Backbone interact. energy: -1.213 local terms energy: -342.033640 where: bonds (distance) C4'-P energy: -66.512 bonds (distance) P-C4' energy: -55.731 flat angles C4'-P-C4' energy: -75.240 flat angles P-C4'-P energy: -49.368 tors. eta vs tors. theta energy: -95.182 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -1121.841416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.841416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.082262 (E_RNA) where: Base-Base interactions energy: -785.646 where: short stacking energy: -306.850 Base-Backbone interact. energy: -1.573 local terms energy: -336.863038 where: bonds (distance) C4'-P energy: -62.125 bonds (distance) P-C4' energy: -74.455 flat angles C4'-P-C4' energy: -78.770 flat angles P-C4'-P energy: -34.868 tors. eta vs tors. theta energy: -86.646 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -1044.376942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.376942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.010771 (E_RNA) where: Base-Base interactions energy: -755.471 where: short stacking energy: -311.082 Base-Backbone interact. energy: -0.850 local terms energy: -292.689982 where: bonds (distance) C4'-P energy: -57.112 bonds (distance) P-C4' energy: -67.926 flat angles C4'-P-C4' energy: -64.296 flat angles P-C4'-P energy: -30.389 tors. eta vs tors. theta energy: -72.966 Dist. restrs. and SS energy: 4.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -995.319335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.319335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.166541 (E_RNA) where: Base-Base interactions energy: -713.867 where: short stacking energy: -291.396 Base-Backbone interact. energy: -0.726 local terms energy: -283.573832 where: bonds (distance) C4'-P energy: -54.332 bonds (distance) P-C4' energy: -59.230 flat angles C4'-P-C4' energy: -63.497 flat angles P-C4'-P energy: -36.367 tors. eta vs tors. theta energy: -70.148 Dist. restrs. and SS energy: 2.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -899.339454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.339454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.671770 (E_RNA) where: Base-Base interactions energy: -634.597 where: short stacking energy: -248.597 Base-Backbone interact. energy: -1.110 local terms energy: -272.964778 where: bonds (distance) C4'-P energy: -58.845 bonds (distance) P-C4' energy: -68.784 flat angles C4'-P-C4' energy: -47.042 flat angles P-C4'-P energy: -36.317 tors. eta vs tors. theta energy: -61.979 Dist. restrs. and SS energy: 9.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1364.146214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.146214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.970304 (E_RNA) where: Base-Base interactions energy: -972.122 where: short stacking energy: -398.343 Base-Backbone interact. energy: -3.712 local terms energy: -389.136697 where: bonds (distance) C4'-P energy: -70.186 bonds (distance) P-C4' energy: -75.693 flat angles C4'-P-C4' energy: -81.658 flat angles P-C4'-P energy: -60.802 tors. eta vs tors. theta energy: -100.797 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1346.065287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.065287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.242855 (E_RNA) where: Base-Base interactions energy: -946.743 where: short stacking energy: -397.547 Base-Backbone interact. energy: -1.831 local terms energy: -398.668440 where: bonds (distance) C4'-P energy: -78.262 bonds (distance) P-C4' energy: -67.965 flat angles C4'-P-C4' energy: -88.324 flat angles P-C4'-P energy: -53.416 tors. eta vs tors. theta energy: -110.701 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -1274.729145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.729145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.316104 (E_RNA) where: Base-Base interactions energy: -895.292 where: short stacking energy: -354.649 Base-Backbone interact. energy: -1.573 local terms energy: -379.450268 where: bonds (distance) C4'-P energy: -72.425 bonds (distance) P-C4' energy: -77.329 flat angles C4'-P-C4' energy: -76.260 flat angles P-C4'-P energy: -56.208 tors. eta vs tors. theta energy: -97.227 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -1240.245583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.245583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.830475 (E_RNA) where: Base-Base interactions energy: -881.136 where: short stacking energy: -367.988 Base-Backbone interact. energy: -1.136 local terms energy: -362.558154 where: bonds (distance) C4'-P energy: -73.687 bonds (distance) P-C4' energy: -71.463 flat angles C4'-P-C4' energy: -67.983 flat angles P-C4'-P energy: -53.865 tors. eta vs tors. theta energy: -95.561 Dist. restrs. and SS energy: 4.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -1159.873867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.873867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.237192 (E_RNA) where: Base-Base interactions energy: -824.277 where: short stacking energy: -354.675 Base-Backbone interact. energy: -2.144 local terms energy: -336.816187 where: bonds (distance) C4'-P energy: -66.070 bonds (distance) P-C4' energy: -68.354 flat angles C4'-P-C4' energy: -71.905 flat angles P-C4'-P energy: -37.040 tors. eta vs tors. theta energy: -93.447 Dist. restrs. and SS energy: 3.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -1146.508777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.508777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.164754 (E_RNA) where: Base-Base interactions energy: -802.972 where: short stacking energy: -319.744 Base-Backbone interact. energy: -3.351 local terms energy: -341.841453 where: bonds (distance) C4'-P energy: -68.051 bonds (distance) P-C4' energy: -61.737 flat angles C4'-P-C4' energy: -81.214 flat angles P-C4'-P energy: -49.851 tors. eta vs tors. theta energy: -80.988 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -1159.217241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.217241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.043995 (E_RNA) where: Base-Base interactions energy: -827.437 where: short stacking energy: -344.193 Base-Backbone interact. energy: -2.122 local terms energy: -331.485860 where: bonds (distance) C4'-P energy: -53.959 bonds (distance) P-C4' energy: -59.169 flat angles C4'-P-C4' energy: -79.141 flat angles P-C4'-P energy: -35.897 tors. eta vs tors. theta energy: -103.320 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -1033.877283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.877283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.833094 (E_RNA) where: Base-Base interactions energy: -726.507 where: short stacking energy: -274.934 Base-Backbone interact. energy: -0.358 local terms energy: -309.968595 where: bonds (distance) C4'-P energy: -63.028 bonds (distance) P-C4' energy: -58.416 flat angles C4'-P-C4' energy: -71.859 flat angles P-C4'-P energy: -46.925 tors. eta vs tors. theta energy: -69.741 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -987.656333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.656333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.854076 (E_RNA) where: Base-Base interactions energy: -688.241 where: short stacking energy: -280.503 Base-Backbone interact. energy: 0.640 local terms energy: -303.253321 where: bonds (distance) C4'-P energy: -57.386 bonds (distance) P-C4' energy: -52.140 flat angles C4'-P-C4' energy: -75.683 flat angles P-C4'-P energy: -47.708 tors. eta vs tors. theta energy: -70.337 Dist. restrs. and SS energy: 3.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -956.699105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.699105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.251699 (E_RNA) where: Base-Base interactions energy: -662.482 where: short stacking energy: -278.754 Base-Backbone interact. energy: -0.881 local terms energy: -300.888351 where: bonds (distance) C4'-P energy: -58.927 bonds (distance) P-C4' energy: -55.089 flat angles C4'-P-C4' energy: -66.303 flat angles P-C4'-P energy: -47.526 tors. eta vs tors. theta energy: -73.043 Dist. restrs. and SS energy: 7.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1372.493386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.493386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.144889 (E_RNA) where: Base-Base interactions energy: -990.650 where: short stacking energy: -400.073 Base-Backbone interact. energy: 2.114 local terms energy: -384.608918 where: bonds (distance) C4'-P energy: -66.619 bonds (distance) P-C4' energy: -73.870 flat angles C4'-P-C4' energy: -86.202 flat angles P-C4'-P energy: -57.164 tors. eta vs tors. theta energy: -100.754 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -1334.045651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.045651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.485674 (E_RNA) where: Base-Base interactions energy: -945.570 where: short stacking energy: -389.091 Base-Backbone interact. energy: -1.815 local terms energy: -389.100962 where: bonds (distance) C4'-P energy: -72.296 bonds (distance) P-C4' energy: -69.187 flat angles C4'-P-C4' energy: -80.013 flat angles P-C4'-P energy: -51.569 tors. eta vs tors. theta energy: -116.035 Dist. restrs. and SS energy: 2.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -1294.226952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.226952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.364874 (E_RNA) where: Base-Base interactions energy: -904.033 where: short stacking energy: -374.282 Base-Backbone interact. energy: 0.031 local terms energy: -392.362425 where: bonds (distance) C4'-P energy: -71.737 bonds (distance) P-C4' energy: -70.979 flat angles C4'-P-C4' energy: -82.761 flat angles P-C4'-P energy: -62.520 tors. eta vs tors. theta energy: -104.366 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -1224.652884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.652884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.305651 (E_RNA) where: Base-Base interactions energy: -859.366 where: short stacking energy: -357.336 Base-Backbone interact. energy: -1.364 local terms energy: -365.576522 where: bonds (distance) C4'-P energy: -62.014 bonds (distance) P-C4' energy: -76.181 flat angles C4'-P-C4' energy: -72.880 flat angles P-C4'-P energy: -48.669 tors. eta vs tors. theta energy: -105.832 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -1159.447389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.447389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.566260 (E_RNA) where: Base-Base interactions energy: -809.273 where: short stacking energy: -329.667 Base-Backbone interact. energy: -1.167 local terms energy: -353.125985 where: bonds (distance) C4'-P energy: -66.614 bonds (distance) P-C4' energy: -64.600 flat angles C4'-P-C4' energy: -78.309 flat angles P-C4'-P energy: -49.161 tors. eta vs tors. theta energy: -94.441 Dist. restrs. and SS energy: 4.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -1124.133194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.133194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.693374 (E_RNA) where: Base-Base interactions energy: -788.967 where: short stacking energy: -319.020 Base-Backbone interact. energy: -1.890 local terms energy: -339.836140 where: bonds (distance) C4'-P energy: -70.800 bonds (distance) P-C4' energy: -68.902 flat angles C4'-P-C4' energy: -71.270 flat angles P-C4'-P energy: -47.817 tors. eta vs tors. theta energy: -81.047 Dist. restrs. and SS energy: 6.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -1078.895022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.895022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.889318 (E_RNA) where: Base-Base interactions energy: -757.259 where: short stacking energy: -296.777 Base-Backbone interact. energy: -1.060 local terms energy: -323.570453 where: bonds (distance) C4'-P energy: -63.132 bonds (distance) P-C4' energy: -70.581 flat angles C4'-P-C4' energy: -74.392 flat angles P-C4'-P energy: -39.497 tors. eta vs tors. theta energy: -75.968 Dist. restrs. and SS energy: 2.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -1090.032511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.032511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.143944 (E_RNA) where: Base-Base interactions energy: -777.593 where: short stacking energy: -315.913 Base-Backbone interact. energy: -1.443 local terms energy: -316.107243 where: bonds (distance) C4'-P energy: -59.332 bonds (distance) P-C4' energy: -64.679 flat angles C4'-P-C4' energy: -61.278 flat angles P-C4'-P energy: -42.514 tors. eta vs tors. theta energy: -88.305 Dist. restrs. and SS energy: 5.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -1021.248430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.248430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.788001 (E_RNA) where: Base-Base interactions energy: -723.643 where: short stacking energy: -306.694 Base-Backbone interact. energy: -1.445 local terms energy: -303.700423 where: bonds (distance) C4'-P energy: -47.087 bonds (distance) P-C4' energy: -59.485 flat angles C4'-P-C4' energy: -66.124 flat angles P-C4'-P energy: -41.616 tors. eta vs tors. theta energy: -89.388 Dist. restrs. and SS energy: 7.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -970.438515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.438515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.086256 (E_RNA) where: Base-Base interactions energy: -695.643 where: short stacking energy: -275.545 Base-Backbone interact. energy: -0.762 local terms energy: -280.681322 where: bonds (distance) C4'-P energy: -63.985 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -75.841 flat angles P-C4'-P energy: -36.415 tors. eta vs tors. theta energy: -61.857 Dist. restrs. and SS energy: 6.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1381.843431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.843431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.949470 (E_RNA) where: Base-Base interactions energy: -985.375 where: short stacking energy: -406.978 Base-Backbone interact. energy: -2.025 local terms energy: -396.548645 where: bonds (distance) C4'-P energy: -69.658 bonds (distance) P-C4' energy: -75.269 flat angles C4'-P-C4' energy: -89.420 flat angles P-C4'-P energy: -58.794 tors. eta vs tors. theta energy: -103.409 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -1331.349196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.349196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.199329 (E_RNA) where: Base-Base interactions energy: -935.406 where: short stacking energy: -393.051 Base-Backbone interact. energy: -2.802 local terms energy: -393.991359 where: bonds (distance) C4'-P energy: -76.466 bonds (distance) P-C4' energy: -80.808 flat angles C4'-P-C4' energy: -75.466 flat angles P-C4'-P energy: -47.827 tors. eta vs tors. theta energy: -113.425 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -1291.987886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.987886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.277336 (E_RNA) where: Base-Base interactions energy: -914.796 where: short stacking energy: -351.982 Base-Backbone interact. energy: -0.448 local terms energy: -378.033183 where: bonds (distance) C4'-P energy: -66.680 bonds (distance) P-C4' energy: -79.347 flat angles C4'-P-C4' energy: -73.529 flat angles P-C4'-P energy: -57.363 tors. eta vs tors. theta energy: -101.114 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -1253.107920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.107920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.542632 (E_RNA) where: Base-Base interactions energy: -888.325 where: short stacking energy: -372.910 Base-Backbone interact. energy: -3.380 local terms energy: -363.837664 where: bonds (distance) C4'-P energy: -65.146 bonds (distance) P-C4' energy: -76.368 flat angles C4'-P-C4' energy: -82.526 flat angles P-C4'-P energy: -46.036 tors. eta vs tors. theta energy: -93.762 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -1164.549979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.549979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.511840 (E_RNA) where: Base-Base interactions energy: -824.064 where: short stacking energy: -338.138 Base-Backbone interact. energy: -0.331 local terms energy: -344.116316 where: bonds (distance) C4'-P energy: -69.204 bonds (distance) P-C4' energy: -64.634 flat angles C4'-P-C4' energy: -67.235 flat angles P-C4'-P energy: -53.471 tors. eta vs tors. theta energy: -89.571 Dist. restrs. and SS energy: 3.962 (S_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: -1120.807350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.807350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.258482 (E_RNA) where: Base-Base interactions energy: -802.867 where: short stacking energy: -331.057 Base-Backbone interact. energy: 1.144 local terms energy: -321.534567 where: bonds (distance) C4'-P energy: -68.807 bonds (distance) P-C4' energy: -58.329 flat angles C4'-P-C4' energy: -76.492 flat angles P-C4'-P energy: -45.678 tors. eta vs tors. theta energy: -72.229 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -1066.965691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.965691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.041148 (E_RNA) where: Base-Base interactions energy: -744.429 where: short stacking energy: -303.037 Base-Backbone interact. energy: -1.107 local terms energy: -323.505171 where: bonds (distance) C4'-P energy: -73.791 bonds (distance) P-C4' energy: -68.986 flat angles C4'-P-C4' energy: -62.921 flat angles P-C4'-P energy: -45.163 tors. eta vs tors. theta energy: -72.644 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -1081.627987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.627987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.583048 (E_RNA) where: Base-Base interactions energy: -773.771 where: short stacking energy: -302.597 Base-Backbone interact. energy: 2.657 local terms energy: -320.468935 where: bonds (distance) C4'-P energy: -48.166 bonds (distance) P-C4' energy: -69.431 flat angles C4'-P-C4' energy: -75.958 flat angles P-C4'-P energy: -44.575 tors. eta vs tors. theta energy: -82.339 Dist. restrs. and SS energy: 9.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -993.052550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.052550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.152495 (E_RNA) where: Base-Base interactions energy: -711.608 where: short stacking energy: -301.930 Base-Backbone interact. energy: 4.903 local terms energy: -288.448058 where: bonds (distance) C4'-P energy: -56.050 bonds (distance) P-C4' energy: -44.104 flat angles C4'-P-C4' energy: -67.876 flat angles P-C4'-P energy: -40.456 tors. eta vs tors. theta energy: -79.961 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -960.384657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.384657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.439252 (E_RNA) where: Base-Base interactions energy: -676.922 where: short stacking energy: -254.823 Base-Backbone interact. energy: -1.832 local terms energy: -287.685375 where: bonds (distance) C4'-P energy: -62.260 bonds (distance) P-C4' energy: -46.376 flat angles C4'-P-C4' energy: -70.001 flat angles P-C4'-P energy: -40.566 tors. eta vs tors. theta energy: -68.482 Dist. restrs. and SS energy: 6.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1366.481344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.481344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.817703 (E_RNA) where: Base-Base interactions energy: -974.774 where: short stacking energy: -410.277 Base-Backbone interact. energy: -0.618 local terms energy: -392.425792 where: bonds (distance) C4'-P energy: -75.224 bonds (distance) P-C4' energy: -67.097 flat angles C4'-P-C4' energy: -86.604 flat angles P-C4'-P energy: -54.615 tors. eta vs tors. theta energy: -108.886 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -1322.739573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.739573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.395984 (E_RNA) where: Base-Base interactions energy: -955.684 where: short stacking energy: -404.527 Base-Backbone interact. energy: -0.933 local terms energy: -367.778256 where: bonds (distance) C4'-P energy: -60.126 bonds (distance) P-C4' energy: -72.767 flat angles C4'-P-C4' energy: -75.173 flat angles P-C4'-P energy: -47.179 tors. eta vs tors. theta energy: -112.533 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -1299.418121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.418121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.365065 (E_RNA) where: Base-Base interactions energy: -920.819 where: short stacking energy: -359.902 Base-Backbone interact. energy: -0.877 local terms energy: -380.668379 where: bonds (distance) C4'-P energy: -76.023 bonds (distance) P-C4' energy: -77.816 flat angles C4'-P-C4' energy: -78.804 flat angles P-C4'-P energy: -51.494 tors. eta vs tors. theta energy: -96.532 Dist. restrs. and SS energy: 2.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -1219.679388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.679388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.220151 (E_RNA) where: Base-Base interactions energy: -823.217 where: short stacking energy: -352.210 Base-Backbone interact. energy: -0.902 local terms energy: -397.100389 where: bonds (distance) C4'-P energy: -72.546 bonds (distance) P-C4' energy: -82.120 flat angles C4'-P-C4' energy: -89.962 flat angles P-C4'-P energy: -57.226 tors. eta vs tors. theta energy: -95.246 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -1128.354102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.354102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.607864 (E_RNA) where: Base-Base interactions energy: -796.028 where: short stacking energy: -318.766 Base-Backbone interact. energy: -1.131 local terms energy: -332.449029 where: bonds (distance) C4'-P energy: -69.788 bonds (distance) P-C4' energy: -63.090 flat angles C4'-P-C4' energy: -78.084 flat angles P-C4'-P energy: -50.102 tors. eta vs tors. theta energy: -71.385 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -1163.735862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.735862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.949890 (E_RNA) where: Base-Base interactions energy: -846.570 where: short stacking energy: -328.279 Base-Backbone interact. energy: -0.938 local terms energy: -318.441125 where: bonds (distance) C4'-P energy: -64.613 bonds (distance) P-C4' energy: -61.856 flat angles C4'-P-C4' energy: -65.999 flat angles P-C4'-P energy: -49.760 tors. eta vs tors. theta energy: -76.213 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -1125.510003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.510003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.641773 (E_RNA) where: Base-Base interactions energy: -824.650 where: short stacking energy: -321.426 Base-Backbone interact. energy: 1.617 local terms energy: -310.608404 where: bonds (distance) C4'-P energy: -64.775 bonds (distance) P-C4' energy: -58.207 flat angles C4'-P-C4' energy: -67.290 flat angles P-C4'-P energy: -40.906 tors. eta vs tors. theta energy: -79.430 Dist. restrs. and SS energy: 8.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -1017.025487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.025487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.845402 (E_RNA) where: Base-Base interactions energy: -711.294 where: short stacking energy: -302.759 Base-Backbone interact. energy: -2.948 local terms energy: -311.603234 where: bonds (distance) C4'-P energy: -56.633 bonds (distance) P-C4' energy: -69.520 flat angles C4'-P-C4' energy: -77.969 flat angles P-C4'-P energy: -41.575 tors. eta vs tors. theta energy: -65.906 Dist. restrs. and SS energy: 8.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -997.814989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.814989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.489331 (E_RNA) where: Base-Base interactions energy: -706.286 where: short stacking energy: -287.250 Base-Backbone interact. energy: -2.495 local terms energy: -291.708704 where: bonds (distance) C4'-P energy: -58.379 bonds (distance) P-C4' energy: -56.028 flat angles C4'-P-C4' energy: -73.387 flat angles P-C4'-P energy: -44.969 tors. eta vs tors. theta energy: -58.946 Dist. restrs. and SS energy: 2.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -962.038413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.038413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.638348 (E_RNA) where: Base-Base interactions energy: -711.856 where: short stacking energy: -283.907 Base-Backbone interact. energy: -0.109 local terms energy: -252.672742 where: bonds (distance) C4'-P energy: -58.510 bonds (distance) P-C4' energy: -38.257 flat angles C4'-P-C4' energy: -66.847 flat angles P-C4'-P energy: -28.866 tors. eta vs tors. theta energy: -60.193 Dist. restrs. and SS energy: 2.600 (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: 417 Temperature: 0.900000 Total energy: -1382.788665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.788665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.066494 (E_RNA) where: Base-Base interactions energy: -980.624 where: short stacking energy: -402.962 Base-Backbone interact. energy: -3.886 local terms energy: -399.556625 where: bonds (distance) C4'-P energy: -82.753 bonds (distance) P-C4' energy: -67.795 flat angles C4'-P-C4' energy: -87.695 flat angles P-C4'-P energy: -59.169 tors. eta vs tors. theta energy: -102.144 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -1338.097758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.097758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.603683 (E_RNA) where: Base-Base interactions energy: -962.201 where: short stacking energy: -385.399 Base-Backbone interact. energy: -0.932 local terms energy: -377.470545 where: bonds (distance) C4'-P energy: -69.542 bonds (distance) P-C4' energy: -67.424 flat angles C4'-P-C4' energy: -80.468 flat angles P-C4'-P energy: -58.934 tors. eta vs tors. theta energy: -101.102 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -1302.490753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.490753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.280257 (E_RNA) where: Base-Base interactions energy: -921.720 where: short stacking energy: -391.668 Base-Backbone interact. energy: 1.714 local terms energy: -383.274217 where: bonds (distance) C4'-P energy: -66.428 bonds (distance) P-C4' energy: -73.812 flat angles C4'-P-C4' energy: -82.084 flat angles P-C4'-P energy: -53.153 tors. eta vs tors. theta energy: -107.797 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -1212.487035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.487035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.137392 (E_RNA) where: Base-Base interactions energy: -850.442 where: short stacking energy: -350.683 Base-Backbone interact. energy: -0.828 local terms energy: -364.867409 where: bonds (distance) C4'-P energy: -65.114 bonds (distance) P-C4' energy: -78.846 flat angles C4'-P-C4' energy: -77.183 flat angles P-C4'-P energy: -53.207 tors. eta vs tors. theta energy: -90.517 Dist. restrs. and SS energy: 3.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -1177.202501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.202501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.672394 (E_RNA) where: Base-Base interactions energy: -821.476 where: short stacking energy: -328.769 Base-Backbone interact. energy: -0.672 local terms energy: -356.523949 where: bonds (distance) C4'-P energy: -62.888 bonds (distance) P-C4' energy: -66.574 flat angles C4'-P-C4' energy: -84.641 flat angles P-C4'-P energy: -56.061 tors. eta vs tors. theta energy: -86.361 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -1120.995064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.995064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.013365 (E_RNA) where: Base-Base interactions energy: -778.385 where: short stacking energy: -301.853 Base-Backbone interact. energy: -3.564 local terms energy: -343.064416 where: bonds (distance) C4'-P energy: -65.599 bonds (distance) P-C4' energy: -70.046 flat angles C4'-P-C4' energy: -78.479 flat angles P-C4'-P energy: -55.008 tors. eta vs tors. theta energy: -73.932 Dist. restrs. and SS energy: 4.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -1145.517424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.517424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.341203 (E_RNA) where: Base-Base interactions energy: -803.980 where: short stacking energy: -318.543 Base-Backbone interact. energy: 1.491 local terms energy: -346.851745 where: bonds (distance) C4'-P energy: -63.255 bonds (distance) P-C4' energy: -71.643 flat angles C4'-P-C4' energy: -74.417 flat angles P-C4'-P energy: -42.417 tors. eta vs tors. theta energy: -95.121 Dist. restrs. and SS energy: 3.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -1021.272643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.272643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.900272 (E_RNA) where: Base-Base interactions energy: -716.499 where: short stacking energy: -292.714 Base-Backbone interact. energy: 0.670 local terms energy: -307.070800 where: bonds (distance) C4'-P energy: -59.383 bonds (distance) P-C4' energy: -65.302 flat angles C4'-P-C4' energy: -67.993 flat angles P-C4'-P energy: -42.596 tors. eta vs tors. theta energy: -71.797 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -998.650593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.650593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.420641 (E_RNA) where: Base-Base interactions energy: -689.213 where: short stacking energy: -277.069 Base-Backbone interact. energy: -1.645 local terms energy: -315.562368 where: bonds (distance) C4'-P energy: -65.445 bonds (distance) P-C4' energy: -55.699 flat angles C4'-P-C4' energy: -77.331 flat angles P-C4'-P energy: -43.668 tors. eta vs tors. theta energy: -73.420 Dist. restrs. and SS energy: 7.770 (S_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: 417 Temperature: 1.350000 Total energy: -1002.065635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.065635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.682064 (E_RNA) where: Base-Base interactions energy: -715.470 where: short stacking energy: -275.501 Base-Backbone interact. energy: 3.838 local terms energy: -293.049608 where: bonds (distance) C4'-P energy: -71.078 bonds (distance) P-C4' energy: -53.002 flat angles C4'-P-C4' energy: -57.790 flat angles P-C4'-P energy: -42.513 tors. eta vs tors. theta energy: -68.667 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1366.154339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.154339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.678024 (E_RNA) where: Base-Base interactions energy: -973.946 where: short stacking energy: -373.850 Base-Backbone interact. energy: -2.164 local terms energy: -391.567605 where: bonds (distance) C4'-P energy: -76.821 bonds (distance) P-C4' energy: -72.352 flat angles C4'-P-C4' energy: -90.757 flat angles P-C4'-P energy: -46.335 tors. eta vs tors. theta energy: -105.302 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1338.862048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.862048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.496283 (E_RNA) where: Base-Base interactions energy: -944.383 where: short stacking energy: -396.749 Base-Backbone interact. energy: 0.752 local terms energy: -395.865264 where: bonds (distance) C4'-P energy: -71.862 bonds (distance) P-C4' energy: -76.234 flat angles C4'-P-C4' energy: -84.731 flat angles P-C4'-P energy: -55.079 tors. eta vs tors. theta energy: -107.958 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -1298.151228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.151228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.999083 (E_RNA) where: Base-Base interactions energy: -925.519 where: short stacking energy: -401.011 Base-Backbone interact. energy: -2.116 local terms energy: -373.364713 where: bonds (distance) C4'-P energy: -63.502 bonds (distance) P-C4' energy: -66.077 flat angles C4'-P-C4' energy: -88.075 flat angles P-C4'-P energy: -47.560 tors. eta vs tors. theta energy: -108.151 Dist. restrs. and SS energy: 2.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -1225.089848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.089848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.322659 (E_RNA) where: Base-Base interactions energy: -871.243 where: short stacking energy: -356.521 Base-Backbone interact. energy: -0.095 local terms energy: -356.984261 where: bonds (distance) C4'-P energy: -64.583 bonds (distance) P-C4' energy: -69.399 flat angles C4'-P-C4' energy: -74.042 flat angles P-C4'-P energy: -51.350 tors. eta vs tors. theta energy: -97.611 Dist. restrs. and SS energy: 3.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -1168.691913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.691913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.486524 (E_RNA) where: Base-Base interactions energy: -823.751 where: short stacking energy: -348.743 Base-Backbone interact. energy: 0.905 local terms energy: -346.640779 where: bonds (distance) C4'-P energy: -60.118 bonds (distance) P-C4' energy: -79.022 flat angles C4'-P-C4' energy: -67.521 flat angles P-C4'-P energy: -42.643 tors. eta vs tors. theta energy: -97.336 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -1097.067416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.067416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.949978 (E_RNA) where: Base-Base interactions energy: -777.888 where: short stacking energy: -305.382 Base-Backbone interact. energy: -2.218 local terms energy: -320.843818 where: bonds (distance) C4'-P energy: -57.241 bonds (distance) P-C4' energy: -67.936 flat angles C4'-P-C4' energy: -77.449 flat angles P-C4'-P energy: -41.755 tors. eta vs tors. theta energy: -76.463 Dist. restrs. and SS energy: 3.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -1102.802838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.802838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.662134 (E_RNA) where: Base-Base interactions energy: -791.973 where: short stacking energy: -330.449 Base-Backbone interact. energy: -0.384 local terms energy: -312.304783 where: bonds (distance) C4'-P energy: -58.882 bonds (distance) P-C4' energy: -54.849 flat angles C4'-P-C4' energy: -72.183 flat angles P-C4'-P energy: -44.348 tors. eta vs tors. theta energy: -82.042 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -1036.621038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.621038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.230351 (E_RNA) where: Base-Base interactions energy: -740.947 where: short stacking energy: -307.698 Base-Backbone interact. energy: -0.205 local terms energy: -305.078285 where: bonds (distance) C4'-P energy: -55.233 bonds (distance) P-C4' energy: -55.267 flat angles C4'-P-C4' energy: -71.219 flat angles P-C4'-P energy: -42.077 tors. eta vs tors. theta energy: -81.283 Dist. restrs. and SS energy: 9.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -1002.471968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.471968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.583905 (E_RNA) where: Base-Base interactions energy: -685.261 where: short stacking energy: -277.021 Base-Backbone interact. energy: -1.742 local terms energy: -316.580582 where: bonds (distance) C4'-P energy: -65.562 bonds (distance) P-C4' energy: -74.347 flat angles C4'-P-C4' energy: -67.485 flat angles P-C4'-P energy: -44.994 tors. eta vs tors. theta energy: -64.192 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -990.535006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.535006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.259262 (E_RNA) where: Base-Base interactions energy: -694.716 where: short stacking energy: -282.707 Base-Backbone interact. energy: -0.003 local terms energy: -300.540749 where: bonds (distance) C4'-P energy: -52.415 bonds (distance) P-C4' energy: -72.596 flat angles C4'-P-C4' energy: -68.245 flat angles P-C4'-P energy: -46.187 tors. eta vs tors. theta energy: -61.098 Dist. restrs. and SS energy: 4.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1354.556451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.556451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.765069 (E_RNA) where: Base-Base interactions energy: -970.624 where: short stacking energy: -382.289 Base-Backbone interact. energy: -2.903 local terms energy: -382.237821 where: bonds (distance) C4'-P energy: -73.890 bonds (distance) P-C4' energy: -69.932 flat angles C4'-P-C4' energy: -77.032 flat angles P-C4'-P energy: -55.814 tors. eta vs tors. theta energy: -105.570 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1328.351638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.351638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.843733 (E_RNA) where: Base-Base interactions energy: -930.155 where: short stacking energy: -396.429 Base-Backbone interact. energy: -1.182 local terms energy: -398.506959 where: bonds (distance) C4'-P energy: -66.155 bonds (distance) P-C4' energy: -83.184 flat angles C4'-P-C4' energy: -81.208 flat angles P-C4'-P energy: -56.219 tors. eta vs tors. theta energy: -111.741 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -1324.145916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.145916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.930917 (E_RNA) where: Base-Base interactions energy: -952.427 where: short stacking energy: -378.914 Base-Backbone interact. energy: -1.968 local terms energy: -371.536387 where: bonds (distance) C4'-P energy: -64.981 bonds (distance) P-C4' energy: -68.558 flat angles C4'-P-C4' energy: -77.796 flat angles P-C4'-P energy: -63.519 tors. eta vs tors. theta energy: -96.683 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -1281.399692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.399692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.534875 (E_RNA) where: Base-Base interactions energy: -909.319 where: short stacking energy: -381.535 Base-Backbone interact. energy: -0.079 local terms energy: -375.136966 where: bonds (distance) C4'-P energy: -71.582 bonds (distance) P-C4' energy: -60.893 flat angles C4'-P-C4' energy: -88.085 flat angles P-C4'-P energy: -58.959 tors. eta vs tors. theta energy: -95.618 Dist. restrs. and SS energy: 3.135 (S_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: 419 Temperature: 1.100000 Total energy: -1205.370518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.370518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.960989 (E_RNA) where: Base-Base interactions energy: -837.588 where: short stacking energy: -363.211 Base-Backbone interact. energy: 3.245 local terms energy: -373.617946 where: bonds (distance) C4'-P energy: -72.278 bonds (distance) P-C4' energy: -73.397 flat angles C4'-P-C4' energy: -83.934 flat angles P-C4'-P energy: -54.116 tors. eta vs tors. theta energy: -89.894 Dist. restrs. and SS energy: 2.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -1113.315802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.315802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.937394 (E_RNA) where: Base-Base interactions energy: -790.003 where: short stacking energy: -323.128 Base-Backbone interact. energy: -0.745 local terms energy: -325.189071 where: bonds (distance) C4'-P energy: -57.863 bonds (distance) P-C4' energy: -62.521 flat angles C4'-P-C4' energy: -68.798 flat angles P-C4'-P energy: -52.558 tors. eta vs tors. theta energy: -83.449 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -1143.668315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.668315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.486004 (E_RNA) where: Base-Base interactions energy: -795.622 where: short stacking energy: -329.525 Base-Backbone interact. energy: 1.177 local terms energy: -351.040737 where: bonds (distance) C4'-P energy: -63.742 bonds (distance) P-C4' energy: -65.735 flat angles C4'-P-C4' energy: -75.107 flat angles P-C4'-P energy: -52.923 tors. eta vs tors. theta energy: -93.534 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -1062.940540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.940540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.781067 (E_RNA) where: Base-Base interactions energy: -743.908 where: short stacking energy: -285.672 Base-Backbone interact. energy: 0.273 local terms energy: -324.145869 where: bonds (distance) C4'-P energy: -76.016 bonds (distance) P-C4' energy: -62.974 flat angles C4'-P-C4' energy: -71.830 flat angles P-C4'-P energy: -45.203 tors. eta vs tors. theta energy: -68.123 Dist. restrs. and SS energy: 4.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -995.200881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.200881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.357218 (E_RNA) where: Base-Base interactions energy: -688.337 where: short stacking energy: -284.974 Base-Backbone interact. energy: 2.569 local terms energy: -314.589062 where: bonds (distance) C4'-P energy: -58.666 bonds (distance) P-C4' energy: -71.860 flat angles C4'-P-C4' energy: -58.904 flat angles P-C4'-P energy: -46.502 tors. eta vs tors. theta energy: -78.657 Dist. restrs. and SS energy: 5.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -966.753944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.753944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.358206 (E_RNA) where: Base-Base interactions energy: -678.980 where: short stacking energy: -253.622 Base-Backbone interact. energy: -2.015 local terms energy: -289.363656 where: bonds (distance) C4'-P energy: -70.969 bonds (distance) P-C4' energy: -45.551 flat angles C4'-P-C4' energy: -65.225 flat angles P-C4'-P energy: -49.997 tors. eta vs tors. theta energy: -57.622 Dist. restrs. and SS energy: 3.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1371.663096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.663096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.953990 (E_RNA) where: Base-Base interactions energy: -954.101 where: short stacking energy: -414.623 Base-Backbone interact. energy: -3.529 local terms energy: -415.323837 where: bonds (distance) C4'-P energy: -70.507 bonds (distance) P-C4' energy: -76.608 flat angles C4'-P-C4' energy: -88.165 flat angles P-C4'-P energy: -65.921 tors. eta vs tors. theta energy: -114.122 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -1329.047941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.047941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.406733 (E_RNA) where: Base-Base interactions energy: -939.314 where: short stacking energy: -379.085 Base-Backbone interact. energy: 0.581 local terms energy: -391.674410 where: bonds (distance) C4'-P energy: -67.519 bonds (distance) P-C4' energy: -73.367 flat angles C4'-P-C4' energy: -86.664 flat angles P-C4'-P energy: -54.755 tors. eta vs tors. theta energy: -109.369 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -1289.730773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.730773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.560174 (E_RNA) where: Base-Base interactions energy: -916.040 where: short stacking energy: -382.205 Base-Backbone interact. energy: -1.001 local terms energy: -376.519392 where: bonds (distance) C4'-P energy: -66.081 bonds (distance) P-C4' energy: -65.208 flat angles C4'-P-C4' energy: -82.719 flat angles P-C4'-P energy: -59.754 tors. eta vs tors. theta energy: -102.757 Dist. restrs. and SS energy: 3.829 (S_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: 420 Temperature: 1.050000 Total energy: -1268.931023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.931023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.860258 (E_RNA) where: Base-Base interactions energy: -928.696 where: short stacking energy: -364.914 Base-Backbone interact. energy: 0.764 local terms energy: -341.928563 where: bonds (distance) C4'-P energy: -72.299 bonds (distance) P-C4' energy: -69.942 flat angles C4'-P-C4' energy: -74.168 flat angles P-C4'-P energy: -42.914 tors. eta vs tors. theta energy: -82.606 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -1194.070348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.070348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.035809 (E_RNA) where: Base-Base interactions energy: -843.976 where: short stacking energy: -366.669 Base-Backbone interact. energy: 1.325 local terms energy: -352.384499 where: bonds (distance) C4'-P energy: -68.072 bonds (distance) P-C4' energy: -66.600 flat angles C4'-P-C4' energy: -80.091 flat angles P-C4'-P energy: -45.872 tors. eta vs tors. theta energy: -91.749 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -1154.097238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.097238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.056933 (E_RNA) where: Base-Base interactions energy: -794.398 where: short stacking energy: -340.476 Base-Backbone interact. energy: -0.078 local terms energy: -364.580627 where: bonds (distance) C4'-P energy: -58.413 bonds (distance) P-C4' energy: -68.152 flat angles C4'-P-C4' energy: -83.561 flat angles P-C4'-P energy: -62.197 tors. eta vs tors. theta energy: -92.258 Dist. restrs. and SS energy: 4.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -1101.908629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.908629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.279019 (E_RNA) where: Base-Base interactions energy: -791.632 where: short stacking energy: -326.380 Base-Backbone interact. energy: -1.669 local terms energy: -310.978692 where: bonds (distance) C4'-P energy: -57.312 bonds (distance) P-C4' energy: -54.702 flat angles C4'-P-C4' energy: -78.417 flat angles P-C4'-P energy: -47.804 tors. eta vs tors. theta energy: -72.743 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -1044.771564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.771564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.115511 (E_RNA) where: Base-Base interactions energy: -744.284 where: short stacking energy: -318.569 Base-Backbone interact. energy: -0.365 local terms energy: -301.466884 where: bonds (distance) C4'-P energy: -54.662 bonds (distance) P-C4' energy: -49.773 flat angles C4'-P-C4' energy: -70.681 flat angles P-C4'-P energy: -42.706 tors. eta vs tors. theta energy: -83.645 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -982.383867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.383867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.659059 (E_RNA) where: Base-Base interactions energy: -682.828 where: short stacking energy: -268.418 Base-Backbone interact. energy: -1.109 local terms energy: -306.722158 where: bonds (distance) C4'-P energy: -58.557 bonds (distance) P-C4' energy: -73.826 flat angles C4'-P-C4' energy: -74.930 flat angles P-C4'-P energy: -36.081 tors. eta vs tors. theta energy: -63.329 Dist. restrs. and SS energy: 8.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -925.297219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.297219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.173273 (E_RNA) where: Base-Base interactions energy: -661.185 where: short stacking energy: -250.084 Base-Backbone interact. energy: -1.613 local terms energy: -266.375503 where: bonds (distance) C4'-P energy: -47.888 bonds (distance) P-C4' energy: -51.353 flat angles C4'-P-C4' energy: -76.881 flat angles P-C4'-P energy: -41.811 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 3.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1372.530616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.530616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.573290 (E_RNA) where: Base-Base interactions energy: -969.849 where: short stacking energy: -422.032 Base-Backbone interact. energy: 0.629 local terms energy: -405.352799 where: bonds (distance) C4'-P energy: -73.509 bonds (distance) P-C4' energy: -70.583 flat angles C4'-P-C4' energy: -85.869 flat angles P-C4'-P energy: -59.666 tors. eta vs tors. theta energy: -115.726 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -1317.259414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.259414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.136842 (E_RNA) where: Base-Base interactions energy: -928.729 where: short stacking energy: -385.818 Base-Backbone interact. energy: -3.548 local terms energy: -386.859971 where: bonds (distance) C4'-P energy: -73.028 bonds (distance) P-C4' energy: -76.583 flat angles C4'-P-C4' energy: -84.537 flat angles P-C4'-P energy: -49.615 tors. eta vs tors. theta energy: -103.097 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -1275.097341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.097341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.690682 (E_RNA) where: Base-Base interactions energy: -925.098 where: short stacking energy: -367.795 Base-Backbone interact. energy: 0.269 local terms energy: -352.862334 where: bonds (distance) C4'-P energy: -57.490 bonds (distance) P-C4' energy: -70.522 flat angles C4'-P-C4' energy: -69.571 flat angles P-C4'-P energy: -55.446 tors. eta vs tors. theta energy: -99.833 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -1268.587595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.587595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.423502 (E_RNA) where: Base-Base interactions energy: -908.567 where: short stacking energy: -372.476 Base-Backbone interact. energy: -1.557 local terms energy: -359.299525 where: bonds (distance) C4'-P energy: -71.352 bonds (distance) P-C4' energy: -76.723 flat angles C4'-P-C4' energy: -78.551 flat angles P-C4'-P energy: -39.730 tors. eta vs tors. theta energy: -92.944 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -1167.716969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.716969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.330184 (E_RNA) where: Base-Base interactions energy: -856.203 where: short stacking energy: -346.860 Base-Backbone interact. energy: -1.282 local terms energy: -310.844592 where: bonds (distance) C4'-P energy: -61.764 bonds (distance) P-C4' energy: -56.459 flat angles C4'-P-C4' energy: -67.544 flat angles P-C4'-P energy: -40.604 tors. eta vs tors. theta energy: -84.473 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -1117.647264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.647264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.090437 (E_RNA) where: Base-Base interactions energy: -777.871 where: short stacking energy: -307.166 Base-Backbone interact. energy: -2.428 local terms energy: -340.791396 where: bonds (distance) C4'-P energy: -59.973 bonds (distance) P-C4' energy: -74.099 flat angles C4'-P-C4' energy: -70.885 flat angles P-C4'-P energy: -58.727 tors. eta vs tors. theta energy: -77.108 Dist. restrs. and SS energy: 3.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -1080.542723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.542723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.785076 (E_RNA) where: Base-Base interactions energy: -753.863 where: short stacking energy: -320.008 Base-Backbone interact. energy: -2.127 local terms energy: -327.795011 where: bonds (distance) C4'-P energy: -64.148 bonds (distance) P-C4' energy: -64.614 flat angles C4'-P-C4' energy: -70.997 flat angles P-C4'-P energy: -45.160 tors. eta vs tors. theta energy: -82.876 Dist. restrs. and SS energy: 3.242 (S_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: 421 Temperature: 1.250000 Total energy: -1080.337220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.337220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.946343 (E_RNA) where: Base-Base interactions energy: -762.137 where: short stacking energy: -330.360 Base-Backbone interact. energy: 1.046 local terms energy: -320.854799 where: bonds (distance) C4'-P energy: -61.835 bonds (distance) P-C4' energy: -69.932 flat angles C4'-P-C4' energy: -65.122 flat angles P-C4'-P energy: -44.137 tors. eta vs tors. theta energy: -79.828 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -971.913356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.913356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.284979 (E_RNA) where: Base-Base interactions energy: -684.222 where: short stacking energy: -284.179 Base-Backbone interact. energy: -1.410 local terms energy: -293.652761 where: bonds (distance) C4'-P energy: -59.453 bonds (distance) P-C4' energy: -70.762 flat angles C4'-P-C4' energy: -68.972 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -69.228 Dist. restrs. and SS energy: 7.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -923.280568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.280568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.835957 (E_RNA) where: Base-Base interactions energy: -623.991 where: short stacking energy: -246.783 Base-Backbone interact. energy: -2.106 local terms energy: -306.739824 where: bonds (distance) C4'-P energy: -74.950 bonds (distance) P-C4' energy: -62.246 flat angles C4'-P-C4' energy: -70.681 flat angles P-C4'-P energy: -39.708 tors. eta vs tors. theta energy: -59.155 Dist. restrs. and SS energy: 9.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1361.278314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.278314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.299336 (E_RNA) where: Base-Base interactions energy: -961.826 where: short stacking energy: -397.426 Base-Backbone interact. energy: -0.980 local terms energy: -399.493026 where: bonds (distance) C4'-P energy: -68.204 bonds (distance) P-C4' energy: -69.588 flat angles C4'-P-C4' energy: -87.673 flat angles P-C4'-P energy: -57.127 tors. eta vs tors. theta energy: -116.901 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -1318.522946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.522946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.829328 (E_RNA) where: Base-Base interactions energy: -922.343 where: short stacking energy: -381.216 Base-Backbone interact. energy: -2.902 local terms energy: -393.584012 where: bonds (distance) C4'-P energy: -65.027 bonds (distance) P-C4' energy: -71.411 flat angles C4'-P-C4' energy: -90.440 flat angles P-C4'-P energy: -57.547 tors. eta vs tors. theta energy: -109.159 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -1300.293867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.293867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.837498 (E_RNA) where: Base-Base interactions energy: -929.518 where: short stacking energy: -391.873 Base-Backbone interact. energy: -2.719 local terms energy: -368.599863 where: bonds (distance) C4'-P energy: -63.595 bonds (distance) P-C4' energy: -74.872 flat angles C4'-P-C4' energy: -90.377 flat angles P-C4'-P energy: -44.480 tors. eta vs tors. theta energy: -95.275 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -1257.897174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.897174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.292587 (E_RNA) where: Base-Base interactions energy: -895.287 where: short stacking energy: -354.759 Base-Backbone interact. energy: -0.451 local terms energy: -365.554256 where: bonds (distance) C4'-P energy: -71.130 bonds (distance) P-C4' energy: -66.438 flat angles C4'-P-C4' energy: -78.216 flat angles P-C4'-P energy: -50.208 tors. eta vs tors. theta energy: -99.562 Dist. restrs. and SS energy: 3.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -1179.250445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.250445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.538786 (E_RNA) where: Base-Base interactions energy: -839.692 where: short stacking energy: -341.836 Base-Backbone interact. energy: -1.013 local terms energy: -339.833980 where: bonds (distance) C4'-P energy: -68.891 bonds (distance) P-C4' energy: -59.842 flat angles C4'-P-C4' energy: -80.689 flat angles P-C4'-P energy: -45.912 tors. eta vs tors. theta energy: -84.500 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -1106.252987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.252987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.212499 (E_RNA) where: Base-Base interactions energy: -787.501 where: short stacking energy: -329.076 Base-Backbone interact. energy: -0.434 local terms energy: -322.278217 where: bonds (distance) C4'-P energy: -59.055 bonds (distance) P-C4' energy: -68.002 flat angles C4'-P-C4' energy: -70.966 flat angles P-C4'-P energy: -44.029 tors. eta vs tors. theta energy: -80.226 Dist. restrs. and SS energy: 3.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -1067.288409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.288409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.369528 (E_RNA) where: Base-Base interactions energy: -750.952 where: short stacking energy: -310.783 Base-Backbone interact. energy: -0.294 local terms energy: -320.124179 where: bonds (distance) C4'-P energy: -57.053 bonds (distance) P-C4' energy: -63.805 flat angles C4'-P-C4' energy: -73.969 flat angles P-C4'-P energy: -51.257 tors. eta vs tors. theta energy: -74.041 Dist. restrs. and SS energy: 4.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -1037.261306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.261306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.463959 (E_RNA) where: Base-Base interactions energy: -709.732 where: short stacking energy: -289.024 Base-Backbone interact. energy: -1.575 local terms energy: -329.157098 where: bonds (distance) C4'-P energy: -70.422 bonds (distance) P-C4' energy: -64.762 flat angles C4'-P-C4' energy: -75.275 flat angles P-C4'-P energy: -44.381 tors. eta vs tors. theta energy: -74.318 Dist. restrs. and SS energy: 3.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -989.642617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.642617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.207207 (E_RNA) where: Base-Base interactions energy: -687.467 where: short stacking energy: -279.831 Base-Backbone interact. energy: -0.147 local terms energy: -309.592972 where: bonds (distance) C4'-P energy: -56.051 bonds (distance) P-C4' energy: -60.630 flat angles C4'-P-C4' energy: -70.674 flat angles P-C4'-P energy: -50.084 tors. eta vs tors. theta energy: -72.155 Dist. restrs. and SS energy: 7.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -886.590561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.590561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.898567 (E_RNA) where: Base-Base interactions energy: -635.272 where: short stacking energy: -253.248 Base-Backbone interact. energy: 0.231 local terms energy: -260.857648 where: bonds (distance) C4'-P energy: -45.418 bonds (distance) P-C4' energy: -59.278 flat angles C4'-P-C4' energy: -56.016 flat angles P-C4'-P energy: -47.711 tors. eta vs tors. theta energy: -52.434 Dist. restrs. and SS energy: 9.308 (S_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: 423 Temperature: 0.900000 Total energy: -1370.265200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.265200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.685431 (E_RNA) where: Base-Base interactions energy: -972.667 where: short stacking energy: -416.077 Base-Backbone interact. energy: -0.516 local terms energy: -398.502612 where: bonds (distance) C4'-P energy: -70.284 bonds (distance) P-C4' energy: -74.488 flat angles C4'-P-C4' energy: -88.691 flat angles P-C4'-P energy: -52.168 tors. eta vs tors. theta energy: -112.873 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -1331.473224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.473224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.858793 (E_RNA) where: Base-Base interactions energy: -939.598 where: short stacking energy: -370.896 Base-Backbone interact. energy: -3.361 local terms energy: -388.899932 where: bonds (distance) C4'-P energy: -72.636 bonds (distance) P-C4' energy: -74.784 flat angles C4'-P-C4' energy: -86.698 flat angles P-C4'-P energy: -50.861 tors. eta vs tors. theta energy: -103.922 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -1314.825228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.825228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.744485 (E_RNA) where: Base-Base interactions energy: -938.175 where: short stacking energy: -366.152 Base-Backbone interact. energy: -2.874 local terms energy: -374.696216 where: bonds (distance) C4'-P energy: -71.852 bonds (distance) P-C4' energy: -75.788 flat angles C4'-P-C4' energy: -75.851 flat angles P-C4'-P energy: -52.762 tors. eta vs tors. theta energy: -98.443 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -1272.388070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.388070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.751250 (E_RNA) where: Base-Base interactions energy: -915.702 where: short stacking energy: -378.834 Base-Backbone interact. energy: -2.888 local terms energy: -357.161296 where: bonds (distance) C4'-P energy: -66.689 bonds (distance) P-C4' energy: -63.634 flat angles C4'-P-C4' energy: -79.072 flat angles P-C4'-P energy: -43.860 tors. eta vs tors. theta energy: -103.908 Dist. restrs. and SS energy: 3.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -1176.236584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.236584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.410464 (E_RNA) where: Base-Base interactions energy: -824.520 where: short stacking energy: -322.176 Base-Backbone interact. energy: 2.033 local terms energy: -356.924152 where: bonds (distance) C4'-P energy: -79.947 bonds (distance) P-C4' energy: -73.401 flat angles C4'-P-C4' energy: -69.629 flat angles P-C4'-P energy: -42.580 tors. eta vs tors. theta energy: -91.367 Dist. restrs. and SS energy: 3.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -1098.300614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.300614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.875729 (E_RNA) where: Base-Base interactions energy: -769.986 where: short stacking energy: -314.502 Base-Backbone interact. energy: 0.996 local terms energy: -330.886050 where: bonds (distance) C4'-P energy: -72.840 bonds (distance) P-C4' energy: -47.169 flat angles C4'-P-C4' energy: -73.296 flat angles P-C4'-P energy: -49.686 tors. eta vs tors. theta energy: -87.895 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -1082.728530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.728530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.327134 (E_RNA) where: Base-Base interactions energy: -783.718 where: short stacking energy: -319.744 Base-Backbone interact. energy: -0.394 local terms energy: -301.215765 where: bonds (distance) C4'-P energy: -65.614 bonds (distance) P-C4' energy: -44.862 flat angles C4'-P-C4' energy: -76.574 flat angles P-C4'-P energy: -35.709 tors. eta vs tors. theta energy: -78.456 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -1027.692202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.692202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.010313 (E_RNA) where: Base-Base interactions energy: -720.168 where: short stacking energy: -305.771 Base-Backbone interact. energy: -0.669 local terms energy: -310.173338 where: bonds (distance) C4'-P energy: -49.129 bonds (distance) P-C4' energy: -64.249 flat angles C4'-P-C4' energy: -73.993 flat angles P-C4'-P energy: -41.619 tors. eta vs tors. theta energy: -81.183 Dist. restrs. and SS energy: 3.318 (S_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: 423 Temperature: 1.300000 Total energy: -1010.126277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.126277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.262710 (E_RNA) where: Base-Base interactions energy: -716.167 where: short stacking energy: -287.266 Base-Backbone interact. energy: -1.134 local terms energy: -296.962473 where: bonds (distance) C4'-P energy: -55.958 bonds (distance) P-C4' energy: -58.622 flat angles C4'-P-C4' energy: -76.972 flat angles P-C4'-P energy: -33.348 tors. eta vs tors. theta energy: -72.063 Dist. restrs. and SS energy: 4.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -925.750272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.750272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.232965 (E_RNA) where: Base-Base interactions energy: -646.541 where: short stacking energy: -256.307 Base-Backbone interact. energy: -1.389 local terms energy: -284.302624 where: bonds (distance) C4'-P energy: -63.096 bonds (distance) P-C4' energy: -69.133 flat angles C4'-P-C4' energy: -63.390 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -70.521 Dist. restrs. and SS energy: 6.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1383.114625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.114625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.978740 (E_RNA) where: Base-Base interactions energy: -964.064 where: short stacking energy: -406.983 Base-Backbone interact. energy: -1.878 local terms energy: -419.036677 where: bonds (distance) C4'-P energy: -77.044 bonds (distance) P-C4' energy: -80.508 flat angles C4'-P-C4' energy: -83.451 flat angles P-C4'-P energy: -62.951 tors. eta vs tors. theta energy: -115.083 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -1326.045475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.045475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.711814 (E_RNA) where: Base-Base interactions energy: -939.623 where: short stacking energy: -379.025 Base-Backbone interact. energy: -1.350 local terms energy: -386.738339 where: bonds (distance) C4'-P energy: -73.631 bonds (distance) P-C4' energy: -77.687 flat angles C4'-P-C4' energy: -82.978 flat angles P-C4'-P energy: -49.927 tors. eta vs tors. theta energy: -102.516 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -1316.027894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.027894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.935366 (E_RNA) where: Base-Base interactions energy: -937.171 where: short stacking energy: -381.082 Base-Backbone interact. energy: -2.386 local terms energy: -377.377770 where: bonds (distance) C4'-P energy: -65.298 bonds (distance) P-C4' energy: -74.999 flat angles C4'-P-C4' energy: -87.763 flat angles P-C4'-P energy: -52.863 tors. eta vs tors. theta energy: -96.454 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -1279.622300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.622300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.989285 (E_RNA) where: Base-Base interactions energy: -910.850 where: short stacking energy: -362.733 Base-Backbone interact. energy: 0.908 local terms energy: -373.047235 where: bonds (distance) C4'-P energy: -73.111 bonds (distance) P-C4' energy: -62.351 flat angles C4'-P-C4' energy: -81.028 flat angles P-C4'-P energy: -52.357 tors. eta vs tors. theta energy: -104.199 Dist. restrs. and SS energy: 3.367 (S_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: 424 Temperature: 1.100000 Total energy: -1151.815858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.815858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.465182 (E_RNA) where: Base-Base interactions energy: -813.774 where: short stacking energy: -316.646 Base-Backbone interact. energy: -3.366 local terms energy: -337.324829 where: bonds (distance) C4'-P energy: -53.376 bonds (distance) P-C4' energy: -69.791 flat angles C4'-P-C4' energy: -76.280 flat angles P-C4'-P energy: -49.282 tors. eta vs tors. theta energy: -88.595 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -1138.099468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.099468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.883772 (E_RNA) where: Base-Base interactions energy: -804.078 where: short stacking energy: -354.079 Base-Backbone interact. energy: -0.507 local terms energy: -338.298611 where: bonds (distance) C4'-P energy: -62.918 bonds (distance) P-C4' energy: -61.300 flat angles C4'-P-C4' energy: -80.735 flat angles P-C4'-P energy: -44.675 tors. eta vs tors. theta energy: -88.670 Dist. restrs. and SS energy: 4.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -1043.469999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.469999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.321303 (E_RNA) where: Base-Base interactions energy: -740.790 where: short stacking energy: -301.261 Base-Backbone interact. energy: -1.132 local terms energy: -303.399236 where: bonds (distance) C4'-P energy: -59.573 bonds (distance) P-C4' energy: -61.705 flat angles C4'-P-C4' energy: -63.042 flat angles P-C4'-P energy: -47.157 tors. eta vs tors. theta energy: -71.923 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -1043.353819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.353819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.148277 (E_RNA) where: Base-Base interactions energy: -720.081 where: short stacking energy: -286.789 Base-Backbone interact. energy: -1.195 local terms energy: -324.872100 where: bonds (distance) C4'-P energy: -58.073 bonds (distance) P-C4' energy: -71.020 flat angles C4'-P-C4' energy: -78.289 flat angles P-C4'-P energy: -42.638 tors. eta vs tors. theta energy: -74.852 Dist. restrs. and SS energy: 2.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -1044.650437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.650437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.984338 (E_RNA) where: Base-Base interactions energy: -755.399 where: short stacking energy: -310.873 Base-Backbone interact. energy: 2.617 local terms energy: -295.202721 where: bonds (distance) C4'-P energy: -48.940 bonds (distance) P-C4' energy: -58.034 flat angles C4'-P-C4' energy: -73.605 flat angles P-C4'-P energy: -31.577 tors. eta vs tors. theta energy: -83.047 Dist. restrs. and SS energy: 3.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -938.552399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.552399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.776108 (E_RNA) where: Base-Base interactions energy: -644.108 where: short stacking energy: -259.005 Base-Backbone interact. energy: 0.475 local terms energy: -301.143184 where: bonds (distance) C4'-P energy: -50.041 bonds (distance) P-C4' energy: -59.327 flat angles C4'-P-C4' energy: -79.444 flat angles P-C4'-P energy: -54.498 tors. eta vs tors. theta energy: -57.833 Dist. restrs. and SS energy: 6.224 (S_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: 425 Temperature: 0.900000 Total energy: -1379.908627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.908627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.678672 (E_RNA) where: Base-Base interactions energy: -955.857 where: short stacking energy: -412.560 Base-Backbone interact. energy: -2.224 local terms energy: -422.597028 where: bonds (distance) C4'-P energy: -83.103 bonds (distance) P-C4' energy: -83.684 flat angles C4'-P-C4' energy: -85.192 flat angles P-C4'-P energy: -60.058 tors. eta vs tors. theta energy: -110.559 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1291.171949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.171949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.943215 (E_RNA) where: Base-Base interactions energy: -917.421 where: short stacking energy: -381.710 Base-Backbone interact. energy: -1.185 local terms energy: -374.336934 where: bonds (distance) C4'-P energy: -70.113 bonds (distance) P-C4' energy: -71.845 flat angles C4'-P-C4' energy: -74.361 flat angles P-C4'-P energy: -49.171 tors. eta vs tors. theta energy: -108.847 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -1257.768260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.768260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.192312 (E_RNA) where: Base-Base interactions energy: -886.578 where: short stacking energy: -368.791 Base-Backbone interact. energy: -1.970 local terms energy: -370.644421 where: bonds (distance) C4'-P energy: -66.592 bonds (distance) P-C4' energy: -64.686 flat angles C4'-P-C4' energy: -91.324 flat angles P-C4'-P energy: -49.523 tors. eta vs tors. theta energy: -98.520 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -1277.748997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.748997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.471706 (E_RNA) where: Base-Base interactions energy: -896.152 where: short stacking energy: -363.807 Base-Backbone interact. energy: 0.374 local terms energy: -385.693024 where: bonds (distance) C4'-P energy: -76.811 bonds (distance) P-C4' energy: -67.978 flat angles C4'-P-C4' energy: -85.839 flat angles P-C4'-P energy: -47.660 tors. eta vs tors. theta energy: -107.404 Dist. restrs. and SS energy: 3.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -1197.701974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.701974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.587458 (E_RNA) where: Base-Base interactions energy: -848.982 where: short stacking energy: -337.337 Base-Backbone interact. energy: -0.911 local terms energy: -350.694903 where: bonds (distance) C4'-P energy: -65.270 bonds (distance) P-C4' energy: -75.141 flat angles C4'-P-C4' energy: -81.777 flat angles P-C4'-P energy: -35.017 tors. eta vs tors. theta energy: -93.489 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -1123.323520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.323520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.802950 (E_RNA) where: Base-Base interactions energy: -792.095 where: short stacking energy: -322.539 Base-Backbone interact. energy: -1.049 local terms energy: -332.659118 where: bonds (distance) C4'-P energy: -58.191 bonds (distance) P-C4' energy: -65.316 flat angles C4'-P-C4' energy: -77.466 flat angles P-C4'-P energy: -49.227 tors. eta vs tors. theta energy: -82.459 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -1054.836967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.836967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.488356 (E_RNA) where: Base-Base interactions energy: -739.591 where: short stacking energy: -312.175 Base-Backbone interact. energy: 3.273 local terms energy: -321.170404 where: bonds (distance) C4'-P energy: -70.047 bonds (distance) P-C4' energy: -69.793 flat angles C4'-P-C4' energy: -70.307 flat angles P-C4'-P energy: -34.731 tors. eta vs tors. theta energy: -76.292 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -1085.825937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.825937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.656071 (E_RNA) where: Base-Base interactions energy: -776.591 where: short stacking energy: -314.447 Base-Backbone interact. energy: -1.466 local terms energy: -309.599111 where: bonds (distance) C4'-P energy: -62.492 bonds (distance) P-C4' energy: -48.309 flat angles C4'-P-C4' energy: -75.224 flat angles P-C4'-P energy: -50.873 tors. eta vs tors. theta energy: -72.702 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -1027.760226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.760226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.632475 (E_RNA) where: Base-Base interactions energy: -722.548 where: short stacking energy: -293.592 Base-Backbone interact. energy: -0.392 local terms energy: -309.692378 where: bonds (distance) C4'-P energy: -57.501 bonds (distance) P-C4' energy: -67.291 flat angles C4'-P-C4' energy: -76.648 flat angles P-C4'-P energy: -41.230 tors. eta vs tors. theta energy: -67.022 Dist. restrs. and SS energy: 4.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -939.649242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.649242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.987349 (E_RNA) where: Base-Base interactions energy: -657.771 where: short stacking energy: -243.574 Base-Backbone interact. energy: -1.072 local terms energy: -282.144916 where: bonds (distance) C4'-P energy: -58.757 bonds (distance) P-C4' energy: -69.941 flat angles C4'-P-C4' energy: -60.503 flat angles P-C4'-P energy: -34.070 tors. eta vs tors. theta energy: -58.874 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1371.313796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.313796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.837497 (E_RNA) where: Base-Base interactions energy: -977.564 where: short stacking energy: -399.775 Base-Backbone interact. energy: -1.860 local terms energy: -393.412997 where: bonds (distance) C4'-P energy: -72.967 bonds (distance) P-C4' energy: -71.004 flat angles C4'-P-C4' energy: -82.538 flat angles P-C4'-P energy: -56.966 tors. eta vs tors. theta energy: -109.938 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -1325.379812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.379812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.490452 (E_RNA) where: Base-Base interactions energy: -933.831 where: short stacking energy: -396.747 Base-Backbone interact. energy: -1.613 local terms energy: -391.046225 where: bonds (distance) C4'-P energy: -69.026 bonds (distance) P-C4' energy: -84.517 flat angles C4'-P-C4' energy: -84.284 flat angles P-C4'-P energy: -52.262 tors. eta vs tors. theta energy: -100.957 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -1287.747463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.747463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.569127 (E_RNA) where: Base-Base interactions energy: -920.164 where: short stacking energy: -394.474 Base-Backbone interact. energy: -2.253 local terms energy: -366.151836 where: bonds (distance) C4'-P energy: -63.526 bonds (distance) P-C4' energy: -72.732 flat angles C4'-P-C4' energy: -75.187 flat angles P-C4'-P energy: -51.740 tors. eta vs tors. theta energy: -102.968 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -1234.629385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.629385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.900917 (E_RNA) where: Base-Base interactions energy: -859.777 where: short stacking energy: -352.978 Base-Backbone interact. energy: -2.995 local terms energy: -376.129018 where: bonds (distance) C4'-P energy: -73.727 bonds (distance) P-C4' energy: -64.271 flat angles C4'-P-C4' energy: -87.365 flat angles P-C4'-P energy: -58.779 tors. eta vs tors. theta energy: -91.987 Dist. restrs. and SS energy: 4.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -1169.112972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.112972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.022584 (E_RNA) where: Base-Base interactions energy: -819.282 where: short stacking energy: -333.478 Base-Backbone interact. energy: -0.933 local terms energy: -350.807509 where: bonds (distance) C4'-P energy: -65.956 bonds (distance) P-C4' energy: -69.380 flat angles C4'-P-C4' energy: -71.393 flat angles P-C4'-P energy: -56.262 tors. eta vs tors. theta energy: -87.817 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -1117.796597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.796597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.923067 (E_RNA) where: Base-Base interactions energy: -770.358 where: short stacking energy: -317.895 Base-Backbone interact. energy: -1.603 local terms energy: -346.962157 where: bonds (distance) C4'-P energy: -62.439 bonds (distance) P-C4' energy: -70.677 flat angles C4'-P-C4' energy: -88.960 flat angles P-C4'-P energy: -40.428 tors. eta vs tors. theta energy: -84.459 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -1122.022323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.022323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.883244 (E_RNA) where: Base-Base interactions energy: -803.740 where: short stacking energy: -322.740 Base-Backbone interact. energy: -2.925 local terms energy: -319.217915 where: bonds (distance) C4'-P energy: -56.833 bonds (distance) P-C4' energy: -64.742 flat angles C4'-P-C4' energy: -74.354 flat angles P-C4'-P energy: -39.084 tors. eta vs tors. theta energy: -84.205 Dist. restrs. and SS energy: 3.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -1073.802492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.802492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.568669 (E_RNA) where: Base-Base interactions energy: -759.377 where: short stacking energy: -310.143 Base-Backbone interact. energy: -1.880 local terms energy: -314.311920 where: bonds (distance) C4'-P energy: -55.140 bonds (distance) P-C4' energy: -60.884 flat angles C4'-P-C4' energy: -71.299 flat angles P-C4'-P energy: -47.613 tors. eta vs tors. theta energy: -79.376 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -1041.705951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.705951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.884403 (E_RNA) where: Base-Base interactions energy: -740.229 where: short stacking energy: -313.211 Base-Backbone interact. energy: -2.289 local terms energy: -308.366898 where: bonds (distance) C4'-P energy: -49.212 bonds (distance) P-C4' energy: -65.312 flat angles C4'-P-C4' energy: -66.307 flat angles P-C4'-P energy: -46.479 tors. eta vs tors. theta energy: -81.058 Dist. restrs. and SS energy: 9.178 (S_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: 426 Temperature: 1.350000 Total energy: -965.220822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.220822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.692018 (E_RNA) where: Base-Base interactions energy: -684.595 where: short stacking energy: -253.537 Base-Backbone interact. energy: -1.009 local terms energy: -284.087190 where: bonds (distance) C4'-P energy: -55.867 bonds (distance) P-C4' energy: -61.170 flat angles C4'-P-C4' energy: -65.301 flat angles P-C4'-P energy: -41.194 tors. eta vs tors. theta energy: -60.556 Dist. restrs. and SS energy: 4.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1372.595647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.595647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.432660 (E_RNA) where: Base-Base interactions energy: -970.487 where: short stacking energy: -399.437 Base-Backbone interact. energy: -0.825 local terms energy: -403.120841 where: bonds (distance) C4'-P energy: -84.636 bonds (distance) P-C4' energy: -74.111 flat angles C4'-P-C4' energy: -84.043 flat angles P-C4'-P energy: -49.574 tors. eta vs tors. theta energy: -110.757 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -1332.861255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.861255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.374525 (E_RNA) where: Base-Base interactions energy: -954.345 where: short stacking energy: -393.708 Base-Backbone interact. energy: -1.728 local terms energy: -377.302304 where: bonds (distance) C4'-P energy: -68.313 bonds (distance) P-C4' energy: -72.210 flat angles C4'-P-C4' energy: -83.888 flat angles P-C4'-P energy: -58.544 tors. eta vs tors. theta energy: -94.347 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -1309.403898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.403898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.074844 (E_RNA) where: Base-Base interactions energy: -913.811 where: short stacking energy: -378.736 Base-Backbone interact. energy: -0.940 local terms energy: -396.324530 where: bonds (distance) C4'-P energy: -67.463 bonds (distance) P-C4' energy: -75.881 flat angles C4'-P-C4' energy: -85.686 flat angles P-C4'-P energy: -53.268 tors. eta vs tors. theta energy: -114.027 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -1241.288020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.288020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.380253 (E_RNA) where: Base-Base interactions energy: -859.757 where: short stacking energy: -345.672 Base-Backbone interact. energy: 2.304 local terms energy: -386.926598 where: bonds (distance) C4'-P energy: -81.247 bonds (distance) P-C4' energy: -68.484 flat angles C4'-P-C4' energy: -86.815 flat angles P-C4'-P energy: -56.958 tors. eta vs tors. theta energy: -93.424 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -1155.805180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.805180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.543228 (E_RNA) where: Base-Base interactions energy: -793.388 where: short stacking energy: -341.556 Base-Backbone interact. energy: -1.140 local terms energy: -364.015208 where: bonds (distance) C4'-P energy: -79.230 bonds (distance) P-C4' energy: -68.343 flat angles C4'-P-C4' energy: -76.783 flat angles P-C4'-P energy: -51.801 tors. eta vs tors. theta energy: -87.858 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -1118.882964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.882964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.450831 (E_RNA) where: Base-Base interactions energy: -785.930 where: short stacking energy: -324.257 Base-Backbone interact. energy: -1.601 local terms energy: -332.919647 where: bonds (distance) C4'-P energy: -62.237 bonds (distance) P-C4' energy: -65.852 flat angles C4'-P-C4' energy: -68.358 flat angles P-C4'-P energy: -56.726 tors. eta vs tors. theta energy: -79.747 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -1086.647960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.647960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.487355 (E_RNA) where: Base-Base interactions energy: -764.980 where: short stacking energy: -319.547 Base-Backbone interact. energy: -2.184 local terms energy: -322.322864 where: bonds (distance) C4'-P energy: -58.588 bonds (distance) P-C4' energy: -65.141 flat angles C4'-P-C4' energy: -72.221 flat angles P-C4'-P energy: -42.791 tors. eta vs tors. theta energy: -83.581 Dist. restrs. and SS energy: 2.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -1029.797923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.797923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.865441 (E_RNA) where: Base-Base interactions energy: -713.532 where: short stacking energy: -274.716 Base-Backbone interact. energy: -0.582 local terms energy: -323.750838 where: bonds (distance) C4'-P energy: -65.589 bonds (distance) P-C4' energy: -62.012 flat angles C4'-P-C4' energy: -70.884 flat angles P-C4'-P energy: -52.235 tors. eta vs tors. theta energy: -73.032 Dist. restrs. and SS energy: 8.068 (S_DIST_RNA) chem. 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: -1014.436105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.436105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.071004 (E_RNA) where: Base-Base interactions energy: -717.975 where: short stacking energy: -290.403 Base-Backbone interact. energy: 2.072 local terms energy: -299.168578 where: bonds (distance) C4'-P energy: -62.076 bonds (distance) P-C4' energy: -50.040 flat angles C4'-P-C4' energy: -67.865 flat angles P-C4'-P energy: -45.215 tors. eta vs tors. theta energy: -73.973 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -965.101283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.101283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.032232 (E_RNA) where: Base-Base interactions energy: -661.612 where: short stacking energy: -246.145 Base-Backbone interact. energy: -2.013 local terms energy: -304.407404 where: bonds (distance) C4'-P energy: -60.402 bonds (distance) P-C4' energy: -66.388 flat angles C4'-P-C4' energy: -69.806 flat angles P-C4'-P energy: -34.902 tors. eta vs tors. theta energy: -72.909 Dist. restrs. and SS energy: 2.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1357.193507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.193507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.676731 (E_RNA) where: Base-Base interactions energy: -974.315 where: short stacking energy: -409.402 Base-Backbone interact. energy: -1.693 local terms energy: -381.668864 where: bonds (distance) C4'-P energy: -73.352 bonds (distance) P-C4' energy: -68.952 flat angles C4'-P-C4' energy: -74.897 flat angles P-C4'-P energy: -58.604 tors. eta vs tors. theta energy: -105.864 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -1342.167940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.167940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.511093 (E_RNA) where: Base-Base interactions energy: -940.771 where: short stacking energy: -381.844 Base-Backbone interact. energy: -4.418 local terms energy: -399.322274 where: bonds (distance) C4'-P energy: -68.248 bonds (distance) P-C4' energy: -75.619 flat angles C4'-P-C4' energy: -81.943 flat angles P-C4'-P energy: -62.082 tors. eta vs tors. theta energy: -111.429 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -1286.539439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.539439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.364142 (E_RNA) where: Base-Base interactions energy: -924.459 where: short stacking energy: -380.518 Base-Backbone interact. energy: 3.776 local terms energy: -368.680934 where: bonds (distance) C4'-P energy: -72.727 bonds (distance) P-C4' energy: -67.024 flat angles C4'-P-C4' energy: -74.001 flat angles P-C4'-P energy: -54.142 tors. eta vs tors. theta energy: -100.787 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -1263.626514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.626514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.723706 (E_RNA) where: Base-Base interactions energy: -897.944 where: short stacking energy: -366.329 Base-Backbone interact. energy: -1.587 local terms energy: -365.192769 where: bonds (distance) C4'-P energy: -58.030 bonds (distance) P-C4' energy: -78.056 flat angles C4'-P-C4' energy: -74.117 flat angles P-C4'-P energy: -51.446 tors. eta vs tors. theta energy: -103.544 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -1147.761490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.761490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.809078 (E_RNA) where: Base-Base interactions energy: -793.178 where: short stacking energy: -321.412 Base-Backbone interact. energy: -0.229 local terms energy: -356.401752 where: bonds (distance) C4'-P energy: -75.718 bonds (distance) P-C4' energy: -75.163 flat angles C4'-P-C4' energy: -66.837 flat angles P-C4'-P energy: -57.799 tors. eta vs tors. theta energy: -80.885 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -1155.323350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.323350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.213704 (E_RNA) where: Base-Base interactions energy: -817.462 where: short stacking energy: -319.536 Base-Backbone interact. energy: -0.411 local terms energy: -339.341483 where: bonds (distance) C4'-P energy: -61.257 bonds (distance) P-C4' energy: -69.060 flat angles C4'-P-C4' energy: -78.374 flat angles P-C4'-P energy: -40.484 tors. eta vs tors. theta energy: -90.167 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -1085.318745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.318745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.698073 (E_RNA) where: Base-Base interactions energy: -765.962 where: short stacking energy: -286.828 Base-Backbone interact. energy: -2.297 local terms energy: -319.438950 where: bonds (distance) C4'-P energy: -73.159 bonds (distance) P-C4' energy: -57.084 flat angles C4'-P-C4' energy: -76.989 flat angles P-C4'-P energy: -43.640 tors. eta vs tors. theta energy: -68.567 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -1073.039071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.039071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.507166 (E_RNA) where: Base-Base interactions energy: -757.963 where: short stacking energy: -315.303 Base-Backbone interact. energy: 2.879 local terms energy: -320.423132 where: bonds (distance) C4'-P energy: -61.271 bonds (distance) P-C4' energy: -67.177 flat angles C4'-P-C4' energy: -70.539 flat angles P-C4'-P energy: -51.584 tors. eta vs tors. theta energy: -69.851 Dist. restrs. and SS energy: 2.468 (S_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: 428 Temperature: 1.300000 Total energy: -990.344818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.344818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.673809 (E_RNA) where: Base-Base interactions energy: -714.235 where: short stacking energy: -298.221 Base-Backbone interact. energy: 8.241 local terms energy: -287.680396 where: bonds (distance) C4'-P energy: -39.138 bonds (distance) P-C4' energy: -66.682 flat angles C4'-P-C4' energy: -65.242 flat angles P-C4'-P energy: -42.758 tors. eta vs tors. theta energy: -73.860 Dist. restrs. and SS energy: 3.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -938.477231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.477231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.781869 (E_RNA) where: Base-Base interactions energy: -649.846 where: short stacking energy: -252.868 Base-Backbone interact. energy: 3.884 local terms energy: -298.819402 where: bonds (distance) C4'-P energy: -70.957 bonds (distance) P-C4' energy: -65.884 flat angles C4'-P-C4' energy: -62.241 flat angles P-C4'-P energy: -41.790 tors. eta vs tors. theta energy: -57.948 Dist. restrs. and SS energy: 6.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -1368.322112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.322112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.942043 (E_RNA) where: Base-Base interactions energy: -963.159 where: short stacking energy: -407.199 Base-Backbone interact. energy: -0.378 local terms energy: -405.404683 where: bonds (distance) C4'-P energy: -76.394 bonds (distance) P-C4' energy: -74.730 flat angles C4'-P-C4' energy: -91.543 flat angles P-C4'-P energy: -56.318 tors. eta vs tors. theta energy: -106.420 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -1373.958770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.958770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.763912 (E_RNA) where: Base-Base interactions energy: -965.267 where: short stacking energy: -407.482 Base-Backbone interact. energy: -3.232 local terms energy: -406.265294 where: bonds (distance) C4'-P energy: -74.919 bonds (distance) P-C4' energy: -78.498 flat angles C4'-P-C4' energy: -84.376 flat angles P-C4'-P energy: -59.989 tors. eta vs tors. theta energy: -108.484 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -1287.006880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.006880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.039105 (E_RNA) where: Base-Base interactions energy: -920.882 where: short stacking energy: -377.411 Base-Backbone interact. energy: -0.542 local terms energy: -367.615698 where: bonds (distance) C4'-P energy: -55.142 bonds (distance) P-C4' energy: -74.406 flat angles C4'-P-C4' energy: -81.125 flat angles P-C4'-P energy: -62.974 tors. eta vs tors. theta energy: -93.969 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -1231.869006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.869006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.526619 (E_RNA) where: Base-Base interactions energy: -875.924 where: short stacking energy: -356.210 Base-Backbone interact. energy: 1.482 local terms energy: -360.085362 where: bonds (distance) C4'-P energy: -65.190 bonds (distance) P-C4' energy: -66.846 flat angles C4'-P-C4' energy: -78.636 flat angles P-C4'-P energy: -47.486 tors. eta vs tors. theta energy: -101.928 Dist. restrs. and SS energy: 2.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -1151.077566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.077566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.195374 (E_RNA) where: Base-Base interactions energy: -791.219 where: short stacking energy: -324.969 Base-Backbone interact. energy: 1.431 local terms energy: -363.407464 where: bonds (distance) C4'-P energy: -70.907 bonds (distance) P-C4' energy: -64.838 flat angles C4'-P-C4' energy: -76.226 flat angles P-C4'-P energy: -62.838 tors. eta vs tors. theta energy: -88.598 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -1145.920702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.920702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.144575 (E_RNA) where: Base-Base interactions energy: -806.746 where: short stacking energy: -331.481 Base-Backbone interact. energy: -1.143 local terms energy: -340.254973 where: bonds (distance) C4'-P energy: -69.074 bonds (distance) P-C4' energy: -64.628 flat angles C4'-P-C4' energy: -79.536 flat angles P-C4'-P energy: -39.168 tors. eta vs tors. theta energy: -87.850 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -1117.846230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.846230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.566312 (E_RNA) where: Base-Base interactions energy: -817.048 where: short stacking energy: -341.676 Base-Backbone interact. energy: -0.108 local terms energy: -301.410063 where: bonds (distance) C4'-P energy: -57.855 bonds (distance) P-C4' energy: -45.182 flat angles C4'-P-C4' energy: -69.579 flat angles P-C4'-P energy: -37.342 tors. eta vs tors. theta energy: -91.453 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -1052.714179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.714179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.329860 (E_RNA) where: Base-Base interactions energy: -750.652 where: short stacking energy: -313.823 Base-Backbone interact. energy: -1.714 local terms energy: -301.963746 where: bonds (distance) C4'-P energy: -61.293 bonds (distance) P-C4' energy: -66.113 flat angles C4'-P-C4' energy: -62.242 flat angles P-C4'-P energy: -39.168 tors. eta vs tors. theta energy: -73.148 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -1003.181185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.181185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.479196 (E_RNA) where: Base-Base interactions energy: -705.276 where: short stacking energy: -280.474 Base-Backbone interact. energy: -1.904 local terms energy: -304.299138 where: bonds (distance) C4'-P energy: -57.151 bonds (distance) P-C4' energy: -75.044 flat angles C4'-P-C4' energy: -60.608 flat angles P-C4'-P energy: -47.107 tors. eta vs tors. theta energy: -64.389 Dist. restrs. and SS energy: 8.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -935.138619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.138619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.141391 (E_RNA) where: Base-Base interactions energy: -649.429 where: short stacking energy: -259.296 Base-Backbone interact. energy: -1.551 local terms energy: -287.161909 where: bonds (distance) C4'-P energy: -72.527 bonds (distance) P-C4' energy: -56.147 flat angles C4'-P-C4' energy: -65.845 flat angles P-C4'-P energy: -36.857 tors. eta vs tors. theta energy: -55.786 Dist. restrs. and SS energy: 3.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1368.734444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.734444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.584735 (E_RNA) where: Base-Base interactions energy: -965.723 where: short stacking energy: -407.663 Base-Backbone interact. energy: -0.130 local terms energy: -404.731414 where: bonds (distance) C4'-P energy: -76.303 bonds (distance) P-C4' energy: -66.414 flat angles C4'-P-C4' energy: -92.010 flat angles P-C4'-P energy: -60.948 tors. eta vs tors. theta energy: -109.055 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -1358.940082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.940082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.030437 (E_RNA) where: Base-Base interactions energy: -955.966 where: short stacking energy: -395.593 Base-Backbone interact. energy: -0.523 local terms energy: -403.542089 where: bonds (distance) C4'-P energy: -72.621 bonds (distance) P-C4' energy: -77.043 flat angles C4'-P-C4' energy: -88.570 flat angles P-C4'-P energy: -64.565 tors. eta vs tors. theta energy: -100.742 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -1258.397356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.397356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.567280 (E_RNA) where: Base-Base interactions energy: -894.561 where: short stacking energy: -369.280 Base-Backbone interact. energy: -3.093 local terms energy: -363.914012 where: bonds (distance) C4'-P energy: -64.557 bonds (distance) P-C4' energy: -81.696 flat angles C4'-P-C4' energy: -78.696 flat angles P-C4'-P energy: -46.274 tors. eta vs tors. theta energy: -92.692 Dist. restrs. and SS energy: 3.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -1271.987868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.987868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.628253 (E_RNA) where: Base-Base interactions energy: -894.296 where: short stacking energy: -366.786 Base-Backbone interact. energy: -4.852 local terms energy: -374.479725 where: bonds (distance) C4'-P energy: -62.155 bonds (distance) P-C4' energy: -69.665 flat angles C4'-P-C4' energy: -87.467 flat angles P-C4'-P energy: -52.504 tors. eta vs tors. theta energy: -102.688 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -1183.772036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.772036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.475545 (E_RNA) where: Base-Base interactions energy: -826.907 where: short stacking energy: -325.246 Base-Backbone interact. energy: -0.922 local terms energy: -357.646998 where: bonds (distance) C4'-P energy: -65.119 bonds (distance) P-C4' energy: -75.682 flat angles C4'-P-C4' energy: -69.270 flat angles P-C4'-P energy: -56.005 tors. eta vs tors. theta energy: -91.571 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -1081.335214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.335214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.932584 (E_RNA) where: Base-Base interactions energy: -768.126 where: short stacking energy: -316.083 Base-Backbone interact. energy: 4.429 local terms energy: -318.235693 where: bonds (distance) C4'-P energy: -60.158 bonds (distance) P-C4' energy: -70.557 flat angles C4'-P-C4' energy: -73.722 flat angles P-C4'-P energy: -39.757 tors. eta vs tors. theta energy: -74.041 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -1097.094751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.094751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.846324 (E_RNA) where: Base-Base interactions energy: -784.172 where: short stacking energy: -299.962 Base-Backbone interact. energy: 1.305 local terms energy: -315.978915 where: bonds (distance) C4'-P energy: -62.702 bonds (distance) P-C4' energy: -62.890 flat angles C4'-P-C4' energy: -78.055 flat angles P-C4'-P energy: -35.582 tors. eta vs tors. theta energy: -76.750 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -1040.861554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.861554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.567998 (E_RNA) where: Base-Base interactions energy: -738.527 where: short stacking energy: -292.506 Base-Backbone interact. energy: -0.663 local terms energy: -304.378361 where: bonds (distance) C4'-P energy: -64.517 bonds (distance) P-C4' energy: -46.146 flat angles C4'-P-C4' energy: -75.461 flat angles P-C4'-P energy: -42.398 tors. eta vs tors. theta energy: -75.856 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -1020.327489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.327489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.345138 (E_RNA) where: Base-Base interactions energy: -712.292 where: short stacking energy: -299.931 Base-Backbone interact. energy: 1.625 local terms energy: -316.678645 where: bonds (distance) C4'-P energy: -58.984 bonds (distance) P-C4' energy: -63.504 flat angles C4'-P-C4' energy: -71.603 flat angles P-C4'-P energy: -47.472 tors. eta vs tors. theta energy: -75.115 Dist. restrs. and SS energy: 7.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -932.271767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.271767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.963243 (E_RNA) where: Base-Base interactions energy: -670.523 where: short stacking energy: -253.268 Base-Backbone interact. energy: 5.851 local terms energy: -275.291492 where: bonds (distance) C4'-P energy: -67.352 bonds (distance) P-C4' energy: -49.549 flat angles C4'-P-C4' energy: -59.135 flat angles P-C4'-P energy: -42.120 tors. eta vs tors. theta energy: -57.135 Dist. restrs. and SS energy: 7.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -1368.376628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.376628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.213802 (E_RNA) where: Base-Base interactions energy: -968.300 where: short stacking energy: -407.358 Base-Backbone interact. energy: -2.178 local terms energy: -398.735647 where: bonds (distance) C4'-P energy: -80.860 bonds (distance) P-C4' energy: -64.610 flat angles C4'-P-C4' energy: -87.353 flat angles P-C4'-P energy: -57.340 tors. eta vs tors. theta energy: -108.572 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -1340.827420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.827420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.301578 (E_RNA) where: Base-Base interactions energy: -960.716 where: short stacking energy: -405.207 Base-Backbone interact. energy: -0.614 local terms energy: -379.971728 where: bonds (distance) C4'-P energy: -78.069 bonds (distance) P-C4' energy: -63.474 flat angles C4'-P-C4' energy: -81.373 flat angles P-C4'-P energy: -53.944 tors. eta vs tors. theta energy: -103.111 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -1285.875116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.875116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.962805 (E_RNA) where: Base-Base interactions energy: -917.686 where: short stacking energy: -361.972 Base-Backbone interact. energy: -3.364 local terms energy: -367.912348 where: bonds (distance) C4'-P energy: -72.002 bonds (distance) P-C4' energy: -76.058 flat angles C4'-P-C4' energy: -82.276 flat angles P-C4'-P energy: -46.735 tors. eta vs tors. theta energy: -90.841 Dist. restrs. and SS energy: 3.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -1209.458478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.458478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.721668 (E_RNA) where: Base-Base interactions energy: -851.866 where: short stacking energy: -357.639 Base-Backbone interact. energy: -1.569 local terms energy: -357.286076 where: bonds (distance) C4'-P energy: -62.001 bonds (distance) P-C4' energy: -76.477 flat angles C4'-P-C4' energy: -71.783 flat angles P-C4'-P energy: -49.889 tors. eta vs tors. theta energy: -97.136 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -1140.453137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.453137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.644664 (E_RNA) where: Base-Base interactions energy: -806.713 where: short stacking energy: -341.411 Base-Backbone interact. energy: 0.861 local terms energy: -341.792621 where: bonds (distance) C4'-P energy: -67.460 bonds (distance) P-C4' energy: -62.317 flat angles C4'-P-C4' energy: -81.377 flat angles P-C4'-P energy: -48.170 tors. eta vs tors. theta energy: -82.469 Dist. restrs. and SS energy: 7.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -1137.560223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.560223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.830745 (E_RNA) where: Base-Base interactions energy: -811.458 where: short stacking energy: -347.821 Base-Backbone interact. energy: 0.743 local terms energy: -328.116019 where: bonds (distance) C4'-P energy: -42.925 bonds (distance) P-C4' energy: -76.172 flat angles C4'-P-C4' energy: -72.396 flat angles P-C4'-P energy: -44.950 tors. eta vs tors. theta energy: -91.673 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -1088.415240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.415240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.068616 (E_RNA) where: Base-Base interactions energy: -756.639 where: short stacking energy: -296.944 Base-Backbone interact. energy: 0.020 local terms energy: -333.450303 where: bonds (distance) C4'-P energy: -67.857 bonds (distance) P-C4' energy: -70.391 flat angles C4'-P-C4' energy: -65.671 flat angles P-C4'-P energy: -46.958 tors. eta vs tors. theta energy: -82.574 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -1025.121324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.121324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.331831 (E_RNA) where: Base-Base interactions energy: -713.724 where: short stacking energy: -282.075 Base-Backbone interact. energy: -0.005 local terms energy: -320.602944 where: bonds (distance) C4'-P energy: -59.045 bonds (distance) P-C4' energy: -73.192 flat angles C4'-P-C4' energy: -68.774 flat angles P-C4'-P energy: -49.760 tors. eta vs tors. theta energy: -69.831 Dist. restrs. and SS energy: 9.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -1021.710220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.710220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.019392 (E_RNA) where: Base-Base interactions energy: -730.513 where: short stacking energy: -287.580 Base-Backbone interact. energy: -0.904 local terms energy: -292.602852 where: bonds (distance) C4'-P energy: -55.127 bonds (distance) P-C4' energy: -56.437 flat angles C4'-P-C4' energy: -66.860 flat angles P-C4'-P energy: -40.242 tors. eta vs tors. theta energy: -73.936 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -956.698063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.698063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.431888 (E_RNA) where: Base-Base interactions energy: -695.502 where: short stacking energy: -269.551 Base-Backbone interact. energy: -1.352 local terms energy: -277.577907 where: bonds (distance) C4'-P energy: -64.754 bonds (distance) P-C4' energy: -61.479 flat angles C4'-P-C4' energy: -68.509 flat angles P-C4'-P energy: -31.613 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: 17.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1382.847075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.847075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.876420 (E_RNA) where: Base-Base interactions energy: -985.300 where: short stacking energy: -406.117 Base-Backbone interact. energy: -2.706 local terms energy: -395.870604 where: bonds (distance) C4'-P energy: -66.455 bonds (distance) P-C4' energy: -76.795 flat angles C4'-P-C4' energy: -87.046 flat angles P-C4'-P energy: -58.078 tors. eta vs tors. theta energy: -107.496 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -1339.006360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.006360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.350556 (E_RNA) where: Base-Base interactions energy: -927.909 where: short stacking energy: -378.376 Base-Backbone interact. energy: -0.878 local terms energy: -411.564488 where: bonds (distance) C4'-P energy: -74.598 bonds (distance) P-C4' energy: -74.051 flat angles C4'-P-C4' energy: -85.396 flat angles P-C4'-P energy: -61.359 tors. eta vs tors. theta energy: -116.160 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -1270.048064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.048064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.159324 (E_RNA) where: Base-Base interactions energy: -898.081 where: short stacking energy: -371.436 Base-Backbone interact. energy: -3.790 local terms energy: -370.288488 where: bonds (distance) C4'-P energy: -63.224 bonds (distance) P-C4' energy: -75.988 flat angles C4'-P-C4' energy: -77.764 flat angles P-C4'-P energy: -57.603 tors. eta vs tors. theta energy: -95.710 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -1230.142619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.142619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.047466 (E_RNA) where: Base-Base interactions energy: -860.604 where: short stacking energy: -349.802 Base-Backbone interact. energy: -1.019 local terms energy: -370.424589 where: bonds (distance) C4'-P energy: -71.228 bonds (distance) P-C4' energy: -76.928 flat angles C4'-P-C4' energy: -76.195 flat angles P-C4'-P energy: -50.508 tors. eta vs tors. theta energy: -95.565 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -1155.231207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.231207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.415977 (E_RNA) where: Base-Base interactions energy: -799.823 where: short stacking energy: -356.885 Base-Backbone interact. energy: 0.096 local terms energy: -366.689568 where: bonds (distance) C4'-P energy: -71.350 bonds (distance) P-C4' energy: -72.111 flat angles C4'-P-C4' energy: -75.656 flat angles P-C4'-P energy: -47.794 tors. eta vs tors. theta energy: -99.778 Dist. restrs. and SS energy: 11.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -1127.256079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.256079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.477233 (E_RNA) where: Base-Base interactions energy: -800.163 where: short stacking energy: -318.134 Base-Backbone interact. energy: -0.240 local terms energy: -332.074471 where: bonds (distance) C4'-P energy: -64.999 bonds (distance) P-C4' energy: -64.266 flat angles C4'-P-C4' energy: -70.913 flat angles P-C4'-P energy: -42.813 tors. eta vs tors. theta energy: -89.084 Dist. restrs. and SS energy: 5.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -1123.027580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.027580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.370994 (E_RNA) where: Base-Base interactions energy: -807.219 where: short stacking energy: -331.821 Base-Backbone interact. energy: 2.778 local terms energy: -319.929770 where: bonds (distance) C4'-P energy: -50.276 bonds (distance) P-C4' energy: -63.114 flat angles C4'-P-C4' energy: -77.152 flat angles P-C4'-P energy: -44.214 tors. eta vs tors. theta energy: -85.174 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -980.558329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.558329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.393939 (E_RNA) where: Base-Base interactions energy: -701.256 where: short stacking energy: -279.551 Base-Backbone interact. energy: 0.420 local terms energy: -283.557975 where: bonds (distance) C4'-P energy: -55.147 bonds (distance) P-C4' energy: -60.459 flat angles C4'-P-C4' energy: -65.979 flat angles P-C4'-P energy: -40.714 tors. eta vs tors. theta energy: -61.259 Dist. restrs. and SS energy: 3.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -997.677736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.677736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.014654 (E_RNA) where: Base-Base interactions energy: -708.018 where: short stacking energy: -285.771 Base-Backbone interact. energy: 2.558 local terms energy: -293.554903 where: bonds (distance) C4'-P energy: -64.611 bonds (distance) P-C4' energy: -64.493 flat angles C4'-P-C4' energy: -61.636 flat angles P-C4'-P energy: -35.914 tors. eta vs tors. theta energy: -66.901 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -970.754048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.754048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.563081 (E_RNA) where: Base-Base interactions energy: -692.822 where: short stacking energy: -271.498 Base-Backbone interact. energy: 0.439 local terms energy: -285.180505 where: bonds (distance) C4'-P energy: -57.133 bonds (distance) P-C4' energy: -63.790 flat angles C4'-P-C4' energy: -66.105 flat angles P-C4'-P energy: -34.124 tors. eta vs tors. theta energy: -64.029 Dist. restrs. and SS energy: 6.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1370.980371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.980371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.035406 (E_RNA) where: Base-Base interactions energy: -968.174 where: short stacking energy: -398.887 Base-Backbone interact. energy: -2.262 local terms energy: -401.598753 where: bonds (distance) C4'-P energy: -73.086 bonds (distance) P-C4' energy: -74.512 flat angles C4'-P-C4' energy: -91.267 flat angles P-C4'-P energy: -58.873 tors. eta vs tors. theta energy: -103.862 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -1327.793373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.793373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.795614 (E_RNA) where: Base-Base interactions energy: -935.198 where: short stacking energy: -392.962 Base-Backbone interact. energy: -1.442 local terms energy: -393.155884 where: bonds (distance) C4'-P energy: -73.858 bonds (distance) P-C4' energy: -74.707 flat angles C4'-P-C4' energy: -83.215 flat angles P-C4'-P energy: -55.402 tors. eta vs tors. theta energy: -105.974 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -1275.221153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.221153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.295834 (E_RNA) where: Base-Base interactions energy: -895.275 where: short stacking energy: -364.199 Base-Backbone interact. energy: 0.939 local terms energy: -382.960297 where: bonds (distance) C4'-P energy: -78.863 bonds (distance) P-C4' energy: -72.878 flat angles C4'-P-C4' energy: -79.141 flat angles P-C4'-P energy: -52.280 tors. eta vs tors. theta energy: -99.797 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -1254.202127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.202127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.865666 (E_RNA) where: Base-Base interactions energy: -894.258 where: short stacking energy: -358.548 Base-Backbone interact. energy: -1.574 local terms energy: -364.034111 where: bonds (distance) C4'-P energy: -74.543 bonds (distance) P-C4' energy: -66.438 flat angles C4'-P-C4' energy: -81.476 flat angles P-C4'-P energy: -51.850 tors. eta vs tors. theta energy: -89.727 Dist. restrs. and SS energy: 5.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -1143.749562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.749562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.997316 (E_RNA) where: Base-Base interactions energy: -801.648 where: short stacking energy: -339.262 Base-Backbone interact. energy: -3.710 local terms energy: -348.639468 where: bonds (distance) C4'-P energy: -60.027 bonds (distance) P-C4' energy: -67.695 flat angles C4'-P-C4' energy: -82.731 flat angles P-C4'-P energy: -50.773 tors. eta vs tors. theta energy: -87.414 Dist. restrs. and SS energy: 10.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -1119.562814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.562814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.001983 (E_RNA) where: Base-Base interactions energy: -796.617 where: short stacking energy: -315.964 Base-Backbone interact. energy: 0.873 local terms energy: -325.258435 where: bonds (distance) C4'-P energy: -59.595 bonds (distance) P-C4' energy: -63.052 flat angles C4'-P-C4' energy: -66.585 flat angles P-C4'-P energy: -55.061 tors. eta vs tors. theta energy: -80.965 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -1085.811750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.811750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.765327 (E_RNA) where: Base-Base interactions energy: -766.040 where: short stacking energy: -324.593 Base-Backbone interact. energy: 3.768 local terms energy: -328.493948 where: bonds (distance) C4'-P energy: -72.011 bonds (distance) P-C4' energy: -71.013 flat angles C4'-P-C4' energy: -63.988 flat angles P-C4'-P energy: -40.088 tors. eta vs tors. theta energy: -81.394 Dist. restrs. and SS energy: 4.954 (S_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: -1037.715482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.715482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.685289 (E_RNA) where: Base-Base interactions energy: -742.372 where: short stacking energy: -301.519 Base-Backbone interact. energy: -0.914 local terms energy: -299.399166 where: bonds (distance) C4'-P energy: -65.679 bonds (distance) P-C4' energy: -64.033 flat angles C4'-P-C4' energy: -57.627 flat angles P-C4'-P energy: -37.987 tors. eta vs tors. theta energy: -74.072 Dist. restrs. and SS energy: 4.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -1043.555776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.555776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.508840 (E_RNA) where: Base-Base interactions energy: -726.258 where: short stacking energy: -281.104 Base-Backbone interact. energy: -1.469 local terms energy: -316.781315 where: bonds (distance) C4'-P energy: -62.136 bonds (distance) P-C4' energy: -64.665 flat angles C4'-P-C4' energy: -80.759 flat angles P-C4'-P energy: -35.325 tors. eta vs tors. theta energy: -73.897 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -956.742727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.742727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.990086 (E_RNA) where: Base-Base interactions energy: -680.838 where: short stacking energy: -260.524 Base-Backbone interact. energy: -0.449 local terms energy: -283.703492 where: bonds (distance) C4'-P energy: -57.979 bonds (distance) P-C4' energy: -66.767 flat angles C4'-P-C4' energy: -66.768 flat angles P-C4'-P energy: -29.208 tors. eta vs tors. theta energy: -62.981 Dist. restrs. and SS energy: 8.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1369.311266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.311266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.062300 (E_RNA) where: Base-Base interactions energy: -975.430 where: short stacking energy: -406.199 Base-Backbone interact. energy: -1.292 local terms energy: -393.340483 where: bonds (distance) C4'-P energy: -75.757 bonds (distance) P-C4' energy: -72.502 flat angles C4'-P-C4' energy: -87.981 flat angles P-C4'-P energy: -54.319 tors. eta vs tors. theta energy: -102.782 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -1318.659568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.659568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.044976 (E_RNA) where: Base-Base interactions energy: -933.582 where: short stacking energy: -382.500 Base-Backbone interact. energy: -1.112 local terms energy: -385.350969 where: bonds (distance) C4'-P energy: -77.282 bonds (distance) P-C4' energy: -71.409 flat angles C4'-P-C4' energy: -82.472 flat angles P-C4'-P energy: -55.002 tors. eta vs tors. theta energy: -99.186 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -1285.283484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.283484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.286393 (E_RNA) where: Base-Base interactions energy: -892.070 where: short stacking energy: -376.065 Base-Backbone interact. energy: -2.862 local terms energy: -393.354678 where: bonds (distance) C4'-P energy: -74.042 bonds (distance) P-C4' energy: -75.837 flat angles C4'-P-C4' energy: -88.267 flat angles P-C4'-P energy: -61.072 tors. eta vs tors. theta energy: -94.137 Dist. restrs. and SS energy: 3.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -1249.298351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.298351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.812809 (E_RNA) where: Base-Base interactions energy: -900.540 where: short stacking energy: -365.671 Base-Backbone interact. energy: 2.333 local terms energy: -353.605803 where: bonds (distance) C4'-P energy: -67.816 bonds (distance) P-C4' energy: -66.725 flat angles C4'-P-C4' energy: -78.701 flat angles P-C4'-P energy: -52.971 tors. eta vs tors. theta energy: -87.392 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -1195.857981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.857981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.500169 (E_RNA) where: Base-Base interactions energy: -827.223 where: short stacking energy: -355.261 Base-Backbone interact. energy: -2.556 local terms energy: -367.720518 where: bonds (distance) C4'-P energy: -72.038 bonds (distance) P-C4' energy: -72.004 flat angles C4'-P-C4' energy: -78.365 flat angles P-C4'-P energy: -52.741 tors. eta vs tors. theta energy: -92.572 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -1120.869668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.869668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.738183 (E_RNA) where: Base-Base interactions energy: -811.102 where: short stacking energy: -334.325 Base-Backbone interact. energy: 3.571 local terms energy: -325.206609 where: bonds (distance) C4'-P energy: -69.939 bonds (distance) P-C4' energy: -68.712 flat angles C4'-P-C4' energy: -65.911 flat angles P-C4'-P energy: -44.555 tors. eta vs tors. theta energy: -76.090 Dist. restrs. and SS energy: 11.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -1087.549376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.549376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.151537 (E_RNA) where: Base-Base interactions energy: -760.695 where: short stacking energy: -300.102 Base-Backbone interact. energy: -2.488 local terms energy: -325.968649 where: bonds (distance) C4'-P energy: -61.262 bonds (distance) P-C4' energy: -69.273 flat angles C4'-P-C4' energy: -74.351 flat angles P-C4'-P energy: -53.359 tors. eta vs tors. theta energy: -67.724 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -1123.031812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.031812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.909154 (E_RNA) where: Base-Base interactions energy: -801.185 where: short stacking energy: -328.509 Base-Backbone interact. energy: 0.931 local terms energy: -323.655496 where: bonds (distance) C4'-P energy: -55.976 bonds (distance) P-C4' energy: -62.234 flat angles C4'-P-C4' energy: -78.107 flat angles P-C4'-P energy: -42.589 tors. eta vs tors. theta energy: -84.750 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -1003.322948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.322948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.675239 (E_RNA) where: Base-Base interactions energy: -705.633 where: short stacking energy: -286.910 Base-Backbone interact. energy: -0.340 local terms energy: -306.701938 where: bonds (distance) C4'-P energy: -66.391 bonds (distance) P-C4' energy: -52.374 flat angles C4'-P-C4' energy: -69.077 flat angles P-C4'-P energy: -43.530 tors. eta vs tors. theta energy: -75.331 Dist. restrs. and SS energy: 9.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -931.618697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.618697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.977341 (E_RNA) where: Base-Base interactions energy: -660.278 where: short stacking energy: -263.180 Base-Backbone interact. energy: -0.677 local terms energy: -276.021867 where: bonds (distance) C4'-P energy: -58.758 bonds (distance) P-C4' energy: -58.252 flat angles C4'-P-C4' energy: -68.683 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -66.284 Dist. restrs. and SS energy: 5.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1373.993413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.993413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.389160 (E_RNA) where: Base-Base interactions energy: -969.882 where: short stacking energy: -404.254 Base-Backbone interact. energy: -2.006 local terms energy: -403.501201 where: bonds (distance) C4'-P energy: -74.335 bonds (distance) P-C4' energy: -81.027 flat angles C4'-P-C4' energy: -80.389 flat angles P-C4'-P energy: -58.621 tors. eta vs tors. theta energy: -109.130 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1320.982406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.982406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.164182 (E_RNA) where: Base-Base interactions energy: -926.739 where: short stacking energy: -378.198 Base-Backbone interact. energy: -2.650 local terms energy: -394.775304 where: bonds (distance) C4'-P energy: -79.382 bonds (distance) P-C4' energy: -72.555 flat angles C4'-P-C4' energy: -86.316 flat angles P-C4'-P energy: -58.962 tors. eta vs tors. theta energy: -97.561 Dist. restrs. and SS energy: 3.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -1286.986110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.986110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.204835 (E_RNA) where: Base-Base interactions energy: -928.961 where: short stacking energy: -381.526 Base-Backbone interact. energy: -0.589 local terms energy: -358.655613 where: bonds (distance) C4'-P energy: -65.675 bonds (distance) P-C4' energy: -72.930 flat angles C4'-P-C4' energy: -79.809 flat angles P-C4'-P energy: -37.439 tors. eta vs tors. theta energy: -102.802 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -1248.374167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.374167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.539806 (E_RNA) where: Base-Base interactions energy: -893.899 where: short stacking energy: -365.354 Base-Backbone interact. energy: 0.145 local terms energy: -359.786083 where: bonds (distance) C4'-P energy: -66.075 bonds (distance) P-C4' energy: -72.772 flat angles C4'-P-C4' energy: -74.666 flat angles P-C4'-P energy: -47.035 tors. eta vs tors. theta energy: -99.238 Dist. restrs. and SS energy: 5.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -1165.057958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.057958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.661065 (E_RNA) where: Base-Base interactions energy: -823.104 where: short stacking energy: -331.176 Base-Backbone interact. energy: 0.151 local terms energy: -342.707973 where: bonds (distance) C4'-P energy: -66.040 bonds (distance) P-C4' energy: -70.580 flat angles C4'-P-C4' energy: -75.288 flat angles P-C4'-P energy: -54.883 tors. eta vs tors. theta energy: -75.916 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -1114.038268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.038268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.439089 (E_RNA) where: Base-Base interactions energy: -784.341 where: short stacking energy: -308.772 Base-Backbone interact. energy: -1.819 local terms energy: -332.278777 where: bonds (distance) C4'-P energy: -68.385 bonds (distance) P-C4' energy: -69.504 flat angles C4'-P-C4' energy: -70.726 flat angles P-C4'-P energy: -53.936 tors. eta vs tors. theta energy: -69.727 Dist. restrs. and SS energy: 4.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -1068.922148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.922148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.654066 (E_RNA) where: Base-Base interactions energy: -752.949 where: short stacking energy: -301.519 Base-Backbone interact. energy: -1.850 local terms energy: -315.855405 where: bonds (distance) C4'-P energy: -62.217 bonds (distance) P-C4' energy: -61.877 flat angles C4'-P-C4' energy: -76.333 flat angles P-C4'-P energy: -44.433 tors. eta vs tors. theta energy: -70.996 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -1033.989933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.989933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.320113 (E_RNA) where: Base-Base interactions energy: -752.431 where: short stacking energy: -297.532 Base-Backbone interact. energy: 0.648 local terms energy: -285.537809 where: bonds (distance) C4'-P energy: -65.926 bonds (distance) P-C4' energy: -44.100 flat angles C4'-P-C4' energy: -69.739 flat angles P-C4'-P energy: -35.623 tors. eta vs tors. theta energy: -70.149 Dist. restrs. and SS energy: 3.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -1033.229545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.229545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.522688 (E_RNA) where: Base-Base interactions energy: -714.686 where: short stacking energy: -285.120 Base-Backbone interact. energy: -1.441 local terms energy: -319.395632 where: bonds (distance) C4'-P energy: -67.541 bonds (distance) P-C4' energy: -70.655 flat angles C4'-P-C4' energy: -65.198 flat angles P-C4'-P energy: -51.282 tors. eta vs tors. theta energy: -64.719 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -942.889493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.889493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.473315 (E_RNA) where: Base-Base interactions energy: -663.361 where: short stacking energy: -265.928 Base-Backbone interact. energy: -0.800 local terms energy: -281.312382 where: bonds (distance) C4'-P energy: -57.255 bonds (distance) P-C4' energy: -63.659 flat angles C4'-P-C4' energy: -50.325 flat angles P-C4'-P energy: -40.981 tors. eta vs tors. theta energy: -69.093 Dist. restrs. and SS energy: 2.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1375.599803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.599803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.169457 (E_RNA) where: Base-Base interactions energy: -969.779 where: short stacking energy: -416.685 Base-Backbone interact. energy: -1.031 local terms energy: -405.359978 where: bonds (distance) C4'-P energy: -74.957 bonds (distance) P-C4' energy: -75.407 flat angles C4'-P-C4' energy: -82.029 flat angles P-C4'-P energy: -57.687 tors. eta vs tors. theta energy: -115.280 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -1307.845769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.845769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.064845 (E_RNA) where: Base-Base interactions energy: -925.825 where: short stacking energy: -397.195 Base-Backbone interact. energy: 0.345 local terms energy: -382.584739 where: bonds (distance) C4'-P energy: -64.229 bonds (distance) P-C4' energy: -77.594 flat angles C4'-P-C4' energy: -79.535 flat angles P-C4'-P energy: -56.304 tors. eta vs tors. theta energy: -104.923 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -1305.765469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.765469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.015418 (E_RNA) where: Base-Base interactions energy: -909.942 where: short stacking energy: -376.867 Base-Backbone interact. energy: -2.585 local terms energy: -396.487972 where: bonds (distance) C4'-P energy: -76.867 bonds (distance) P-C4' energy: -80.215 flat angles C4'-P-C4' energy: -78.396 flat angles P-C4'-P energy: -54.116 tors. eta vs tors. theta energy: -106.895 Dist. restrs. and SS energy: 3.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -1232.693524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.693524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.165203 (E_RNA) where: Base-Base interactions energy: -870.005 where: short stacking energy: -353.818 Base-Backbone interact. energy: -1.273 local terms energy: -364.887065 where: bonds (distance) C4'-P energy: -65.634 bonds (distance) P-C4' energy: -72.993 flat angles C4'-P-C4' energy: -77.996 flat angles P-C4'-P energy: -55.463 tors. eta vs tors. theta energy: -92.800 Dist. restrs. and SS energy: 3.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -1161.091091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.091091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.544719 (E_RNA) where: Base-Base interactions energy: -818.736 where: short stacking energy: -336.353 Base-Backbone interact. energy: -2.810 local terms energy: -343.998708 where: bonds (distance) C4'-P energy: -61.012 bonds (distance) P-C4' energy: -67.095 flat angles C4'-P-C4' energy: -75.466 flat angles P-C4'-P energy: -51.306 tors. eta vs tors. theta energy: -89.120 Dist. restrs. and SS energy: 4.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -1147.045049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.045049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.065229 (E_RNA) where: Base-Base interactions energy: -810.899 where: short stacking energy: -334.357 Base-Backbone interact. energy: -0.848 local terms energy: -336.318254 where: bonds (distance) C4'-P energy: -63.391 bonds (distance) P-C4' energy: -55.474 flat angles C4'-P-C4' energy: -72.116 flat angles P-C4'-P energy: -46.553 tors. eta vs tors. theta energy: -98.785 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -1105.818216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.818216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.747121 (E_RNA) where: Base-Base interactions energy: -767.367 where: short stacking energy: -322.274 Base-Backbone interact. energy: 0.014 local terms energy: -340.394548 where: bonds (distance) C4'-P energy: -60.310 bonds (distance) P-C4' energy: -77.031 flat angles C4'-P-C4' energy: -64.931 flat angles P-C4'-P energy: -58.769 tors. eta vs tors. theta energy: -79.353 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -1028.299769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.299769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.244937 (E_RNA) where: Base-Base interactions energy: -719.603 where: short stacking energy: -276.986 Base-Backbone interact. energy: -0.914 local terms energy: -310.728119 where: bonds (distance) C4'-P energy: -62.865 bonds (distance) P-C4' energy: -64.895 flat angles C4'-P-C4' energy: -69.333 flat angles P-C4'-P energy: -38.047 tors. eta vs tors. theta energy: -75.588 Dist. restrs. and SS energy: 2.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -968.460046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.460046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.646192 (E_RNA) where: Base-Base interactions energy: -679.403 where: short stacking energy: -284.455 Base-Backbone interact. energy: 0.834 local terms energy: -295.077249 where: bonds (distance) C4'-P energy: -59.029 bonds (distance) P-C4' energy: -66.294 flat angles C4'-P-C4' energy: -61.038 flat angles P-C4'-P energy: -40.308 tors. eta vs tors. theta energy: -68.409 Dist. restrs. and SS energy: 5.186 (S_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: 436 Temperature: 1.350000 Total energy: -999.114232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.114232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.526006 (E_RNA) where: Base-Base interactions energy: -712.077 where: short stacking energy: -267.945 Base-Backbone interact. energy: 0.474 local terms energy: -290.923431 where: bonds (distance) C4'-P energy: -55.957 bonds (distance) P-C4' energy: -59.186 flat angles C4'-P-C4' energy: -63.833 flat angles P-C4'-P energy: -41.863 tors. eta vs tors. theta energy: -70.085 Dist. restrs. and SS energy: 3.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1367.995099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.995099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.640252 (E_RNA) where: Base-Base interactions energy: -966.063 where: short stacking energy: -410.909 Base-Backbone interact. energy: -2.735 local terms energy: -399.842482 where: bonds (distance) C4'-P energy: -80.158 bonds (distance) P-C4' energy: -72.026 flat angles C4'-P-C4' energy: -83.624 flat angles P-C4'-P energy: -51.819 tors. eta vs tors. theta energy: -112.215 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -1314.592483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.592483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.816987 (E_RNA) where: Base-Base interactions energy: -915.600 where: short stacking energy: -375.953 Base-Backbone interact. energy: -0.191 local terms energy: -401.026168 where: bonds (distance) C4'-P energy: -77.178 bonds (distance) P-C4' energy: -83.550 flat angles C4'-P-C4' energy: -77.559 flat angles P-C4'-P energy: -62.940 tors. eta vs tors. theta energy: -99.800 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -1307.414614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.414614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.939286 (E_RNA) where: Base-Base interactions energy: -922.326 where: short stacking energy: -397.116 Base-Backbone interact. energy: -1.655 local terms energy: -386.958491 where: bonds (distance) C4'-P energy: -62.362 bonds (distance) P-C4' energy: -73.289 flat angles C4'-P-C4' energy: -84.683 flat angles P-C4'-P energy: -55.254 tors. eta vs tors. theta energy: -111.371 Dist. restrs. and SS energy: 3.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -1247.636604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.636604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.707128 (E_RNA) where: Base-Base interactions energy: -878.678 where: short stacking energy: -360.430 Base-Backbone interact. energy: -1.819 local terms energy: -369.211014 where: bonds (distance) C4'-P energy: -73.587 bonds (distance) P-C4' energy: -73.808 flat angles C4'-P-C4' energy: -76.140 flat angles P-C4'-P energy: -48.184 tors. eta vs tors. theta energy: -97.492 Dist. restrs. and SS energy: 2.071 (S_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: 437 Temperature: 1.100000 Total energy: -1161.643586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.643586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.733627 (E_RNA) where: Base-Base interactions energy: -805.416 where: short stacking energy: -342.686 Base-Backbone interact. energy: -0.921 local terms energy: -360.397021 where: bonds (distance) C4'-P energy: -62.311 bonds (distance) P-C4' energy: -67.560 flat angles C4'-P-C4' energy: -86.586 flat angles P-C4'-P energy: -51.232 tors. eta vs tors. theta energy: -92.708 Dist. restrs. and SS energy: 5.090 (S_DIST_RNA) chem. 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: -1138.606946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.606946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.994743 (E_RNA) where: Base-Base interactions energy: -811.440 where: short stacking energy: -331.623 Base-Backbone interact. energy: 2.503 local terms energy: -331.057296 where: bonds (distance) C4'-P energy: -60.512 bonds (distance) P-C4' energy: -62.065 flat angles C4'-P-C4' energy: -71.989 flat angles P-C4'-P energy: -58.330 tors. eta vs tors. theta energy: -78.162 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -1103.580175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.580175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.900954 (E_RNA) where: Base-Base interactions energy: -753.550 where: short stacking energy: -296.729 Base-Backbone interact. energy: 0.958 local terms energy: -352.308256 where: bonds (distance) C4'-P energy: -70.013 bonds (distance) P-C4' energy: -68.132 flat angles C4'-P-C4' energy: -81.064 flat angles P-C4'-P energy: -54.310 tors. eta vs tors. theta energy: -78.789 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -1020.952784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.952784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.230123 (E_RNA) where: Base-Base interactions energy: -712.433 where: short stacking energy: -270.753 Base-Backbone interact. energy: 3.000 local terms energy: -314.797273 where: bonds (distance) C4'-P energy: -65.062 bonds (distance) P-C4' energy: -64.079 flat angles C4'-P-C4' energy: -72.265 flat angles P-C4'-P energy: -46.243 tors. eta vs tors. theta energy: -67.148 Dist. restrs. and SS energy: 3.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -962.045337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.045337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.629132 (E_RNA) where: Base-Base interactions energy: -683.764 where: short stacking energy: -272.191 Base-Backbone interact. energy: -0.157 local terms energy: -283.708176 where: bonds (distance) C4'-P energy: -57.724 bonds (distance) P-C4' energy: -57.428 flat angles C4'-P-C4' energy: -76.087 flat angles P-C4'-P energy: -33.485 tors. eta vs tors. theta energy: -58.985 Dist. restrs. and SS energy: 5.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -986.880133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.880133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.564585 (E_RNA) where: Base-Base interactions energy: -711.264 where: short stacking energy: -274.877 Base-Backbone interact. energy: 1.001 local terms energy: -281.300981 where: bonds (distance) C4'-P energy: -51.857 bonds (distance) P-C4' energy: -57.815 flat angles C4'-P-C4' energy: -69.901 flat angles P-C4'-P energy: -36.415 tors. eta vs tors. theta energy: -65.313 Dist. restrs. and SS energy: 4.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1360.364125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.364125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.353165 (E_RNA) where: Base-Base interactions energy: -946.048 where: short stacking energy: -413.303 Base-Backbone interact. energy: -1.036 local terms energy: -414.269062 where: bonds (distance) C4'-P energy: -79.095 bonds (distance) P-C4' energy: -74.150 flat angles C4'-P-C4' energy: -90.650 flat angles P-C4'-P energy: -63.436 tors. eta vs tors. theta energy: -106.939 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -1296.503333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.503333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.734299 (E_RNA) where: Base-Base interactions energy: -908.694 where: short stacking energy: -387.141 Base-Backbone interact. energy: 4.267 local terms energy: -393.307251 where: bonds (distance) C4'-P energy: -82.416 bonds (distance) P-C4' energy: -65.202 flat angles C4'-P-C4' energy: -80.834 flat angles P-C4'-P energy: -57.758 tors. eta vs tors. theta energy: -107.097 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -1303.694957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.694957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.150979 (E_RNA) where: Base-Base interactions energy: -942.140 where: short stacking energy: -397.082 Base-Backbone interact. energy: -0.022 local terms energy: -362.989474 where: bonds (distance) C4'-P energy: -77.093 bonds (distance) P-C4' energy: -67.903 flat angles C4'-P-C4' energy: -66.528 flat angles P-C4'-P energy: -46.175 tors. eta vs tors. theta energy: -105.291 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -1242.217277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.217277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.298528 (E_RNA) where: Base-Base interactions energy: -884.024 where: short stacking energy: -354.677 Base-Backbone interact. energy: -2.276 local terms energy: -359.998791 where: bonds (distance) C4'-P energy: -67.026 bonds (distance) P-C4' energy: -70.259 flat angles C4'-P-C4' energy: -76.334 flat angles P-C4'-P energy: -53.161 tors. eta vs tors. theta energy: -93.219 Dist. restrs. and SS energy: 4.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -1209.737893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.737893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.530711 (E_RNA) where: Base-Base interactions energy: -865.960 where: short stacking energy: -346.769 Base-Backbone interact. energy: 1.554 local terms energy: -346.124078 where: bonds (distance) C4'-P energy: -72.505 bonds (distance) P-C4' energy: -64.467 flat angles C4'-P-C4' energy: -79.664 flat angles P-C4'-P energy: -40.538 tors. eta vs tors. theta energy: -88.950 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -1150.416729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.416729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.115245 (E_RNA) where: Base-Base interactions energy: -813.477 where: short stacking energy: -342.756 Base-Backbone interact. energy: -0.465 local terms energy: -344.172777 where: bonds (distance) C4'-P energy: -73.085 bonds (distance) P-C4' energy: -65.018 flat angles C4'-P-C4' energy: -73.743 flat angles P-C4'-P energy: -47.884 tors. eta vs tors. theta energy: -84.443 Dist. restrs. and SS energy: 7.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -1116.254610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.254610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.722028 (E_RNA) where: Base-Base interactions energy: -790.461 where: short stacking energy: -304.386 Base-Backbone interact. energy: -1.303 local terms energy: -325.958437 where: bonds (distance) C4'-P energy: -64.143 bonds (distance) P-C4' energy: -62.514 flat angles C4'-P-C4' energy: -76.933 flat angles P-C4'-P energy: -47.532 tors. eta vs tors. theta energy: -74.838 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -1029.720265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.720265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.101228 (E_RNA) where: Base-Base interactions energy: -719.392 where: short stacking energy: -283.771 Base-Backbone interact. energy: -0.779 local terms energy: -317.931124 where: bonds (distance) C4'-P energy: -57.580 bonds (distance) P-C4' energy: -60.076 flat angles C4'-P-C4' energy: -79.750 flat angles P-C4'-P energy: -46.848 tors. eta vs tors. theta energy: -73.677 Dist. restrs. and SS energy: 8.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -971.628581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.628581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.814190 (E_RNA) where: Base-Base interactions energy: -698.976 where: short stacking energy: -275.265 Base-Backbone interact. energy: 2.260 local terms energy: -278.098140 where: bonds (distance) C4'-P energy: -54.314 bonds (distance) P-C4' energy: -56.956 flat angles C4'-P-C4' energy: -70.022 flat angles P-C4'-P energy: -32.506 tors. eta vs tors. theta energy: -64.300 Dist. restrs. and SS energy: 3.186 (S_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: 438 Temperature: 1.350000 Total energy: -948.420617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.420617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.780137 (E_RNA) where: Base-Base interactions energy: -657.469 where: short stacking energy: -261.571 Base-Backbone interact. energy: -2.232 local terms energy: -294.079457 where: bonds (distance) C4'-P energy: -54.628 bonds (distance) P-C4' energy: -66.867 flat angles C4'-P-C4' energy: -64.791 flat angles P-C4'-P energy: -45.436 tors. eta vs tors. theta energy: -62.357 Dist. restrs. and SS energy: 5.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1385.379887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.379887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.975738 (E_RNA) where: Base-Base interactions energy: -989.321 where: short stacking energy: -400.315 Base-Backbone interact. energy: -0.149 local terms energy: -396.506540 where: bonds (distance) C4'-P energy: -67.938 bonds (distance) P-C4' energy: -78.418 flat angles C4'-P-C4' energy: -83.161 flat angles P-C4'-P energy: -55.199 tors. eta vs tors. theta energy: -111.790 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -1311.141656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.141656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.462808 (E_RNA) where: Base-Base interactions energy: -897.801 where: short stacking energy: -376.214 Base-Backbone interact. energy: -2.676 local terms energy: -412.986275 where: bonds (distance) C4'-P energy: -81.708 bonds (distance) P-C4' energy: -83.911 flat angles C4'-P-C4' energy: -85.467 flat angles P-C4'-P energy: -48.893 tors. eta vs tors. theta energy: -113.007 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -1278.827890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.827890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.754689 (E_RNA) where: Base-Base interactions energy: -922.871 where: short stacking energy: -402.688 Base-Backbone interact. energy: 2.641 local terms energy: -360.525132 where: bonds (distance) C4'-P energy: -70.468 bonds (distance) P-C4' energy: -65.518 flat angles C4'-P-C4' energy: -76.424 flat angles P-C4'-P energy: -36.893 tors. eta vs tors. theta energy: -111.223 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -1251.085311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.085311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.589723 (E_RNA) where: Base-Base interactions energy: -895.323 where: short stacking energy: -366.534 Base-Backbone interact. energy: -2.137 local terms energy: -356.129372 where: bonds (distance) C4'-P energy: -56.055 bonds (distance) P-C4' energy: -68.612 flat angles C4'-P-C4' energy: -82.463 flat angles P-C4'-P energy: -43.375 tors. eta vs tors. theta energy: -105.625 Dist. restrs. and SS energy: 2.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -1182.608226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.608226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.051920 (E_RNA) where: Base-Base interactions energy: -845.514 where: short stacking energy: -351.745 Base-Backbone interact. energy: 2.397 local terms energy: -340.935583 where: bonds (distance) C4'-P energy: -66.110 bonds (distance) P-C4' energy: -67.082 flat angles C4'-P-C4' energy: -77.208 flat angles P-C4'-P energy: -45.173 tors. eta vs tors. theta energy: -85.362 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -1131.331776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.331776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.073178 (E_RNA) where: Base-Base interactions energy: -797.441 where: short stacking energy: -330.704 Base-Backbone interact. energy: -1.422 local terms energy: -338.210156 where: bonds (distance) C4'-P energy: -68.529 bonds (distance) P-C4' energy: -63.580 flat angles C4'-P-C4' energy: -73.343 flat angles P-C4'-P energy: -48.451 tors. eta vs tors. theta energy: -84.308 Dist. restrs. and SS energy: 5.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -1147.860042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.860042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.895093 (E_RNA) where: Base-Base interactions energy: -813.728 where: short stacking energy: -338.093 Base-Backbone interact. energy: 1.634 local terms energy: -337.801491 where: bonds (distance) C4'-P energy: -65.608 bonds (distance) P-C4' energy: -70.426 flat angles C4'-P-C4' energy: -72.711 flat angles P-C4'-P energy: -43.308 tors. eta vs tors. theta energy: -85.748 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -1054.211523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.211523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.865347 (E_RNA) where: Base-Base interactions energy: -730.763 where: short stacking energy: -305.740 Base-Backbone interact. energy: -1.353 local terms energy: -331.749776 where: bonds (distance) C4'-P energy: -66.206 bonds (distance) P-C4' energy: -64.540 flat angles C4'-P-C4' energy: -78.377 flat angles P-C4'-P energy: -48.320 tors. eta vs tors. theta energy: -74.307 Dist. restrs. and SS energy: 9.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -968.534998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.534998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.100166 (E_RNA) where: Base-Base interactions energy: -691.482 where: short stacking energy: -273.321 Base-Backbone interact. energy: -3.499 local terms energy: -277.118927 where: bonds (distance) C4'-P energy: -53.378 bonds (distance) P-C4' energy: -62.198 flat angles C4'-P-C4' energy: -68.516 flat angles P-C4'-P energy: -32.245 tors. eta vs tors. theta energy: -60.782 Dist. restrs. and SS energy: 3.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -994.708016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.708016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.997649 (E_RNA) where: Base-Base interactions energy: -682.108 where: short stacking energy: -285.221 Base-Backbone interact. energy: 0.278 local terms energy: -315.168259 where: bonds (distance) C4'-P energy: -66.971 bonds (distance) P-C4' energy: -62.650 flat angles C4'-P-C4' energy: -71.609 flat angles P-C4'-P energy: -39.001 tors. eta vs tors. theta energy: -74.936 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1397.548879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.548879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.193869 (E_RNA) where: Base-Base interactions energy: -998.455 where: short stacking energy: -402.976 Base-Backbone interact. energy: -0.413 local terms energy: -399.325225 where: bonds (distance) C4'-P energy: -73.238 bonds (distance) P-C4' energy: -80.515 flat angles C4'-P-C4' energy: -82.290 flat angles P-C4'-P energy: -52.799 tors. eta vs tors. theta energy: -110.483 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -1331.924695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.924695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.907626 (E_RNA) where: Base-Base interactions energy: -937.913 where: short stacking energy: -376.645 Base-Backbone interact. energy: -3.446 local terms energy: -392.548111 where: bonds (distance) C4'-P energy: -76.530 bonds (distance) P-C4' energy: -76.824 flat angles C4'-P-C4' energy: -80.525 flat angles P-C4'-P energy: -59.837 tors. eta vs tors. theta energy: -98.833 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -1309.287385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.287385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.708147 (E_RNA) where: Base-Base interactions energy: -910.223 where: short stacking energy: -391.736 Base-Backbone interact. energy: -2.908 local terms energy: -397.576801 where: bonds (distance) C4'-P energy: -75.491 bonds (distance) P-C4' energy: -82.920 flat angles C4'-P-C4' energy: -75.544 flat angles P-C4'-P energy: -46.412 tors. eta vs tors. theta energy: -117.210 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -1259.977857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.977857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.271679 (E_RNA) where: Base-Base interactions energy: -877.583 where: short stacking energy: -362.300 Base-Backbone interact. energy: -1.659 local terms energy: -384.029116 where: bonds (distance) C4'-P energy: -71.879 bonds (distance) P-C4' energy: -74.028 flat angles C4'-P-C4' energy: -82.720 flat angles P-C4'-P energy: -51.430 tors. eta vs tors. theta energy: -103.972 Dist. restrs. and SS energy: 3.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -1160.216681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.216681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.688571 (E_RNA) where: Base-Base interactions energy: -812.407 where: short stacking energy: -331.105 Base-Backbone interact. energy: -0.983 local terms energy: -347.298451 where: bonds (distance) C4'-P energy: -69.698 bonds (distance) P-C4' energy: -68.160 flat angles C4'-P-C4' energy: -77.154 flat angles P-C4'-P energy: -40.535 tors. eta vs tors. theta energy: -91.751 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -1117.812257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.812257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.812368 (E_RNA) where: Base-Base interactions energy: -788.961 where: short stacking energy: -312.791 Base-Backbone interact. energy: -1.928 local terms energy: -327.924179 where: bonds (distance) C4'-P energy: -55.843 bonds (distance) P-C4' energy: -71.927 flat angles C4'-P-C4' energy: -76.367 flat angles P-C4'-P energy: -45.942 tors. eta vs tors. theta energy: -77.845 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -1106.582923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.582923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.237231 (E_RNA) where: Base-Base interactions energy: -794.240 where: short stacking energy: -336.546 Base-Backbone interact. energy: -1.183 local terms energy: -312.814679 where: bonds (distance) C4'-P energy: -56.077 bonds (distance) P-C4' energy: -55.791 flat angles C4'-P-C4' energy: -69.322 flat angles P-C4'-P energy: -53.065 tors. eta vs tors. theta energy: -78.559 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -1048.209015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.209015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.422973 (E_RNA) where: Base-Base interactions energy: -742.650 where: short stacking energy: -285.383 Base-Backbone interact. energy: -0.696 local terms energy: -311.077104 where: bonds (distance) C4'-P energy: -54.702 bonds (distance) P-C4' energy: -65.651 flat angles C4'-P-C4' energy: -85.042 flat angles P-C4'-P energy: -33.686 tors. eta vs tors. theta energy: -71.996 Dist. restrs. and SS energy: 6.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -993.048460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.048460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.547728 (E_RNA) where: Base-Base interactions energy: -670.314 where: short stacking energy: -284.889 Base-Backbone interact. energy: 1.566 local terms energy: -329.799421 where: bonds (distance) C4'-P energy: -64.467 bonds (distance) P-C4' energy: -69.185 flat angles C4'-P-C4' energy: -63.494 flat angles P-C4'-P energy: -44.594 tors. eta vs tors. theta energy: -88.059 Dist. restrs. and SS energy: 5.499 (S_DIST_RNA) chem. 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: -970.289932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.289932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.484392 (E_RNA) where: Base-Base interactions energy: -697.268 where: short stacking energy: -282.848 Base-Backbone interact. energy: -0.490 local terms energy: -278.725819 where: bonds (distance) C4'-P energy: -51.144 bonds (distance) P-C4' energy: -54.145 flat angles C4'-P-C4' energy: -72.492 flat angles P-C4'-P energy: -38.255 tors. eta vs tors. theta energy: -62.690 Dist. restrs. and SS energy: 6.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1365.152154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.152154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.852193 (E_RNA) where: Base-Base interactions energy: -958.577 where: short stacking energy: -401.432 Base-Backbone interact. energy: -0.843 local terms energy: -407.431529 where: bonds (distance) C4'-P energy: -70.940 bonds (distance) P-C4' energy: -83.362 flat angles C4'-P-C4' energy: -81.504 flat angles P-C4'-P energy: -60.434 tors. eta vs tors. theta energy: -111.191 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -1334.584483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.584483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.235548 (E_RNA) where: Base-Base interactions energy: -951.627 where: short stacking energy: -374.791 Base-Backbone interact. energy: -2.318 local terms energy: -382.291291 where: bonds (distance) C4'-P energy: -71.355 bonds (distance) P-C4' energy: -75.609 flat angles C4'-P-C4' energy: -78.264 flat angles P-C4'-P energy: -51.331 tors. eta vs tors. theta energy: -105.733 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -1298.228443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.228443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.362206 (E_RNA) where: Base-Base interactions energy: -922.180 where: short stacking energy: -373.900 Base-Backbone interact. energy: -0.640 local terms energy: -376.542966 where: bonds (distance) C4'-P energy: -57.281 bonds (distance) P-C4' energy: -80.432 flat angles C4'-P-C4' energy: -77.326 flat angles P-C4'-P energy: -54.826 tors. eta vs tors. theta energy: -106.678 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -1258.756887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.756887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.296734 (E_RNA) where: Base-Base interactions energy: -875.032 where: short stacking energy: -370.560 Base-Backbone interact. energy: 1.373 local terms energy: -388.637417 where: bonds (distance) C4'-P energy: -73.288 bonds (distance) P-C4' energy: -76.879 flat angles C4'-P-C4' energy: -78.863 flat angles P-C4'-P energy: -58.352 tors. eta vs tors. theta energy: -101.256 Dist. restrs. and SS energy: 3.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -1140.514321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.514321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.597700 (E_RNA) where: Base-Base interactions energy: -810.669 where: short stacking energy: -335.979 Base-Backbone interact. energy: 3.736 local terms energy: -338.663915 where: bonds (distance) C4'-P energy: -59.037 bonds (distance) P-C4' energy: -71.065 flat angles C4'-P-C4' energy: -80.307 flat angles P-C4'-P energy: -38.870 tors. eta vs tors. theta energy: -89.386 Dist. restrs. and SS energy: 5.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -1130.662883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.662883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.058182 (E_RNA) where: Base-Base interactions energy: -784.635 where: short stacking energy: -332.397 Base-Backbone interact. energy: 0.996 local terms energy: -349.418731 where: bonds (distance) C4'-P energy: -69.479 bonds (distance) P-C4' energy: -71.896 flat angles C4'-P-C4' energy: -73.184 flat angles P-C4'-P energy: -46.053 tors. eta vs tors. theta energy: -88.807 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -1101.063679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.063679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.461262 (E_RNA) where: Base-Base interactions energy: -771.071 where: short stacking energy: -304.235 Base-Backbone interact. energy: 2.916 local terms energy: -334.305670 where: bonds (distance) C4'-P energy: -63.747 bonds (distance) P-C4' energy: -75.148 flat angles C4'-P-C4' energy: -70.822 flat angles P-C4'-P energy: -46.393 tors. eta vs tors. theta energy: -78.196 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -1045.794873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.794873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.341387 (E_RNA) where: Base-Base interactions energy: -752.407 where: short stacking energy: -305.204 Base-Backbone interact. energy: 0.218 local terms energy: -298.151920 where: bonds (distance) C4'-P energy: -54.396 bonds (distance) P-C4' energy: -52.787 flat angles C4'-P-C4' energy: -74.998 flat angles P-C4'-P energy: -39.913 tors. eta vs tors. theta energy: -76.059 Dist. restrs. and SS energy: 4.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -1036.312499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.312499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.037966 (E_RNA) where: Base-Base interactions energy: -754.916 where: short stacking energy: -302.027 Base-Backbone interact. energy: -2.240 local terms energy: -283.882299 where: bonds (distance) C4'-P energy: -57.272 bonds (distance) P-C4' energy: -52.020 flat angles C4'-P-C4' energy: -61.204 flat angles P-C4'-P energy: -39.209 tors. eta vs tors. theta energy: -74.176 Dist. restrs. and SS energy: 4.725 (S_DIST_RNA) chem. 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: -947.536982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.536982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.165872 (E_RNA) where: Base-Base interactions energy: -661.418 where: short stacking energy: -267.273 Base-Backbone interact. energy: 1.462 local terms energy: -298.209539 where: bonds (distance) C4'-P energy: -54.099 bonds (distance) P-C4' energy: -74.195 flat angles C4'-P-C4' energy: -57.617 flat angles P-C4'-P energy: -46.972 tors. eta vs tors. theta energy: -65.326 Dist. restrs. and SS energy: 10.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1367.067907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.067907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.520173 (E_RNA) where: Base-Base interactions energy: -967.791 where: short stacking energy: -394.794 Base-Backbone interact. energy: -0.293 local terms energy: -400.436548 where: bonds (distance) C4'-P energy: -73.865 bonds (distance) P-C4' energy: -81.341 flat angles C4'-P-C4' energy: -85.942 flat angles P-C4'-P energy: -53.201 tors. eta vs tors. theta energy: -106.088 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1342.133054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.133054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.097484 (E_RNA) where: Base-Base interactions energy: -945.103 where: short stacking energy: -403.245 Base-Backbone interact. energy: -2.846 local terms energy: -395.148686 where: bonds (distance) C4'-P energy: -60.904 bonds (distance) P-C4' energy: -74.524 flat angles C4'-P-C4' energy: -85.771 flat angles P-C4'-P energy: -57.909 tors. eta vs tors. theta energy: -116.041 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -1277.275627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.275627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.056082 (E_RNA) where: Base-Base interactions energy: -906.260 where: short stacking energy: -392.808 Base-Backbone interact. energy: -1.717 local terms energy: -373.078840 where: bonds (distance) C4'-P energy: -62.231 bonds (distance) P-C4' energy: -73.285 flat angles C4'-P-C4' energy: -77.686 flat angles P-C4'-P energy: -56.555 tors. eta vs tors. theta energy: -103.321 Dist. restrs. and SS energy: 3.780 (S_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: -1269.863582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.863582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.087240 (E_RNA) where: Base-Base interactions energy: -893.065 where: short stacking energy: -363.384 Base-Backbone interact. energy: -0.131 local terms energy: -377.890994 where: bonds (distance) C4'-P energy: -75.361 bonds (distance) P-C4' energy: -66.129 flat angles C4'-P-C4' energy: -79.102 flat angles P-C4'-P energy: -51.732 tors. eta vs tors. theta energy: -105.567 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -1197.813815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.813815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.396601 (E_RNA) where: Base-Base interactions energy: -849.947 where: short stacking energy: -364.733 Base-Backbone interact. energy: -0.838 local terms energy: -348.610998 where: bonds (distance) C4'-P energy: -62.721 bonds (distance) P-C4' energy: -60.075 flat angles C4'-P-C4' energy: -81.164 flat angles P-C4'-P energy: -55.849 tors. eta vs tors. theta energy: -88.803 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -1105.205506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.205506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.732651 (E_RNA) where: Base-Base interactions energy: -785.721 where: short stacking energy: -316.990 Base-Backbone interact. energy: 0.206 local terms energy: -322.216955 where: bonds (distance) C4'-P energy: -65.885 bonds (distance) P-C4' energy: -60.617 flat angles C4'-P-C4' energy: -64.423 flat angles P-C4'-P energy: -49.323 tors. eta vs tors. theta energy: -81.967 Dist. restrs. and SS energy: 2.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -1071.946575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.946575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.808379 (E_RNA) where: Base-Base interactions energy: -768.304 where: short stacking energy: -298.028 Base-Backbone interact. energy: -1.475 local terms energy: -304.029607 where: bonds (distance) C4'-P energy: -57.011 bonds (distance) P-C4' energy: -64.150 flat angles C4'-P-C4' energy: -62.560 flat angles P-C4'-P energy: -46.581 tors. eta vs tors. theta energy: -73.727 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -1054.414050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.414050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.493794 (E_RNA) where: Base-Base interactions energy: -760.173 where: short stacking energy: -310.078 Base-Backbone interact. energy: 0.634 local terms energy: -297.955013 where: bonds (distance) C4'-P energy: -60.765 bonds (distance) P-C4' energy: -57.953 flat angles C4'-P-C4' energy: -66.947 flat angles P-C4'-P energy: -40.346 tors. eta vs tors. theta energy: -71.944 Dist. restrs. and SS energy: 3.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -998.402056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.402056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.795235 (E_RNA) where: Base-Base interactions energy: -708.196 where: short stacking energy: -284.020 Base-Backbone interact. energy: -1.341 local terms energy: -292.257885 where: bonds (distance) C4'-P energy: -43.249 bonds (distance) P-C4' energy: -73.889 flat angles C4'-P-C4' energy: -66.107 flat angles P-C4'-P energy: -38.288 tors. eta vs tors. theta energy: -70.725 Dist. restrs. and SS energy: 3.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -920.560695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.560695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.884344 (E_RNA) where: Base-Base interactions energy: -655.482 where: short stacking energy: -257.140 Base-Backbone interact. energy: 1.159 local terms energy: -275.561813 where: bonds (distance) C4'-P energy: -63.604 bonds (distance) P-C4' energy: -59.916 flat angles C4'-P-C4' energy: -57.400 flat angles P-C4'-P energy: -37.701 tors. eta vs tors. theta energy: -56.940 Dist. restrs. and SS energy: 9.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1377.463434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.463434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.969518 (E_RNA) where: Base-Base interactions energy: -966.101 where: short stacking energy: -414.012 Base-Backbone interact. energy: -2.110 local terms energy: -409.758716 where: bonds (distance) C4'-P energy: -71.271 bonds (distance) P-C4' energy: -86.649 flat angles C4'-P-C4' energy: -88.361 flat angles P-C4'-P energy: -49.420 tors. eta vs tors. theta energy: -114.058 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1307.627960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.627960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.318185 (E_RNA) where: Base-Base interactions energy: -925.592 where: short stacking energy: -390.510 Base-Backbone interact. energy: -3.001 local terms energy: -381.725381 where: bonds (distance) C4'-P energy: -65.378 bonds (distance) P-C4' energy: -79.559 flat angles C4'-P-C4' energy: -81.920 flat angles P-C4'-P energy: -52.333 tors. eta vs tors. theta energy: -102.535 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -1322.013062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.013062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.167013 (E_RNA) where: Base-Base interactions energy: -942.535 where: short stacking energy: -387.057 Base-Backbone interact. energy: -2.344 local terms energy: -378.288389 where: bonds (distance) C4'-P energy: -66.126 bonds (distance) P-C4' energy: -60.207 flat angles C4'-P-C4' energy: -85.706 flat angles P-C4'-P energy: -59.075 tors. eta vs tors. theta energy: -107.174 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -1260.206419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.206419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.586904 (E_RNA) where: Base-Base interactions energy: -881.672 where: short stacking energy: -378.155 Base-Backbone interact. energy: -2.481 local terms energy: -377.434538 where: bonds (distance) C4'-P energy: -73.076 bonds (distance) P-C4' energy: -71.788 flat angles C4'-P-C4' energy: -79.772 flat angles P-C4'-P energy: -53.066 tors. eta vs tors. theta energy: -99.733 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -1170.188987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.188987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.391620 (E_RNA) where: Base-Base interactions energy: -821.147 where: short stacking energy: -338.366 Base-Backbone interact. energy: -1.000 local terms energy: -349.244082 where: bonds (distance) C4'-P energy: -71.412 bonds (distance) P-C4' energy: -55.448 flat angles C4'-P-C4' energy: -74.866 flat angles P-C4'-P energy: -57.253 tors. eta vs tors. theta energy: -90.265 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -1129.180401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.180401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.768632 (E_RNA) where: Base-Base interactions energy: -790.684 where: short stacking energy: -310.733 Base-Backbone interact. energy: -1.993 local terms energy: -340.091876 where: bonds (distance) C4'-P energy: -72.964 bonds (distance) P-C4' energy: -63.773 flat angles C4'-P-C4' energy: -76.418 flat angles P-C4'-P energy: -50.215 tors. eta vs tors. theta energy: -76.721 Dist. restrs. and SS energy: 3.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -1087.356600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.356600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.011708 (E_RNA) where: Base-Base interactions energy: -793.561 where: short stacking energy: -328.140 Base-Backbone interact. energy: 1.174 local terms energy: -298.624696 where: bonds (distance) C4'-P energy: -57.984 bonds (distance) P-C4' energy: -57.475 flat angles C4'-P-C4' energy: -70.995 flat angles P-C4'-P energy: -31.488 tors. eta vs tors. theta energy: -80.682 Dist. restrs. and SS energy: 3.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -1057.249406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.249406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.616150 (E_RNA) where: Base-Base interactions energy: -746.845 where: short stacking energy: -312.173 Base-Backbone interact. energy: -2.933 local terms energy: -314.838110 where: bonds (distance) C4'-P energy: -58.403 bonds (distance) P-C4' energy: -54.911 flat angles C4'-P-C4' energy: -75.033 flat angles P-C4'-P energy: -41.585 tors. eta vs tors. theta energy: -84.906 Dist. restrs. and SS energy: 7.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -996.423792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.423792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.593464 (E_RNA) where: Base-Base interactions energy: -692.068 where: short stacking energy: -280.067 Base-Backbone interact. energy: 0.608 local terms energy: -310.133416 where: bonds (distance) C4'-P energy: -70.668 bonds (distance) P-C4' energy: -70.203 flat angles C4'-P-C4' energy: -68.241 flat angles P-C4'-P energy: -32.051 tors. eta vs tors. theta energy: -68.971 Dist. restrs. and SS energy: 5.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -969.223149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.223149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.336836 (E_RNA) where: Base-Base interactions energy: -692.229 where: short stacking energy: -276.149 Base-Backbone interact. energy: -1.308 local terms energy: -280.800078 where: bonds (distance) C4'-P energy: -55.678 bonds (distance) P-C4' energy: -66.162 flat angles C4'-P-C4' energy: -59.156 flat angles P-C4'-P energy: -37.479 tors. eta vs tors. theta energy: -62.324 Dist. restrs. and SS energy: 5.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1361.757290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.757290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.475941 (E_RNA) where: Base-Base interactions energy: -954.121 where: short stacking energy: -395.549 Base-Backbone interact. energy: -1.413 local terms energy: -406.942535 where: bonds (distance) C4'-P energy: -79.986 bonds (distance) P-C4' energy: -87.682 flat angles C4'-P-C4' energy: -78.697 flat angles P-C4'-P energy: -54.624 tors. eta vs tors. theta energy: -105.953 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -1322.734182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.734182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.599434 (E_RNA) where: Base-Base interactions energy: -922.805 where: short stacking energy: -376.498 Base-Backbone interact. energy: -0.898 local terms energy: -402.896382 where: bonds (distance) C4'-P energy: -84.719 bonds (distance) P-C4' energy: -73.640 flat angles C4'-P-C4' energy: -79.174 flat angles P-C4'-P energy: -57.636 tors. eta vs tors. theta energy: -107.728 Dist. restrs. and SS energy: 3.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -1309.180648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.180648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.094334 (E_RNA) where: Base-Base interactions energy: -937.841 where: short stacking energy: -387.154 Base-Backbone interact. energy: -1.499 local terms energy: -371.753701 where: bonds (distance) C4'-P energy: -69.495 bonds (distance) P-C4' energy: -66.905 flat angles C4'-P-C4' energy: -72.096 flat angles P-C4'-P energy: -49.237 tors. eta vs tors. theta energy: -114.021 Dist. restrs. and SS energy: 1.914 (S_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: 444 Temperature: 1.050000 Total energy: -1266.164411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.164411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.769021 (E_RNA) where: Base-Base interactions energy: -872.913 where: short stacking energy: -364.444 Base-Backbone interact. energy: 0.820 local terms energy: -395.676435 where: bonds (distance) C4'-P energy: -65.873 bonds (distance) P-C4' energy: -79.223 flat angles C4'-P-C4' energy: -81.950 flat angles P-C4'-P energy: -55.294 tors. eta vs tors. theta energy: -113.337 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -1174.955164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.955164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.744918 (E_RNA) where: Base-Base interactions energy: -835.001 where: short stacking energy: -342.528 Base-Backbone interact. energy: -2.615 local terms energy: -340.129165 where: bonds (distance) C4'-P energy: -64.722 bonds (distance) P-C4' energy: -61.459 flat angles C4'-P-C4' energy: -70.563 flat angles P-C4'-P energy: -50.404 tors. eta vs tors. theta energy: -92.981 Dist. restrs. and SS energy: 2.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -1179.604262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.604262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.978727 (E_RNA) where: Base-Base interactions energy: -843.430 where: short stacking energy: -340.428 Base-Backbone interact. energy: -1.074 local terms energy: -338.474464 where: bonds (distance) C4'-P energy: -60.896 bonds (distance) P-C4' energy: -65.154 flat angles C4'-P-C4' energy: -76.720 flat angles P-C4'-P energy: -35.438 tors. eta vs tors. theta energy: -100.266 Dist. restrs. and SS energy: 3.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -1087.344641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.344641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.130260 (E_RNA) where: Base-Base interactions energy: -766.302 where: short stacking energy: -305.791 Base-Backbone interact. energy: 1.521 local terms energy: -327.349849 where: bonds (distance) C4'-P energy: -75.367 bonds (distance) P-C4' energy: -66.071 flat angles C4'-P-C4' energy: -65.361 flat angles P-C4'-P energy: -43.384 tors. eta vs tors. theta energy: -77.167 Dist. restrs. and SS energy: 4.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -1078.831691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.831691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.875167 (E_RNA) where: Base-Base interactions energy: -791.766 where: short stacking energy: -323.312 Base-Backbone interact. energy: 2.900 local terms energy: -298.008841 where: bonds (distance) C4'-P energy: -54.104 bonds (distance) P-C4' energy: -61.397 flat angles C4'-P-C4' energy: -62.532 flat angles P-C4'-P energy: -40.092 tors. eta vs tors. theta energy: -79.883 Dist. restrs. and SS energy: 8.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -1014.248985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.248985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.413352 (E_RNA) where: Base-Base interactions energy: -731.498 where: short stacking energy: -297.523 Base-Backbone interact. energy: -1.256 local terms energy: -287.659728 where: bonds (distance) C4'-P energy: -49.772 bonds (distance) P-C4' energy: -50.577 flat angles C4'-P-C4' energy: -72.447 flat angles P-C4'-P energy: -44.155 tors. eta vs tors. theta energy: -70.709 Dist. restrs. and SS energy: 6.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -971.401331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.401331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.750184 (E_RNA) where: Base-Base interactions energy: -685.474 where: short stacking energy: -275.826 Base-Backbone interact. energy: -0.609 local terms energy: -292.667260 where: bonds (distance) C4'-P energy: -56.188 bonds (distance) P-C4' energy: -51.368 flat angles C4'-P-C4' energy: -67.342 flat angles P-C4'-P energy: -40.726 tors. eta vs tors. theta energy: -77.043 Dist. restrs. and SS energy: 7.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1374.315762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.315762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.796226 (E_RNA) where: Base-Base interactions energy: -965.456 where: short stacking energy: -398.934 Base-Backbone interact. energy: -3.835 local terms energy: -406.504826 where: bonds (distance) C4'-P energy: -77.768 bonds (distance) P-C4' energy: -67.547 flat angles C4'-P-C4' energy: -84.375 flat angles P-C4'-P energy: -63.825 tors. eta vs tors. theta energy: -112.990 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -1340.984662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.984662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.412833 (E_RNA) where: Base-Base interactions energy: -958.724 where: short stacking energy: -397.916 Base-Backbone interact. energy: -1.450 local terms energy: -382.239183 where: bonds (distance) C4'-P energy: -65.617 bonds (distance) P-C4' energy: -73.491 flat angles C4'-P-C4' energy: -81.753 flat angles P-C4'-P energy: -55.024 tors. eta vs tors. theta energy: -106.355 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -1272.952093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.952093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.354474 (E_RNA) where: Base-Base interactions energy: -907.586 where: short stacking energy: -363.482 Base-Backbone interact. energy: -0.323 local terms energy: -367.445744 where: bonds (distance) C4'-P energy: -63.499 bonds (distance) P-C4' energy: -63.420 flat angles C4'-P-C4' energy: -82.375 flat angles P-C4'-P energy: -53.950 tors. eta vs tors. theta energy: -104.202 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -1197.645706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.645706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.529241 (E_RNA) where: Base-Base interactions energy: -833.083 where: short stacking energy: -347.687 Base-Backbone interact. energy: -3.096 local terms energy: -366.350570 where: bonds (distance) C4'-P energy: -70.546 bonds (distance) P-C4' energy: -62.376 flat angles C4'-P-C4' energy: -79.757 flat angles P-C4'-P energy: -55.110 tors. eta vs tors. theta energy: -98.562 Dist. restrs. and SS energy: 4.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -1214.692008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.692008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.272267 (E_RNA) where: Base-Base interactions energy: -869.948 where: short stacking energy: -360.002 Base-Backbone interact. energy: -1.723 local terms energy: -344.601772 where: bonds (distance) C4'-P energy: -67.258 bonds (distance) P-C4' energy: -56.286 flat angles C4'-P-C4' energy: -79.497 flat angles P-C4'-P energy: -45.426 tors. eta vs tors. theta energy: -96.135 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -1139.196062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.196062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.748525 (E_RNA) where: Base-Base interactions energy: -815.722 where: short stacking energy: -336.037 Base-Backbone interact. energy: -2.518 local terms energy: -324.508123 where: bonds (distance) C4'-P energy: -52.258 bonds (distance) P-C4' energy: -63.360 flat angles C4'-P-C4' energy: -78.387 flat angles P-C4'-P energy: -40.426 tors. eta vs tors. theta energy: -90.078 Dist. restrs. and SS energy: 3.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -1050.247723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.247723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.038728 (E_RNA) where: Base-Base interactions energy: -743.985 where: short stacking energy: -307.588 Base-Backbone interact. energy: -0.428 local terms energy: -307.625814 where: bonds (distance) C4'-P energy: -52.918 bonds (distance) P-C4' energy: -62.721 flat angles C4'-P-C4' energy: -73.137 flat angles P-C4'-P energy: -42.783 tors. eta vs tors. theta energy: -76.067 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -1042.790726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.790726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.552650 (E_RNA) where: Base-Base interactions energy: -738.289 where: short stacking energy: -304.190 Base-Backbone interact. energy: 8.408 local terms energy: -316.671388 where: bonds (distance) C4'-P energy: -68.776 bonds (distance) P-C4' energy: -59.503 flat angles C4'-P-C4' energy: -75.252 flat angles P-C4'-P energy: -37.669 tors. eta vs tors. theta energy: -75.472 Dist. restrs. and SS energy: 3.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -1053.286542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.286542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.018855 (E_RNA) where: Base-Base interactions energy: -750.020 where: short stacking energy: -310.016 Base-Backbone interact. energy: 1.827 local terms energy: -307.825682 where: bonds (distance) C4'-P energy: -42.692 bonds (distance) P-C4' energy: -73.752 flat angles C4'-P-C4' energy: -65.508 flat angles P-C4'-P energy: -43.636 tors. eta vs tors. theta energy: -82.238 Dist. restrs. and SS energy: 2.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -929.712033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.712033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.895548 (E_RNA) where: Base-Base interactions energy: -655.176 where: short stacking energy: -259.283 Base-Backbone interact. energy: -2.928 local terms energy: -273.792418 where: bonds (distance) C4'-P energy: -52.590 bonds (distance) P-C4' energy: -63.226 flat angles C4'-P-C4' energy: -62.680 flat angles P-C4'-P energy: -39.775 tors. eta vs tors. theta energy: -55.522 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1366.837416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.837416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.789038 (E_RNA) where: Base-Base interactions energy: -968.029 where: short stacking energy: -414.514 Base-Backbone interact. energy: -0.424 local terms energy: -399.336208 where: bonds (distance) C4'-P energy: -67.940 bonds (distance) P-C4' energy: -78.911 flat angles C4'-P-C4' energy: -87.222 flat angles P-C4'-P energy: -60.020 tors. eta vs tors. theta energy: -105.243 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -1335.321959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.321959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.177603 (E_RNA) where: Base-Base interactions energy: -949.081 where: short stacking energy: -397.844 Base-Backbone interact. energy: -2.682 local terms energy: -385.414635 where: bonds (distance) C4'-P energy: -68.096 bonds (distance) P-C4' energy: -63.850 flat angles C4'-P-C4' energy: -83.712 flat angles P-C4'-P energy: -53.669 tors. eta vs tors. theta energy: -116.088 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -1284.355603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.355603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.077957 (E_RNA) where: Base-Base interactions energy: -895.393 where: short stacking energy: -367.887 Base-Backbone interact. energy: -1.979 local terms energy: -389.705605 where: bonds (distance) C4'-P energy: -73.899 bonds (distance) P-C4' energy: -75.826 flat angles C4'-P-C4' energy: -81.333 flat angles P-C4'-P energy: -56.323 tors. eta vs tors. theta energy: -102.325 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -1179.459129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.459129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.317744 (E_RNA) where: Base-Base interactions energy: -820.475 where: short stacking energy: -338.872 Base-Backbone interact. energy: -0.968 local terms energy: -359.874625 where: bonds (distance) C4'-P energy: -77.064 bonds (distance) P-C4' energy: -72.841 flat angles C4'-P-C4' energy: -75.266 flat angles P-C4'-P energy: -48.540 tors. eta vs tors. theta energy: -86.164 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -1211.326933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.326933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.917833 (E_RNA) where: Base-Base interactions energy: -867.693 where: short stacking energy: -376.437 Base-Backbone interact. energy: -1.206 local terms energy: -344.017999 where: bonds (distance) C4'-P energy: -62.255 bonds (distance) P-C4' energy: -60.824 flat angles C4'-P-C4' energy: -81.544 flat angles P-C4'-P energy: -40.964 tors. eta vs tors. theta energy: -98.431 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -1190.387255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.387255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.913661 (E_RNA) where: Base-Base interactions energy: -857.020 where: short stacking energy: -362.181 Base-Backbone interact. energy: -0.133 local terms energy: -334.760806 where: bonds (distance) C4'-P energy: -44.989 bonds (distance) P-C4' energy: -69.357 flat angles C4'-P-C4' energy: -75.038 flat angles P-C4'-P energy: -49.225 tors. eta vs tors. theta energy: -96.151 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -1078.186043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.186043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.636946 (E_RNA) where: Base-Base interactions energy: -775.745 where: short stacking energy: -326.618 Base-Backbone interact. energy: -1.100 local terms energy: -303.791750 where: bonds (distance) C4'-P energy: -50.809 bonds (distance) P-C4' energy: -60.765 flat angles C4'-P-C4' energy: -69.731 flat angles P-C4'-P energy: -43.774 tors. eta vs tors. theta energy: -78.713 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -1055.968502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.968502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.274636 (E_RNA) where: Base-Base interactions energy: -741.064 where: short stacking energy: -287.222 Base-Backbone interact. energy: -0.367 local terms energy: -315.843785 where: bonds (distance) C4'-P energy: -64.494 bonds (distance) P-C4' energy: -54.805 flat angles C4'-P-C4' energy: -70.327 flat angles P-C4'-P energy: -52.809 tors. eta vs tors. theta energy: -73.408 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -1023.325586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.325586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.907065 (E_RNA) where: Base-Base interactions energy: -717.904 where: short stacking energy: -285.018 Base-Backbone interact. energy: 3.781 local terms energy: -313.783679 where: bonds (distance) C4'-P energy: -64.436 bonds (distance) P-C4' energy: -59.951 flat angles C4'-P-C4' energy: -60.496 flat angles P-C4'-P energy: -50.323 tors. eta vs tors. theta energy: -78.578 Dist. restrs. and SS energy: 4.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -927.378516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.378516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.512084 (E_RNA) where: Base-Base interactions energy: -658.968 where: short stacking energy: -264.390 Base-Backbone interact. energy: -1.352 local terms energy: -273.191807 where: bonds (distance) C4'-P energy: -54.917 bonds (distance) P-C4' energy: -56.607 flat angles C4'-P-C4' energy: -58.548 flat angles P-C4'-P energy: -39.770 tors. eta vs tors. theta energy: -63.349 Dist. restrs. and SS energy: 6.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1367.450105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.450105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.526215 (E_RNA) where: Base-Base interactions energy: -971.135 where: short stacking energy: -413.831 Base-Backbone interact. energy: 0.064 local terms energy: -397.454553 where: bonds (distance) C4'-P energy: -74.983 bonds (distance) P-C4' energy: -74.381 flat angles C4'-P-C4' energy: -86.994 flat angles P-C4'-P energy: -56.834 tors. eta vs tors. theta energy: -104.263 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -1350.474260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.474260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.670145 (E_RNA) where: Base-Base interactions energy: -966.971 where: short stacking energy: -395.787 Base-Backbone interact. energy: -3.524 local terms energy: -381.175371 where: bonds (distance) C4'-P energy: -68.843 bonds (distance) P-C4' energy: -60.253 flat angles C4'-P-C4' energy: -87.469 flat angles P-C4'-P energy: -52.361 tors. eta vs tors. theta energy: -112.249 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -1286.040960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.040960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.781592 (E_RNA) where: Base-Base interactions energy: -922.733 where: short stacking energy: -371.859 Base-Backbone interact. energy: 0.267 local terms energy: -367.314798 where: bonds (distance) C4'-P energy: -70.966 bonds (distance) P-C4' energy: -68.933 flat angles C4'-P-C4' energy: -82.566 flat angles P-C4'-P energy: -45.931 tors. eta vs tors. theta energy: -98.919 Dist. restrs. and SS energy: 3.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -1251.741348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.741348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.551468 (E_RNA) where: Base-Base interactions energy: -880.035 where: short stacking energy: -379.253 Base-Backbone interact. energy: -1.431 local terms energy: -372.085794 where: bonds (distance) C4'-P energy: -70.004 bonds (distance) P-C4' energy: -68.924 flat angles C4'-P-C4' energy: -83.449 flat angles P-C4'-P energy: -47.527 tors. eta vs tors. theta energy: -102.181 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -1166.557916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.557916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.214046 (E_RNA) where: Base-Base interactions energy: -801.085 where: short stacking energy: -344.391 Base-Backbone interact. energy: -2.111 local terms energy: -370.018504 where: bonds (distance) C4'-P energy: -73.905 bonds (distance) P-C4' energy: -63.875 flat angles C4'-P-C4' energy: -75.203 flat angles P-C4'-P energy: -56.370 tors. eta vs tors. theta energy: -100.667 Dist. restrs. and SS energy: 6.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -1125.868602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.868602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.938504 (E_RNA) where: Base-Base interactions energy: -798.165 where: short stacking energy: -323.188 Base-Backbone interact. energy: -1.165 local terms energy: -328.608248 where: bonds (distance) C4'-P energy: -54.649 bonds (distance) P-C4' energy: -72.026 flat angles C4'-P-C4' energy: -74.988 flat angles P-C4'-P energy: -41.351 tors. eta vs tors. theta energy: -85.594 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -1149.274228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.274228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.212607 (E_RNA) where: Base-Base interactions energy: -801.686 where: short stacking energy: -323.179 Base-Backbone interact. energy: -2.031 local terms energy: -347.495369 where: bonds (distance) C4'-P energy: -66.418 bonds (distance) P-C4' energy: -72.009 flat angles C4'-P-C4' energy: -71.855 flat angles P-C4'-P energy: -39.232 tors. eta vs tors. theta energy: -97.982 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -1058.867455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.867455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.709391 (E_RNA) where: Base-Base interactions energy: -749.780 where: short stacking energy: -297.923 Base-Backbone interact. energy: -1.969 local terms energy: -308.960335 where: bonds (distance) C4'-P energy: -62.618 bonds (distance) P-C4' energy: -62.771 flat angles C4'-P-C4' energy: -65.833 flat angles P-C4'-P energy: -39.574 tors. eta vs tors. theta energy: -78.164 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -1010.532160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.532160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.173516 (E_RNA) where: Base-Base interactions energy: -712.236 where: short stacking energy: -313.515 Base-Backbone interact. energy: -2.000 local terms energy: -298.937779 where: bonds (distance) C4'-P energy: -59.192 bonds (distance) P-C4' energy: -53.503 flat angles C4'-P-C4' energy: -67.141 flat angles P-C4'-P energy: -35.204 tors. eta vs tors. theta energy: -83.898 Dist. restrs. and SS energy: 2.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -963.624008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.624008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.605934 (E_RNA) where: Base-Base interactions energy: -683.552 where: short stacking energy: -281.779 Base-Backbone interact. energy: -2.181 local terms energy: -281.873069 where: bonds (distance) C4'-P energy: -54.167 bonds (distance) P-C4' energy: -59.796 flat angles C4'-P-C4' energy: -51.938 flat angles P-C4'-P energy: -41.883 tors. eta vs tors. theta energy: -74.089 Dist. restrs. and SS energy: 3.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1377.986070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.986070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.018454 (E_RNA) where: Base-Base interactions energy: -982.110 where: short stacking energy: -406.357 Base-Backbone interact. energy: 0.986 local terms energy: -397.894721 where: bonds (distance) C4'-P energy: -75.701 bonds (distance) P-C4' energy: -77.478 flat angles C4'-P-C4' energy: -86.871 flat angles P-C4'-P energy: -53.692 tors. eta vs tors. theta energy: -104.153 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -1348.764720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.764720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.111441 (E_RNA) where: Base-Base interactions energy: -948.066 where: short stacking energy: -393.291 Base-Backbone interact. energy: -0.706 local terms energy: -401.339803 where: bonds (distance) C4'-P energy: -78.856 bonds (distance) P-C4' energy: -74.249 flat angles C4'-P-C4' energy: -84.368 flat angles P-C4'-P energy: -53.689 tors. eta vs tors. theta energy: -110.178 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -1276.606636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.606636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.266175 (E_RNA) where: Base-Base interactions energy: -893.636 where: short stacking energy: -357.113 Base-Backbone interact. energy: -1.287 local terms energy: -384.343009 where: bonds (distance) C4'-P energy: -71.073 bonds (distance) P-C4' energy: -79.127 flat angles C4'-P-C4' energy: -85.259 flat angles P-C4'-P energy: -56.238 tors. eta vs tors. theta energy: -92.646 Dist. restrs. and SS energy: 2.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -1241.287193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.287193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.858631 (E_RNA) where: Base-Base interactions energy: -881.985 where: short stacking energy: -374.865 Base-Backbone interact. energy: 2.480 local terms energy: -363.353880 where: bonds (distance) C4'-P energy: -68.854 bonds (distance) P-C4' energy: -62.997 flat angles C4'-P-C4' energy: -76.769 flat angles P-C4'-P energy: -51.778 tors. eta vs tors. theta energy: -102.955 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -1168.460103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.460103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.044664 (E_RNA) where: Base-Base interactions energy: -813.413 where: short stacking energy: -332.145 Base-Backbone interact. energy: -0.203 local terms energy: -360.428222 where: bonds (distance) C4'-P energy: -73.285 bonds (distance) P-C4' energy: -74.238 flat angles C4'-P-C4' energy: -72.765 flat angles P-C4'-P energy: -56.374 tors. eta vs tors. theta energy: -83.767 Dist. restrs. and SS energy: 5.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -1099.101418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.101418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.452716 (E_RNA) where: Base-Base interactions energy: -783.298 where: short stacking energy: -317.851 Base-Backbone interact. energy: -1.969 local terms energy: -318.185855 where: bonds (distance) C4'-P energy: -66.184 bonds (distance) P-C4' energy: -58.422 flat angles C4'-P-C4' energy: -66.965 flat angles P-C4'-P energy: -37.678 tors. eta vs tors. theta energy: -88.937 Dist. restrs. and SS energy: 4.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -1110.580990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.580990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.367094 (E_RNA) where: Base-Base interactions energy: -795.983 where: short stacking energy: -319.886 Base-Backbone interact. energy: -1.587 local terms energy: -314.796888 where: bonds (distance) C4'-P energy: -53.777 bonds (distance) P-C4' energy: -63.138 flat angles C4'-P-C4' energy: -78.129 flat angles P-C4'-P energy: -37.789 tors. eta vs tors. theta energy: -81.965 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -1071.899492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.899492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.577494 (E_RNA) where: Base-Base interactions energy: -758.277 where: short stacking energy: -305.537 Base-Backbone interact. energy: 2.001 local terms energy: -319.301931 where: bonds (distance) C4'-P energy: -57.805 bonds (distance) P-C4' energy: -60.380 flat angles C4'-P-C4' energy: -74.509 flat angles P-C4'-P energy: -51.816 tors. eta vs tors. theta energy: -74.792 Dist. restrs. and SS energy: 3.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -1015.970748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.970748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.421152 (E_RNA) where: Base-Base interactions energy: -699.459 where: short stacking energy: -268.861 Base-Backbone interact. energy: -1.463 local terms energy: -318.499383 where: bonds (distance) C4'-P energy: -68.675 bonds (distance) P-C4' energy: -71.903 flat angles C4'-P-C4' energy: -66.131 flat angles P-C4'-P energy: -50.372 tors. eta vs tors. theta energy: -61.418 Dist. restrs. and SS energy: 3.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -1002.574264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.574264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.124148 (E_RNA) where: Base-Base interactions energy: -706.515 where: short stacking energy: -274.433 Base-Backbone interact. energy: -2.767 local terms energy: -298.841974 where: bonds (distance) C4'-P energy: -70.566 bonds (distance) P-C4' energy: -61.120 flat angles C4'-P-C4' energy: -66.211 flat angles P-C4'-P energy: -31.019 tors. eta vs tors. theta energy: -69.927 Dist. restrs. and SS energy: 5.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1387.870874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.870874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.088885 (E_RNA) where: Base-Base interactions energy: -990.089 where: short stacking energy: -401.116 Base-Backbone interact. energy: -0.147 local terms energy: -397.852840 where: bonds (distance) C4'-P energy: -74.821 bonds (distance) P-C4' energy: -76.289 flat angles C4'-P-C4' energy: -82.140 flat angles P-C4'-P energy: -59.451 tors. eta vs tors. theta energy: -105.152 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -1337.917628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.917628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.885927 (E_RNA) where: Base-Base interactions energy: -948.528 where: short stacking energy: -390.677 Base-Backbone interact. energy: -1.959 local terms energy: -390.399612 where: bonds (distance) C4'-P energy: -73.860 bonds (distance) P-C4' energy: -77.749 flat angles C4'-P-C4' energy: -76.673 flat angles P-C4'-P energy: -56.776 tors. eta vs tors. theta energy: -105.342 Dist. restrs. and SS energy: 2.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -1315.797732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.797732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.832489 (E_RNA) where: Base-Base interactions energy: -937.247 where: short stacking energy: -402.081 Base-Backbone interact. energy: -0.534 local terms energy: -381.051672 where: bonds (distance) C4'-P energy: -73.575 bonds (distance) P-C4' energy: -82.526 flat angles C4'-P-C4' energy: -77.944 flat angles P-C4'-P energy: -42.756 tors. eta vs tors. theta energy: -104.250 Dist. restrs. and SS energy: 3.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -1246.919218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.919218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.844972 (E_RNA) where: Base-Base interactions energy: -881.862 where: short stacking energy: -367.991 Base-Backbone interact. energy: -2.009 local terms energy: -363.974208 where: bonds (distance) C4'-P energy: -77.543 bonds (distance) P-C4' energy: -71.879 flat angles C4'-P-C4' energy: -73.768 flat angles P-C4'-P energy: -44.736 tors. eta vs tors. theta energy: -96.049 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -1151.694347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.694347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.112994 (E_RNA) where: Base-Base interactions energy: -793.727 where: short stacking energy: -322.085 Base-Backbone interact. energy: -2.020 local terms energy: -358.365438 where: bonds (distance) C4'-P energy: -60.919 bonds (distance) P-C4' energy: -75.845 flat angles C4'-P-C4' energy: -87.676 flat angles P-C4'-P energy: -48.996 tors. eta vs tors. theta energy: -84.929 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -1105.601051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.601051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.516548 (E_RNA) where: Base-Base interactions energy: -761.573 where: short stacking energy: -330.613 Base-Backbone interact. energy: -1.351 local terms energy: -350.592577 where: bonds (distance) C4'-P energy: -70.990 bonds (distance) P-C4' energy: -68.799 flat angles C4'-P-C4' energy: -77.510 flat angles P-C4'-P energy: -48.410 tors. eta vs tors. theta energy: -84.883 Dist. restrs. and SS energy: 7.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -1153.473712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.473712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.321968 (E_RNA) where: Base-Base interactions energy: -813.160 where: short stacking energy: -333.835 Base-Backbone interact. energy: -0.870 local terms energy: -341.291674 where: bonds (distance) C4'-P energy: -70.543 bonds (distance) P-C4' energy: -70.645 flat angles C4'-P-C4' energy: -70.830 flat angles P-C4'-P energy: -45.140 tors. eta vs tors. theta energy: -84.134 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -1060.980256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.980256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.120465 (E_RNA) where: Base-Base interactions energy: -757.008 where: short stacking energy: -323.661 Base-Backbone interact. energy: -1.131 local terms energy: -305.981543 where: bonds (distance) C4'-P energy: -59.625 bonds (distance) P-C4' energy: -63.947 flat angles C4'-P-C4' energy: -66.280 flat angles P-C4'-P energy: -32.568 tors. eta vs tors. theta energy: -83.561 Dist. restrs. and SS energy: 3.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -968.353948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.353948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.849319 (E_RNA) where: Base-Base interactions energy: -692.565 where: short stacking energy: -273.227 Base-Backbone interact. energy: -1.376 local terms energy: -276.908928 where: bonds (distance) C4'-P energy: -65.948 bonds (distance) P-C4' energy: -46.091 flat angles C4'-P-C4' energy: -71.747 flat angles P-C4'-P energy: -28.937 tors. eta vs tors. theta energy: -64.186 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -941.966516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.966516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.017979 (E_RNA) where: Base-Base interactions energy: -686.979 where: short stacking energy: -278.285 Base-Backbone interact. energy: 4.795 local terms energy: -267.833956 where: bonds (distance) C4'-P energy: -45.689 bonds (distance) P-C4' energy: -61.050 flat angles C4'-P-C4' energy: -62.327 flat angles P-C4'-P energy: -37.967 tors. eta vs tors. theta energy: -60.801 Dist. restrs. and SS energy: 8.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1356.033440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.033440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.042034 (E_RNA) where: Base-Base interactions energy: -966.682 where: short stacking energy: -403.588 Base-Backbone interact. energy: -2.003 local terms energy: -388.357668 where: bonds (distance) C4'-P energy: -66.349 bonds (distance) P-C4' energy: -69.206 flat angles C4'-P-C4' energy: -86.335 flat angles P-C4'-P energy: -56.422 tors. eta vs tors. theta energy: -110.046 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1327.305978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.305978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.415803 (E_RNA) where: Base-Base interactions energy: -932.875 where: short stacking energy: -385.580 Base-Backbone interact. energy: -3.073 local terms energy: -392.468433 where: bonds (distance) C4'-P energy: -78.931 bonds (distance) P-C4' energy: -73.926 flat angles C4'-P-C4' energy: -82.252 flat angles P-C4'-P energy: -50.283 tors. eta vs tors. theta energy: -107.077 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -1273.011246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.011246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.223627 (E_RNA) where: Base-Base interactions energy: -907.185 where: short stacking energy: -362.195 Base-Backbone interact. energy: -0.135 local terms energy: -368.903597 where: bonds (distance) C4'-P energy: -74.735 bonds (distance) P-C4' energy: -57.439 flat angles C4'-P-C4' energy: -77.427 flat angles P-C4'-P energy: -59.064 tors. eta vs tors. theta energy: -100.239 Dist. restrs. and SS energy: 3.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -1252.765131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.765131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.454834 (E_RNA) where: Base-Base interactions energy: -868.680 where: short stacking energy: -376.828 Base-Backbone interact. energy: -1.550 local terms energy: -385.224316 where: bonds (distance) C4'-P energy: -72.687 bonds (distance) P-C4' energy: -76.280 flat angles C4'-P-C4' energy: -76.241 flat angles P-C4'-P energy: -54.457 tors. eta vs tors. theta energy: -105.559 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -1159.022369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.022369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.578473 (E_RNA) where: Base-Base interactions energy: -815.257 where: short stacking energy: -348.348 Base-Backbone interact. energy: 0.497 local terms energy: -345.818816 where: bonds (distance) C4'-P energy: -57.987 bonds (distance) P-C4' energy: -66.021 flat angles C4'-P-C4' energy: -76.331 flat angles P-C4'-P energy: -52.142 tors. eta vs tors. theta energy: -93.338 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -1103.598106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.598106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.245048 (E_RNA) where: Base-Base interactions energy: -763.292 where: short stacking energy: -318.237 Base-Backbone interact. energy: -1.251 local terms energy: -341.701602 where: bonds (distance) C4'-P energy: -58.485 bonds (distance) P-C4' energy: -63.090 flat angles C4'-P-C4' energy: -77.808 flat angles P-C4'-P energy: -55.081 tors. eta vs tors. theta energy: -87.237 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -1112.836491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.836491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.858127 (E_RNA) where: Base-Base interactions energy: -772.061 where: short stacking energy: -319.791 Base-Backbone interact. energy: -1.585 local terms energy: -342.211634 where: bonds (distance) C4'-P energy: -64.642 bonds (distance) P-C4' energy: -62.935 flat angles C4'-P-C4' energy: -68.909 flat angles P-C4'-P energy: -59.437 tors. eta vs tors. theta energy: -86.288 Dist. restrs. and SS energy: 3.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -1031.126556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.126556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.694942 (E_RNA) where: Base-Base interactions energy: -710.104 where: short stacking energy: -291.295 Base-Backbone interact. energy: -1.285 local terms energy: -326.305033 where: bonds (distance) C4'-P energy: -60.538 bonds (distance) P-C4' energy: -71.348 flat angles C4'-P-C4' energy: -73.301 flat angles P-C4'-P energy: -51.943 tors. eta vs tors. theta energy: -69.175 Dist. restrs. and SS energy: 6.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -991.447629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.447629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.869503 (E_RNA) where: Base-Base interactions energy: -711.151 where: short stacking energy: -300.059 Base-Backbone interact. energy: 4.157 local terms energy: -289.875671 where: bonds (distance) C4'-P energy: -49.210 bonds (distance) P-C4' energy: -62.854 flat angles C4'-P-C4' energy: -62.059 flat angles P-C4'-P energy: -47.050 tors. eta vs tors. theta energy: -68.704 Dist. restrs. and SS energy: 5.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -913.335646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.335646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.694492 (E_RNA) where: Base-Base interactions energy: -652.974 where: short stacking energy: -270.160 Base-Backbone interact. energy: -1.370 local terms energy: -270.350861 where: bonds (distance) C4'-P energy: -71.945 bonds (distance) P-C4' energy: -49.643 flat angles C4'-P-C4' energy: -53.804 flat angles P-C4'-P energy: -33.077 tors. eta vs tors. theta energy: -61.883 Dist. restrs. and SS energy: 11.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1365.656530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.656530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.627655 (E_RNA) where: Base-Base interactions energy: -979.022 where: short stacking energy: -395.523 Base-Backbone interact. energy: 1.172 local terms energy: -388.777518 where: bonds (distance) C4'-P energy: -74.217 bonds (distance) P-C4' energy: -71.325 flat angles C4'-P-C4' energy: -82.142 flat angles P-C4'-P energy: -59.273 tors. eta vs tors. theta energy: -101.822 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -1317.676089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.676089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.679637 (E_RNA) where: Base-Base interactions energy: -936.341 where: short stacking energy: -387.685 Base-Backbone interact. energy: -1.448 local terms energy: -381.890544 where: bonds (distance) C4'-P energy: -63.703 bonds (distance) P-C4' energy: -69.675 flat angles C4'-P-C4' energy: -82.870 flat angles P-C4'-P energy: -57.522 tors. eta vs tors. theta energy: -108.120 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -1251.983046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.983046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.557943 (E_RNA) where: Base-Base interactions energy: -898.810 where: short stacking energy: -374.751 Base-Backbone interact. energy: -1.436 local terms energy: -354.311840 where: bonds (distance) C4'-P energy: -70.693 bonds (distance) P-C4' energy: -69.809 flat angles C4'-P-C4' energy: -74.487 flat angles P-C4'-P energy: -51.118 tors. eta vs tors. theta energy: -88.205 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -1216.245508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.245508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.943440 (E_RNA) where: Base-Base interactions energy: -868.636 where: short stacking energy: -335.650 Base-Backbone interact. energy: 0.755 local terms energy: -349.062301 where: bonds (distance) C4'-P energy: -66.728 bonds (distance) P-C4' energy: -78.213 flat angles C4'-P-C4' energy: -75.461 flat angles P-C4'-P energy: -40.966 tors. eta vs tors. theta energy: -87.694 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -1179.968758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.968758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.919525 (E_RNA) where: Base-Base interactions energy: -838.309 where: short stacking energy: -352.836 Base-Backbone interact. energy: -1.733 local terms energy: -340.876993 where: bonds (distance) C4'-P energy: -57.386 bonds (distance) P-C4' energy: -59.857 flat angles C4'-P-C4' energy: -81.156 flat angles P-C4'-P energy: -58.547 tors. eta vs tors. theta energy: -83.930 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -1172.189411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.189411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.947040 (E_RNA) where: Base-Base interactions energy: -809.330 where: short stacking energy: -332.674 Base-Backbone interact. energy: -1.740 local terms energy: -361.876772 where: bonds (distance) C4'-P energy: -60.505 bonds (distance) P-C4' energy: -75.793 flat angles C4'-P-C4' energy: -83.357 flat angles P-C4'-P energy: -44.725 tors. eta vs tors. theta energy: -97.496 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -1089.475395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.475395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.711867 (E_RNA) where: Base-Base interactions energy: -772.439 where: short stacking energy: -301.819 Base-Backbone interact. energy: -1.604 local terms energy: -318.669165 where: bonds (distance) C4'-P energy: -68.378 bonds (distance) P-C4' energy: -55.824 flat angles C4'-P-C4' energy: -72.400 flat angles P-C4'-P energy: -53.717 tors. eta vs tors. theta energy: -68.350 Dist. restrs. and SS energy: 3.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -1064.351345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.351345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.595295 (E_RNA) where: Base-Base interactions energy: -760.054 where: short stacking energy: -321.632 Base-Backbone interact. energy: -0.931 local terms energy: -307.610234 where: bonds (distance) C4'-P energy: -58.847 bonds (distance) P-C4' energy: -63.349 flat angles C4'-P-C4' energy: -69.827 flat angles P-C4'-P energy: -32.338 tors. eta vs tors. theta energy: -83.250 Dist. restrs. and SS energy: 4.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -965.093892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.093892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.437369 (E_RNA) where: Base-Base interactions energy: -668.937 where: short stacking energy: -277.086 Base-Backbone interact. energy: 4.239 local terms energy: -309.739463 where: bonds (distance) C4'-P energy: -71.227 bonds (distance) P-C4' energy: -70.124 flat angles C4'-P-C4' energy: -55.550 flat angles P-C4'-P energy: -49.186 tors. eta vs tors. theta energy: -63.653 Dist. restrs. and SS energy: 9.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -941.779066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.779066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.450488 (E_RNA) where: Base-Base interactions energy: -658.539 where: short stacking energy: -254.241 Base-Backbone interact. energy: -4.039 local terms energy: -284.872506 where: bonds (distance) C4'-P energy: -58.700 bonds (distance) P-C4' energy: -57.846 flat angles C4'-P-C4' energy: -60.166 flat angles P-C4'-P energy: -49.594 tors. eta vs tors. theta energy: -58.567 Dist. restrs. and SS energy: 5.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1358.216332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.216332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.594893 (E_RNA) where: Base-Base interactions energy: -970.590 where: short stacking energy: -385.353 Base-Backbone interact. energy: -1.017 local terms energy: -386.987535 where: bonds (distance) C4'-P energy: -74.355 bonds (distance) P-C4' energy: -75.762 flat angles C4'-P-C4' energy: -89.064 flat angles P-C4'-P energy: -48.870 tors. eta vs tors. theta energy: -98.936 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -1308.242026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.242026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.482964 (E_RNA) where: Base-Base interactions energy: -939.097 where: short stacking energy: -374.925 Base-Backbone interact. energy: -0.696 local terms energy: -370.689979 where: bonds (distance) C4'-P energy: -66.263 bonds (distance) P-C4' energy: -73.090 flat angles C4'-P-C4' energy: -77.568 flat angles P-C4'-P energy: -52.440 tors. eta vs tors. theta energy: -101.330 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -1256.166259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.166259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.304334 (E_RNA) where: Base-Base interactions energy: -878.716 where: short stacking energy: -365.255 Base-Backbone interact. energy: -0.190 local terms energy: -379.398579 where: bonds (distance) C4'-P energy: -68.232 bonds (distance) P-C4' energy: -79.051 flat angles C4'-P-C4' energy: -81.760 flat angles P-C4'-P energy: -52.549 tors. eta vs tors. theta energy: -97.806 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -1231.026950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.026950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.602592 (E_RNA) where: Base-Base interactions energy: -875.173 where: short stacking energy: -361.177 Base-Backbone interact. energy: -1.949 local terms energy: -355.480296 where: bonds (distance) C4'-P energy: -59.699 bonds (distance) P-C4' energy: -68.581 flat angles C4'-P-C4' energy: -84.445 flat angles P-C4'-P energy: -47.389 tors. eta vs tors. theta energy: -95.367 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -1180.772993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.772993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.585256 (E_RNA) where: Base-Base interactions energy: -830.108 where: short stacking energy: -355.084 Base-Backbone interact. energy: -2.498 local terms energy: -350.978942 where: bonds (distance) C4'-P energy: -59.841 bonds (distance) P-C4' energy: -66.056 flat angles C4'-P-C4' energy: -77.536 flat angles P-C4'-P energy: -52.507 tors. eta vs tors. theta energy: -95.039 Dist. restrs. and SS energy: 2.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -1139.010754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.010754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.464403 (E_RNA) where: Base-Base interactions energy: -796.278 where: short stacking energy: -331.295 Base-Backbone interact. energy: -0.699 local terms energy: -345.487750 where: bonds (distance) C4'-P energy: -70.994 bonds (distance) P-C4' energy: -68.350 flat angles C4'-P-C4' energy: -68.789 flat angles P-C4'-P energy: -44.790 tors. eta vs tors. theta energy: -92.565 Dist. restrs. and SS energy: 3.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -1070.823419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.823419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.925748 (E_RNA) where: Base-Base interactions energy: -749.534 where: short stacking energy: -319.153 Base-Backbone interact. energy: -1.039 local terms energy: -326.352117 where: bonds (distance) C4'-P energy: -66.275 bonds (distance) P-C4' energy: -50.317 flat angles C4'-P-C4' energy: -77.242 flat angles P-C4'-P energy: -50.868 tors. eta vs tors. theta energy: -81.650 Dist. restrs. and SS energy: 6.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -1029.402850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.402850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.669668 (E_RNA) where: Base-Base interactions energy: -709.838 where: short stacking energy: -285.787 Base-Backbone interact. energy: -0.441 local terms energy: -320.390856 where: bonds (distance) C4'-P energy: -67.521 bonds (distance) P-C4' energy: -70.221 flat angles C4'-P-C4' energy: -70.743 flat angles P-C4'-P energy: -40.367 tors. eta vs tors. theta energy: -71.538 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -1033.026169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.026169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.135394 (E_RNA) where: Base-Base interactions energy: -724.507 where: short stacking energy: -298.898 Base-Backbone interact. energy: 2.205 local terms energy: -311.833312 where: bonds (distance) C4'-P energy: -59.982 bonds (distance) P-C4' energy: -66.081 flat angles C4'-P-C4' energy: -69.424 flat angles P-C4'-P energy: -41.623 tors. eta vs tors. theta energy: -74.723 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -934.059100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.059100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.645868 (E_RNA) where: Base-Base interactions energy: -670.545 where: short stacking energy: -251.592 Base-Backbone interact. energy: 6.568 local terms energy: -275.669000 where: bonds (distance) C4'-P energy: -53.200 bonds (distance) P-C4' energy: -57.801 flat angles C4'-P-C4' energy: -68.828 flat angles P-C4'-P energy: -44.675 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 5.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -1366.849026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.849026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.702085 (E_RNA) where: Base-Base interactions energy: -959.453 where: short stacking energy: -407.926 Base-Backbone interact. energy: -1.059 local terms energy: -407.190424 where: bonds (distance) C4'-P energy: -73.723 bonds (distance) P-C4' energy: -81.658 flat angles C4'-P-C4' energy: -84.606 flat angles P-C4'-P energy: -58.519 tors. eta vs tors. theta energy: -108.684 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -1325.239511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.239511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.666401 (E_RNA) where: Base-Base interactions energy: -927.972 where: short stacking energy: -374.573 Base-Backbone interact. energy: 0.448 local terms energy: -399.142537 where: bonds (distance) C4'-P energy: -81.308 bonds (distance) P-C4' energy: -78.828 flat angles C4'-P-C4' energy: -80.399 flat angles P-C4'-P energy: -62.337 tors. eta vs tors. theta energy: -96.270 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -1250.046303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.046303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.507266 (E_RNA) where: Base-Base interactions energy: -886.075 where: short stacking energy: -360.483 Base-Backbone interact. energy: 2.352 local terms energy: -368.784174 where: bonds (distance) C4'-P energy: -63.967 bonds (distance) P-C4' energy: -75.950 flat angles C4'-P-C4' energy: -82.417 flat angles P-C4'-P energy: -53.188 tors. eta vs tors. theta energy: -93.262 Dist. restrs. and SS energy: 2.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -1212.408091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.408091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.671850 (E_RNA) where: Base-Base interactions energy: -852.197 where: short stacking energy: -348.363 Base-Backbone interact. energy: 0.545 local terms energy: -363.019814 where: bonds (distance) C4'-P energy: -64.111 bonds (distance) P-C4' energy: -72.307 flat angles C4'-P-C4' energy: -75.663 flat angles P-C4'-P energy: -57.594 tors. eta vs tors. theta energy: -93.344 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -1207.020829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.020829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.670226 (E_RNA) where: Base-Base interactions energy: -841.249 where: short stacking energy: -359.173 Base-Backbone interact. energy: -1.242 local terms energy: -366.178491 where: bonds (distance) C4'-P energy: -69.002 bonds (distance) P-C4' energy: -65.513 flat angles C4'-P-C4' energy: -76.048 flat angles P-C4'-P energy: -60.014 tors. eta vs tors. theta energy: -95.603 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -1100.305775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.305775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.364594 (E_RNA) where: Base-Base interactions energy: -776.527 where: short stacking energy: -304.647 Base-Backbone interact. energy: 1.205 local terms energy: -327.041916 where: bonds (distance) C4'-P energy: -53.815 bonds (distance) P-C4' energy: -58.109 flat angles C4'-P-C4' energy: -80.421 flat angles P-C4'-P energy: -54.917 tors. eta vs tors. theta energy: -79.779 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -1087.471389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.471389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.238969 (E_RNA) where: Base-Base interactions energy: -765.101 where: short stacking energy: -289.598 Base-Backbone interact. energy: -0.291 local terms energy: -322.846484 where: bonds (distance) C4'-P energy: -64.228 bonds (distance) P-C4' energy: -62.456 flat angles C4'-P-C4' energy: -78.658 flat angles P-C4'-P energy: -49.319 tors. eta vs tors. theta energy: -68.186 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -1031.217743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.217743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.906999 (E_RNA) where: Base-Base interactions energy: -728.445 where: short stacking energy: -280.492 Base-Backbone interact. energy: 0.847 local terms energy: -304.308945 where: bonds (distance) C4'-P energy: -60.632 bonds (distance) P-C4' energy: -67.199 flat angles C4'-P-C4' energy: -65.634 flat angles P-C4'-P energy: -42.639 tors. eta vs tors. theta energy: -68.205 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -1019.161457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.161457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.932328 (E_RNA) where: Base-Base interactions energy: -731.794 where: short stacking energy: -287.125 Base-Backbone interact. energy: -1.200 local terms energy: -287.938553 where: bonds (distance) C4'-P energy: -60.186 bonds (distance) P-C4' energy: -59.710 flat angles C4'-P-C4' energy: -64.641 flat angles P-C4'-P energy: -35.420 tors. eta vs tors. theta energy: -67.981 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -968.172420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.172420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.530500 (E_RNA) where: Base-Base interactions energy: -666.810 where: short stacking energy: -264.655 Base-Backbone interact. energy: -0.914 local terms energy: -304.806414 where: bonds (distance) C4'-P energy: -50.743 bonds (distance) P-C4' energy: -57.969 flat angles C4'-P-C4' energy: -71.767 flat angles P-C4'-P energy: -48.993 tors. eta vs tors. theta energy: -75.334 Dist. restrs. and SS energy: 4.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1353.052155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.052155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.737578 (E_RNA) where: Base-Base interactions energy: -959.520 where: short stacking energy: -400.081 Base-Backbone interact. energy: 4.589 local terms energy: -398.807024 where: bonds (distance) C4'-P energy: -79.841 bonds (distance) P-C4' energy: -69.762 flat angles C4'-P-C4' energy: -85.995 flat angles P-C4'-P energy: -55.497 tors. eta vs tors. theta energy: -107.712 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -1346.984667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.984667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.495693 (E_RNA) where: Base-Base interactions energy: -955.535 where: short stacking energy: -405.791 Base-Backbone interact. energy: -2.128 local terms energy: -389.832978 where: bonds (distance) C4'-P energy: -77.130 bonds (distance) P-C4' energy: -75.374 flat angles C4'-P-C4' energy: -86.626 flat angles P-C4'-P energy: -45.990 tors. eta vs tors. theta energy: -104.712 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -1272.238725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.238725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.649230 (E_RNA) where: Base-Base interactions energy: -908.893 where: short stacking energy: -380.555 Base-Backbone interact. energy: -0.362 local terms energy: -365.394425 where: bonds (distance) C4'-P energy: -62.547 bonds (distance) P-C4' energy: -72.052 flat angles C4'-P-C4' energy: -74.303 flat angles P-C4'-P energy: -59.370 tors. eta vs tors. theta energy: -97.122 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -1232.347069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.347069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.441435 (E_RNA) where: Base-Base interactions energy: -867.542 where: short stacking energy: -354.235 Base-Backbone interact. energy: -1.470 local terms energy: -366.428814 where: bonds (distance) C4'-P energy: -59.398 bonds (distance) P-C4' energy: -73.995 flat angles C4'-P-C4' energy: -84.800 flat angles P-C4'-P energy: -48.614 tors. eta vs tors. theta energy: -99.622 Dist. restrs. and SS energy: 3.094 (S_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: 454 Temperature: 1.100000 Total energy: -1169.852144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.852144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.590683 (E_RNA) where: Base-Base interactions energy: -811.632 where: short stacking energy: -352.097 Base-Backbone interact. energy: -0.188 local terms energy: -365.771031 where: bonds (distance) C4'-P energy: -69.998 bonds (distance) P-C4' energy: -61.483 flat angles C4'-P-C4' energy: -78.304 flat angles P-C4'-P energy: -56.059 tors. eta vs tors. theta energy: -99.927 Dist. restrs. and SS energy: 7.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -1152.081489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.081489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.635029 (E_RNA) where: Base-Base interactions energy: -815.927 where: short stacking energy: -332.993 Base-Backbone interact. energy: -2.483 local terms energy: -335.224274 where: bonds (distance) C4'-P energy: -52.652 bonds (distance) P-C4' energy: -70.186 flat angles C4'-P-C4' energy: -69.461 flat angles P-C4'-P energy: -54.859 tors. eta vs tors. theta energy: -88.066 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -1092.996338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.996338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.371410 (E_RNA) where: Base-Base interactions energy: -760.270 where: short stacking energy: -329.100 Base-Backbone interact. energy: -0.874 local terms energy: -334.226890 where: bonds (distance) C4'-P energy: -69.157 bonds (distance) P-C4' energy: -49.927 flat angles C4'-P-C4' energy: -86.031 flat angles P-C4'-P energy: -34.778 tors. eta vs tors. theta energy: -94.334 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -1042.545418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.545418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.304254 (E_RNA) where: Base-Base interactions energy: -723.674 where: short stacking energy: -287.433 Base-Backbone interact. energy: -2.581 local terms energy: -318.049645 where: bonds (distance) C4'-P energy: -63.326 bonds (distance) P-C4' energy: -67.966 flat angles C4'-P-C4' energy: -64.597 flat angles P-C4'-P energy: -50.404 tors. eta vs tors. theta energy: -71.756 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -993.260167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.260167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.843321 (E_RNA) where: Base-Base interactions energy: -716.295 where: short stacking energy: -268.026 Base-Backbone interact. energy: -2.912 local terms energy: -276.636636 where: bonds (distance) C4'-P energy: -46.482 bonds (distance) P-C4' energy: -64.556 flat angles C4'-P-C4' energy: -56.918 flat angles P-C4'-P energy: -48.498 tors. eta vs tors. theta energy: -60.183 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -944.582875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.582875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.298232 (E_RNA) where: Base-Base interactions energy: -685.371 where: short stacking energy: -273.608 Base-Backbone interact. energy: 1.020 local terms energy: -266.947285 where: bonds (distance) C4'-P energy: -60.293 bonds (distance) P-C4' energy: -55.829 flat angles C4'-P-C4' energy: -59.535 flat angles P-C4'-P energy: -36.989 tors. eta vs tors. theta energy: -54.302 Dist. restrs. and SS energy: 6.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1367.534581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.534581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.919867 (E_RNA) where: Base-Base interactions energy: -951.053 where: short stacking energy: -385.233 Base-Backbone interact. energy: -1.299 local terms energy: -416.568323 where: bonds (distance) C4'-P energy: -81.804 bonds (distance) P-C4' energy: -70.960 flat angles C4'-P-C4' energy: -91.247 flat angles P-C4'-P energy: -64.555 tors. eta vs tors. theta energy: -108.002 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1363.362106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.362106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.046218 (E_RNA) where: Base-Base interactions energy: -974.759 where: short stacking energy: -406.149 Base-Backbone interact. energy: -1.773 local terms energy: -387.513686 where: bonds (distance) C4'-P energy: -71.225 bonds (distance) P-C4' energy: -81.575 flat angles C4'-P-C4' energy: -83.008 flat angles P-C4'-P energy: -39.117 tors. eta vs tors. theta energy: -112.589 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -1244.489145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.489145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.622161 (E_RNA) where: Base-Base interactions energy: -884.843 where: short stacking energy: -365.034 Base-Backbone interact. energy: -0.467 local terms energy: -363.312279 where: bonds (distance) C4'-P energy: -71.437 bonds (distance) P-C4' energy: -80.251 flat angles C4'-P-C4' energy: -73.306 flat angles P-C4'-P energy: -45.037 tors. eta vs tors. theta energy: -93.281 Dist. restrs. and SS energy: 4.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -1239.235634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.235634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.106108 (E_RNA) where: Base-Base interactions energy: -871.181 where: short stacking energy: -367.073 Base-Backbone interact. energy: 0.774 local terms energy: -370.699746 where: bonds (distance) C4'-P energy: -75.455 bonds (distance) P-C4' energy: -71.536 flat angles C4'-P-C4' energy: -59.248 flat angles P-C4'-P energy: -55.824 tors. eta vs tors. theta energy: -108.637 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -1160.874281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.874281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.434750 (E_RNA) where: Base-Base interactions energy: -814.179 where: short stacking energy: -336.796 Base-Backbone interact. energy: -2.381 local terms energy: -345.874145 where: bonds (distance) C4'-P energy: -63.471 bonds (distance) P-C4' energy: -75.341 flat angles C4'-P-C4' energy: -76.505 flat angles P-C4'-P energy: -39.247 tors. eta vs tors. theta energy: -91.309 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -1137.978434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.978434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.444256 (E_RNA) where: Base-Base interactions energy: -812.275 where: short stacking energy: -330.312 Base-Backbone interact. energy: -0.709 local terms energy: -326.460819 where: bonds (distance) C4'-P energy: -73.098 bonds (distance) P-C4' energy: -65.662 flat angles C4'-P-C4' energy: -64.755 flat angles P-C4'-P energy: -38.842 tors. eta vs tors. theta energy: -84.104 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -1107.842310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.842310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.196590 (E_RNA) where: Base-Base interactions energy: -778.244 where: short stacking energy: -315.902 Base-Backbone interact. energy: -1.638 local terms energy: -331.314588 where: bonds (distance) C4'-P energy: -53.836 bonds (distance) P-C4' energy: -69.785 flat angles C4'-P-C4' energy: -75.402 flat angles P-C4'-P energy: -50.236 tors. eta vs tors. theta energy: -82.056 Dist. restrs. and SS energy: 3.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -1027.857433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.857433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.955415 (E_RNA) where: Base-Base interactions energy: -725.829 where: short stacking energy: -286.250 Base-Backbone interact. energy: 0.021 local terms energy: -306.147927 where: bonds (distance) C4'-P energy: -46.045 bonds (distance) P-C4' energy: -61.464 flat angles C4'-P-C4' energy: -77.800 flat angles P-C4'-P energy: -45.846 tors. eta vs tors. theta energy: -74.992 Dist. restrs. and SS energy: 4.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -1022.820399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.820399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.478953 (E_RNA) where: Base-Base interactions energy: -739.459 where: short stacking energy: -301.519 Base-Backbone interact. energy: 0.959 local terms energy: -285.978735 where: bonds (distance) C4'-P energy: -57.966 bonds (distance) P-C4' energy: -62.786 flat angles C4'-P-C4' energy: -48.999 flat angles P-C4'-P energy: -45.414 tors. eta vs tors. theta energy: -70.814 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -943.874558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.874558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.465556 (E_RNA) where: Base-Base interactions energy: -670.656 where: short stacking energy: -260.418 Base-Backbone interact. energy: -0.500 local terms energy: -276.309322 where: bonds (distance) C4'-P energy: -52.314 bonds (distance) P-C4' energy: -59.447 flat angles C4'-P-C4' energy: -58.333 flat angles P-C4'-P energy: -45.413 tors. eta vs tors. theta energy: -60.802 Dist. restrs. and SS energy: 3.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1372.502603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.502603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.608993 (E_RNA) where: Base-Base interactions energy: -964.090 where: short stacking energy: -399.664 Base-Backbone interact. energy: -0.766 local terms energy: -408.753693 where: bonds (distance) C4'-P energy: -75.389 bonds (distance) P-C4' energy: -77.768 flat angles C4'-P-C4' energy: -85.181 flat angles P-C4'-P energy: -57.652 tors. eta vs tors. theta energy: -112.764 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -1362.772800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.772800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.382953 (E_RNA) where: Base-Base interactions energy: -961.323 where: short stacking energy: -406.482 Base-Backbone interact. energy: -2.134 local terms energy: -399.926137 where: bonds (distance) C4'-P energy: -70.534 bonds (distance) P-C4' energy: -80.572 flat angles C4'-P-C4' energy: -79.164 flat angles P-C4'-P energy: -56.320 tors. eta vs tors. theta energy: -113.336 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -1275.387976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.387976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.344711 (E_RNA) where: Base-Base interactions energy: -912.488 where: short stacking energy: -381.308 Base-Backbone interact. energy: -2.063 local terms energy: -364.792914 where: bonds (distance) C4'-P energy: -69.374 bonds (distance) P-C4' energy: -61.392 flat angles C4'-P-C4' energy: -81.812 flat angles P-C4'-P energy: -45.403 tors. eta vs tors. theta energy: -106.813 Dist. restrs. and SS energy: 3.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -1221.421174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.421174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.980275 (E_RNA) where: Base-Base interactions energy: -846.311 where: short stacking energy: -351.650 Base-Backbone interact. energy: -0.685 local terms energy: -377.984166 where: bonds (distance) C4'-P energy: -73.552 bonds (distance) P-C4' energy: -70.279 flat angles C4'-P-C4' energy: -80.784 flat angles P-C4'-P energy: -58.672 tors. eta vs tors. theta energy: -94.697 Dist. restrs. and SS energy: 3.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -1180.153624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.153624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.809211 (E_RNA) where: Base-Base interactions energy: -851.644 where: short stacking energy: -335.077 Base-Backbone interact. energy: -0.420 local terms energy: -328.744929 where: bonds (distance) C4'-P energy: -57.279 bonds (distance) P-C4' energy: -70.812 flat angles C4'-P-C4' energy: -75.820 flat angles P-C4'-P energy: -35.596 tors. eta vs tors. theta energy: -89.238 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -1132.745610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.745610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.090222 (E_RNA) where: Base-Base interactions energy: -796.720 where: short stacking energy: -323.530 Base-Backbone interact. energy: 0.977 local terms energy: -338.347282 where: bonds (distance) C4'-P energy: -61.724 bonds (distance) P-C4' energy: -67.854 flat angles C4'-P-C4' energy: -77.247 flat angles P-C4'-P energy: -41.320 tors. eta vs tors. theta energy: -90.202 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -1132.199589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.199589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.875322 (E_RNA) where: Base-Base interactions energy: -787.051 where: short stacking energy: -317.396 Base-Backbone interact. energy: -0.947 local terms energy: -345.877493 where: bonds (distance) C4'-P energy: -64.760 bonds (distance) P-C4' energy: -64.698 flat angles C4'-P-C4' energy: -76.446 flat angles P-C4'-P energy: -47.228 tors. eta vs tors. theta energy: -92.746 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -1012.187467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.187467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.473593 (E_RNA) where: Base-Base interactions energy: -721.720 where: short stacking energy: -278.552 Base-Backbone interact. energy: -1.649 local terms energy: -301.104268 where: bonds (distance) C4'-P energy: -67.227 bonds (distance) P-C4' energy: -56.029 flat angles C4'-P-C4' energy: -67.679 flat angles P-C4'-P energy: -45.143 tors. eta vs tors. theta energy: -65.027 Dist. restrs. and SS energy: 12.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -964.798355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.798355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.199354 (E_RNA) where: Base-Base interactions energy: -675.538 where: short stacking energy: -284.805 Base-Backbone interact. energy: -0.431 local terms energy: -296.230870 where: bonds (distance) C4'-P energy: -62.626 bonds (distance) P-C4' energy: -64.764 flat angles C4'-P-C4' energy: -62.363 flat angles P-C4'-P energy: -34.604 tors. eta vs tors. theta energy: -71.873 Dist. restrs. and SS energy: 7.401 (S_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: 456 Temperature: 1.350000 Total energy: -990.598378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.598378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.377683 (E_RNA) where: Base-Base interactions energy: -732.187 where: short stacking energy: -306.939 Base-Backbone interact. energy: 3.356 local terms energy: -265.546584 where: bonds (distance) C4'-P energy: -38.881 bonds (distance) P-C4' energy: -40.238 flat angles C4'-P-C4' energy: -77.768 flat angles P-C4'-P energy: -43.764 tors. eta vs tors. theta energy: -64.895 Dist. restrs. and SS energy: 3.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1368.929864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.929864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.017353 (E_RNA) where: Base-Base interactions energy: -979.190 where: short stacking energy: -400.640 Base-Backbone interact. energy: -2.909 local terms energy: -387.917990 where: bonds (distance) C4'-P energy: -72.919 bonds (distance) P-C4' energy: -68.401 flat angles C4'-P-C4' energy: -83.950 flat angles P-C4'-P energy: -49.087 tors. eta vs tors. theta energy: -113.562 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -1359.601850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.601850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.173921 (E_RNA) where: Base-Base interactions energy: -949.201 where: short stacking energy: -390.715 Base-Backbone interact. energy: -0.127 local terms energy: -410.846245 where: bonds (distance) C4'-P energy: -73.515 bonds (distance) P-C4' energy: -80.616 flat angles C4'-P-C4' energy: -90.290 flat angles P-C4'-P energy: -58.923 tors. eta vs tors. theta energy: -107.501 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -1278.728148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.728148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.238779 (E_RNA) where: Base-Base interactions energy: -898.098 where: short stacking energy: -363.980 Base-Backbone interact. energy: -1.712 local terms energy: -382.428960 where: bonds (distance) C4'-P energy: -64.650 bonds (distance) P-C4' energy: -71.182 flat angles C4'-P-C4' energy: -87.687 flat angles P-C4'-P energy: -56.333 tors. eta vs tors. theta energy: -102.578 Dist. restrs. and SS energy: 3.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -1193.110673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.110673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.233720 (E_RNA) where: Base-Base interactions energy: -831.588 where: short stacking energy: -338.561 Base-Backbone interact. energy: -1.784 local terms energy: -364.861528 where: bonds (distance) C4'-P energy: -64.632 bonds (distance) P-C4' energy: -69.721 flat angles C4'-P-C4' energy: -84.646 flat angles P-C4'-P energy: -54.327 tors. eta vs tors. theta energy: -91.536 Dist. restrs. and SS energy: 5.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -1218.303748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.303748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.779835 (E_RNA) where: Base-Base interactions energy: -856.063 where: short stacking energy: -347.023 Base-Backbone interact. energy: -0.797 local terms energy: -366.919219 where: bonds (distance) C4'-P energy: -71.878 bonds (distance) P-C4' energy: -68.009 flat angles C4'-P-C4' energy: -81.400 flat angles P-C4'-P energy: -48.141 tors. eta vs tors. theta energy: -97.491 Dist. restrs. and SS energy: 5.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -1105.925042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.925042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.889008 (E_RNA) where: Base-Base interactions energy: -785.045 where: short stacking energy: -316.086 Base-Backbone interact. energy: 0.173 local terms energy: -323.016487 where: bonds (distance) C4'-P energy: -53.523 bonds (distance) P-C4' energy: -66.748 flat angles C4'-P-C4' energy: -76.778 flat angles P-C4'-P energy: -43.417 tors. eta vs tors. theta energy: -82.550 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -1086.197783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.197783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.188957 (E_RNA) where: Base-Base interactions energy: -762.272 where: short stacking energy: -313.113 Base-Backbone interact. energy: 3.980 local terms energy: -329.896034 where: bonds (distance) C4'-P energy: -57.345 bonds (distance) P-C4' energy: -65.841 flat angles C4'-P-C4' energy: -69.810 flat angles P-C4'-P energy: -55.692 tors. eta vs tors. theta energy: -81.209 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -1055.406137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.406137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.182139 (E_RNA) where: Base-Base interactions energy: -757.767 where: short stacking energy: -307.482 Base-Backbone interact. energy: -1.434 local terms energy: -297.981752 where: bonds (distance) C4'-P energy: -55.930 bonds (distance) P-C4' energy: -62.495 flat angles C4'-P-C4' energy: -61.840 flat angles P-C4'-P energy: -43.433 tors. eta vs tors. theta energy: -74.284 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -966.279663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.279663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.637212 (E_RNA) where: Base-Base interactions energy: -676.787 where: short stacking energy: -274.113 Base-Backbone interact. energy: -0.131 local terms energy: -296.719678 where: bonds (distance) C4'-P energy: -54.301 bonds (distance) P-C4' energy: -61.242 flat angles C4'-P-C4' energy: -68.528 flat angles P-C4'-P energy: -42.740 tors. eta vs tors. theta energy: -69.910 Dist. restrs. and SS energy: 7.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -969.092902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.092902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.197307 (E_RNA) where: Base-Base interactions energy: -679.755 where: short stacking energy: -265.498 Base-Backbone interact. energy: -1.319 local terms energy: -291.123074 where: bonds (distance) C4'-P energy: -71.576 bonds (distance) P-C4' energy: -56.644 flat angles C4'-P-C4' energy: -64.606 flat angles P-C4'-P energy: -36.430 tors. eta vs tors. theta energy: -61.867 Dist. restrs. and SS energy: 3.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1356.320009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.320009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.884716 (E_RNA) where: Base-Base interactions energy: -971.510 where: short stacking energy: -395.870 Base-Backbone interact. energy: 1.834 local terms energy: -387.208540 where: bonds (distance) C4'-P energy: -70.997 bonds (distance) P-C4' energy: -66.685 flat angles C4'-P-C4' energy: -80.199 flat angles P-C4'-P energy: -55.990 tors. eta vs tors. theta energy: -113.339 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -1358.007269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.007269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.567978 (E_RNA) where: Base-Base interactions energy: -962.965 where: short stacking energy: -390.332 Base-Backbone interact. energy: -1.702 local terms energy: -393.901328 where: bonds (distance) C4'-P energy: -69.098 bonds (distance) P-C4' energy: -80.185 flat angles C4'-P-C4' energy: -89.972 flat angles P-C4'-P energy: -50.684 tors. eta vs tors. theta energy: -103.962 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -1283.626669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.626669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.186731 (E_RNA) where: Base-Base interactions energy: -907.777 where: short stacking energy: -386.490 Base-Backbone interact. energy: 0.928 local terms energy: -380.337657 where: bonds (distance) C4'-P energy: -73.802 bonds (distance) P-C4' energy: -73.042 flat angles C4'-P-C4' energy: -78.388 flat angles P-C4'-P energy: -56.012 tors. eta vs tors. theta energy: -99.093 Dist. restrs. and SS energy: 3.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -1199.514330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.514330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.449327 (E_RNA) where: Base-Base interactions energy: -847.943 where: short stacking energy: -361.213 Base-Backbone interact. energy: 0.175 local terms energy: -353.680362 where: bonds (distance) C4'-P energy: -71.873 bonds (distance) P-C4' energy: -68.536 flat angles C4'-P-C4' energy: -72.782 flat angles P-C4'-P energy: -47.773 tors. eta vs tors. theta energy: -92.717 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -1234.806523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.806523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.047506 (E_RNA) where: Base-Base interactions energy: -876.304 where: short stacking energy: -358.067 Base-Backbone interact. energy: -1.671 local terms energy: -358.071893 where: bonds (distance) C4'-P energy: -66.993 bonds (distance) P-C4' energy: -63.895 flat angles C4'-P-C4' energy: -77.202 flat angles P-C4'-P energy: -49.130 tors. eta vs tors. theta energy: -100.852 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -1147.119570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.119570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.888005 (E_RNA) where: Base-Base interactions energy: -801.581 where: short stacking energy: -333.058 Base-Backbone interact. energy: -0.597 local terms energy: -345.709438 where: bonds (distance) C4'-P energy: -68.262 bonds (distance) P-C4' energy: -59.887 flat angles C4'-P-C4' energy: -74.763 flat angles P-C4'-P energy: -52.539 tors. eta vs tors. theta energy: -90.259 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -1109.094276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.094276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.772505 (E_RNA) where: Base-Base interactions energy: -780.247 where: short stacking energy: -322.521 Base-Backbone interact. energy: 0.467 local terms energy: -330.993158 where: bonds (distance) C4'-P energy: -67.607 bonds (distance) P-C4' energy: -60.297 flat angles C4'-P-C4' energy: -73.578 flat angles P-C4'-P energy: -48.620 tors. eta vs tors. theta energy: -80.891 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -1032.200612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.200612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.174285 (E_RNA) where: Base-Base interactions energy: -742.460 where: short stacking energy: -294.230 Base-Backbone interact. energy: 0.055 local terms energy: -294.769284 where: bonds (distance) C4'-P energy: -58.009 bonds (distance) P-C4' energy: -48.755 flat angles C4'-P-C4' energy: -71.138 flat angles P-C4'-P energy: -48.560 tors. eta vs tors. theta energy: -68.308 Dist. restrs. and SS energy: 4.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -1020.793643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.793643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.003340 (E_RNA) where: Base-Base interactions energy: -726.084 where: short stacking energy: -294.577 Base-Backbone interact. energy: -2.304 local terms energy: -295.614921 where: bonds (distance) C4'-P energy: -64.494 bonds (distance) P-C4' energy: -50.295 flat angles C4'-P-C4' energy: -63.859 flat angles P-C4'-P energy: -45.311 tors. eta vs tors. theta energy: -71.655 Dist. restrs. and SS energy: 3.210 (S_DIST_RNA) chem. 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: -940.956449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.956449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.902353 (E_RNA) where: Base-Base interactions energy: -649.346 where: short stacking energy: -258.129 Base-Backbone interact. energy: -3.667 local terms energy: -290.888993 where: bonds (distance) C4'-P energy: -62.286 bonds (distance) P-C4' energy: -49.262 flat angles C4'-P-C4' energy: -73.321 flat angles P-C4'-P energy: -44.773 tors. eta vs tors. theta energy: -61.247 Dist. restrs. and SS energy: 2.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1358.003437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.003437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.074728 (E_RNA) where: Base-Base interactions energy: -954.526 where: short stacking energy: -393.416 Base-Backbone interact. energy: 0.550 local terms energy: -405.098657 where: bonds (distance) C4'-P energy: -69.219 bonds (distance) P-C4' energy: -79.919 flat angles C4'-P-C4' energy: -85.256 flat angles P-C4'-P energy: -61.512 tors. eta vs tors. theta energy: -109.192 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -1340.035165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.035165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.570458 (E_RNA) where: Base-Base interactions energy: -943.405 where: short stacking energy: -399.800 Base-Backbone interact. energy: -2.252 local terms energy: -394.913858 where: bonds (distance) C4'-P energy: -79.739 bonds (distance) P-C4' energy: -71.303 flat angles C4'-P-C4' energy: -87.164 flat angles P-C4'-P energy: -48.882 tors. eta vs tors. theta energy: -107.826 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -1250.797168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.797168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.097527 (E_RNA) where: Base-Base interactions energy: -897.606 where: short stacking energy: -371.262 Base-Backbone interact. energy: -0.863 local terms energy: -356.628302 where: bonds (distance) C4'-P energy: -60.548 bonds (distance) P-C4' energy: -69.022 flat angles C4'-P-C4' energy: -78.028 flat angles P-C4'-P energy: -48.856 tors. eta vs tors. theta energy: -100.175 Dist. restrs. and SS energy: 4.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -1272.609551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.609551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.500055 (E_RNA) where: Base-Base interactions energy: -898.514 where: short stacking energy: -366.375 Base-Backbone interact. energy: -0.130 local terms energy: -375.856186 where: bonds (distance) C4'-P energy: -62.150 bonds (distance) P-C4' energy: -73.353 flat angles C4'-P-C4' energy: -76.765 flat angles P-C4'-P energy: -52.766 tors. eta vs tors. theta energy: -110.822 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -1159.082219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.082219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.184429 (E_RNA) where: Base-Base interactions energy: -821.056 where: short stacking energy: -347.944 Base-Backbone interact. energy: -1.473 local terms energy: -339.655649 where: bonds (distance) C4'-P energy: -59.832 bonds (distance) P-C4' energy: -72.157 flat angles C4'-P-C4' energy: -73.329 flat angles P-C4'-P energy: -53.004 tors. eta vs tors. theta energy: -81.333 Dist. restrs. and SS energy: 3.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -1147.695105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.695105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.573109 (E_RNA) where: Base-Base interactions energy: -800.941 where: short stacking energy: -333.602 Base-Backbone interact. energy: -1.047 local terms energy: -347.585046 where: bonds (distance) C4'-P energy: -69.046 bonds (distance) P-C4' energy: -69.039 flat angles C4'-P-C4' energy: -71.443 flat angles P-C4'-P energy: -52.413 tors. eta vs tors. theta energy: -85.644 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -1092.919977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.919977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.522208 (E_RNA) where: Base-Base interactions energy: -768.602 where: short stacking energy: -313.644 Base-Backbone interact. energy: 5.415 local terms energy: -332.335430 where: bonds (distance) C4'-P energy: -67.515 bonds (distance) P-C4' energy: -67.672 flat angles C4'-P-C4' energy: -74.313 flat angles P-C4'-P energy: -42.175 tors. eta vs tors. theta energy: -80.660 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -1037.847208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.847208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.033292 (E_RNA) where: Base-Base interactions energy: -737.939 where: short stacking energy: -282.301 Base-Backbone interact. energy: 0.072 local terms energy: -303.167177 where: bonds (distance) C4'-P energy: -62.095 bonds (distance) P-C4' energy: -68.868 flat angles C4'-P-C4' energy: -68.657 flat angles P-C4'-P energy: -33.668 tors. eta vs tors. theta energy: -69.879 Dist. restrs. and SS energy: 3.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -1036.803055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.803055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.532890 (E_RNA) where: Base-Base interactions energy: -733.362 where: short stacking energy: -286.544 Base-Backbone interact. energy: 1.926 local terms energy: -309.097732 where: bonds (distance) C4'-P energy: -69.843 bonds (distance) P-C4' energy: -53.378 flat angles C4'-P-C4' energy: -75.075 flat angles P-C4'-P energy: -46.579 tors. eta vs tors. theta energy: -64.223 Dist. restrs. and SS energy: 3.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -925.243365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.243365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.954284 (E_RNA) where: Base-Base interactions energy: -668.554 where: short stacking energy: -275.803 Base-Backbone interact. energy: -2.220 local terms energy: -260.180402 where: bonds (distance) C4'-P energy: -42.112 bonds (distance) P-C4' energy: -66.286 flat angles C4'-P-C4' energy: -64.226 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -59.700 Dist. restrs. and SS energy: 5.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1378.539810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.539810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.311742 (E_RNA) where: Base-Base interactions energy: -981.256 where: short stacking energy: -401.158 Base-Backbone interact. energy: -3.395 local terms energy: -394.660010 where: bonds (distance) C4'-P energy: -76.683 bonds (distance) P-C4' energy: -76.121 flat angles C4'-P-C4' energy: -78.026 flat angles P-C4'-P energy: -51.566 tors. eta vs tors. theta energy: -112.264 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -1325.859531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.859531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.449465 (E_RNA) where: Base-Base interactions energy: -931.327 where: short stacking energy: -394.710 Base-Backbone interact. energy: -1.885 local terms energy: -394.236981 where: bonds (distance) C4'-P energy: -72.254 bonds (distance) P-C4' energy: -76.446 flat angles C4'-P-C4' energy: -75.950 flat angles P-C4'-P energy: -62.794 tors. eta vs tors. theta energy: -106.792 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -1299.558431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.558431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.118377 (E_RNA) where: Base-Base interactions energy: -912.755 where: short stacking energy: -394.675 Base-Backbone interact. energy: -1.153 local terms energy: -387.209727 where: bonds (distance) C4'-P energy: -77.691 bonds (distance) P-C4' energy: -78.965 flat angles C4'-P-C4' energy: -71.440 flat angles P-C4'-P energy: -48.236 tors. eta vs tors. theta energy: -110.878 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -1231.392184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.392184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.579440 (E_RNA) where: Base-Base interactions energy: -867.444 where: short stacking energy: -353.860 Base-Backbone interact. energy: -0.958 local terms energy: -365.177991 where: bonds (distance) C4'-P energy: -71.537 bonds (distance) P-C4' energy: -73.804 flat angles C4'-P-C4' energy: -82.493 flat angles P-C4'-P energy: -40.983 tors. eta vs tors. theta energy: -96.360 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -1199.356110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.356110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.416348 (E_RNA) where: Base-Base interactions energy: -838.330 where: short stacking energy: -318.365 Base-Backbone interact. energy: -1.415 local terms energy: -364.670486 where: bonds (distance) C4'-P energy: -76.201 bonds (distance) P-C4' energy: -72.765 flat angles C4'-P-C4' energy: -78.363 flat angles P-C4'-P energy: -55.506 tors. eta vs tors. theta energy: -81.836 Dist. restrs. and SS energy: 5.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -1138.778783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.778783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.129232 (E_RNA) where: Base-Base interactions energy: -798.753 where: short stacking energy: -323.787 Base-Backbone interact. energy: -0.464 local terms energy: -341.912495 where: bonds (distance) C4'-P energy: -69.531 bonds (distance) P-C4' energy: -73.585 flat angles C4'-P-C4' energy: -66.693 flat angles P-C4'-P energy: -50.719 tors. eta vs tors. theta energy: -81.384 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -1083.236484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.236484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.937339 (E_RNA) where: Base-Base interactions energy: -764.804 where: short stacking energy: -314.871 Base-Backbone interact. energy: -1.619 local terms energy: -319.514320 where: bonds (distance) C4'-P energy: -71.061 bonds (distance) P-C4' energy: -59.921 flat angles C4'-P-C4' energy: -71.793 flat angles P-C4'-P energy: -40.123 tors. eta vs tors. theta energy: -76.616 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -1047.103921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.103921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.701776 (E_RNA) where: Base-Base interactions energy: -721.879 where: short stacking energy: -278.057 Base-Backbone interact. energy: -1.107 local terms energy: -327.715945 where: bonds (distance) C4'-P energy: -69.914 bonds (distance) P-C4' energy: -62.509 flat angles C4'-P-C4' energy: -76.028 flat angles P-C4'-P energy: -49.245 tors. eta vs tors. theta energy: -70.020 Dist. restrs. and SS energy: 3.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -1045.872471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.872471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.555357 (E_RNA) where: Base-Base interactions energy: -749.185 where: short stacking energy: -298.625 Base-Backbone interact. energy: -2.025 local terms energy: -301.345127 where: bonds (distance) C4'-P energy: -48.971 bonds (distance) P-C4' energy: -68.170 flat angles C4'-P-C4' energy: -71.929 flat angles P-C4'-P energy: -38.093 tors. eta vs tors. theta energy: -74.182 Dist. restrs. and SS energy: 6.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -958.216757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.216757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.921485 (E_RNA) where: Base-Base interactions energy: -699.276 where: short stacking energy: -270.460 Base-Backbone interact. energy: -0.220 local terms energy: -267.425381 where: bonds (distance) C4'-P energy: -53.351 bonds (distance) P-C4' energy: -55.163 flat angles C4'-P-C4' energy: -61.310 flat angles P-C4'-P energy: -30.127 tors. eta vs tors. theta energy: -67.474 Dist. restrs. and SS energy: 8.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1373.361924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.361924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.334349 (E_RNA) where: Base-Base interactions energy: -976.102 where: short stacking energy: -407.785 Base-Backbone interact. energy: -1.885 local terms energy: -396.347426 where: bonds (distance) C4'-P energy: -67.944 bonds (distance) P-C4' energy: -82.405 flat angles C4'-P-C4' energy: -87.019 flat angles P-C4'-P energy: -47.595 tors. eta vs tors. theta energy: -111.384 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -1325.051772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.051772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.726389 (E_RNA) where: Base-Base interactions energy: -959.774 where: short stacking energy: -385.708 Base-Backbone interact. energy: -0.698 local terms energy: -366.254819 where: bonds (distance) C4'-P energy: -63.248 bonds (distance) P-C4' energy: -77.266 flat angles C4'-P-C4' energy: -68.511 flat angles P-C4'-P energy: -43.501 tors. eta vs tors. theta energy: -113.729 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -1296.420762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.420762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.387730 (E_RNA) where: Base-Base interactions energy: -907.619 where: short stacking energy: -395.563 Base-Backbone interact. energy: -1.793 local terms energy: -389.975723 where: bonds (distance) C4'-P energy: -74.654 bonds (distance) P-C4' energy: -77.427 flat angles C4'-P-C4' energy: -82.765 flat angles P-C4'-P energy: -44.902 tors. eta vs tors. theta energy: -110.227 Dist. restrs. and SS energy: 2.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -1239.012814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.012814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.878510 (E_RNA) where: Base-Base interactions energy: -871.949 where: short stacking energy: -372.380 Base-Backbone interact. energy: 0.397 local terms energy: -370.325653 where: bonds (distance) C4'-P energy: -69.007 bonds (distance) P-C4' energy: -65.762 flat angles C4'-P-C4' energy: -80.486 flat angles P-C4'-P energy: -56.245 tors. eta vs tors. theta energy: -98.825 Dist. restrs. and SS energy: 2.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -1189.822874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.822874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.713830 (E_RNA) where: Base-Base interactions energy: -831.996 where: short stacking energy: -345.899 Base-Backbone interact. energy: -3.188 local terms energy: -359.529167 where: bonds (distance) C4'-P energy: -67.875 bonds (distance) P-C4' energy: -66.473 flat angles C4'-P-C4' energy: -74.476 flat angles P-C4'-P energy: -61.692 tors. eta vs tors. theta energy: -89.014 Dist. restrs. and SS energy: 4.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -1153.793793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.793793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.720482 (E_RNA) where: Base-Base interactions energy: -818.326 where: short stacking energy: -341.850 Base-Backbone interact. energy: -0.774 local terms energy: -339.620637 where: bonds (distance) C4'-P energy: -48.917 bonds (distance) P-C4' energy: -73.098 flat angles C4'-P-C4' energy: -80.737 flat angles P-C4'-P energy: -45.876 tors. eta vs tors. theta energy: -90.993 Dist. restrs. and SS energy: 4.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -1072.673423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.673423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.796306 (E_RNA) where: Base-Base interactions energy: -775.173 where: short stacking energy: -307.929 Base-Backbone interact. energy: -1.164 local terms energy: -302.459333 where: bonds (distance) C4'-P energy: -62.948 bonds (distance) P-C4' energy: -50.806 flat angles C4'-P-C4' energy: -65.572 flat angles P-C4'-P energy: -42.507 tors. eta vs tors. theta energy: -80.626 Dist. restrs. and SS energy: 6.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -1026.911367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.911367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.326317 (E_RNA) where: Base-Base interactions energy: -731.140 where: short stacking energy: -305.627 Base-Backbone interact. energy: -1.409 local terms energy: -295.776997 where: bonds (distance) C4'-P energy: -55.784 bonds (distance) P-C4' energy: -60.873 flat angles C4'-P-C4' energy: -69.732 flat angles P-C4'-P energy: -43.468 tors. eta vs tors. theta energy: -65.921 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -1030.425186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.425186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.224134 (E_RNA) where: Base-Base interactions energy: -731.600 where: short stacking energy: -304.348 Base-Backbone interact. energy: -0.476 local terms energy: -300.148124 where: bonds (distance) C4'-P energy: -54.077 bonds (distance) P-C4' energy: -62.782 flat angles C4'-P-C4' energy: -56.599 flat angles P-C4'-P energy: -41.588 tors. eta vs tors. theta energy: -85.102 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -912.856509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.856509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.948733 (E_RNA) where: Base-Base interactions energy: -632.394 where: short stacking energy: -239.664 Base-Backbone interact. energy: 0.054 local terms energy: -287.609082 where: bonds (distance) C4'-P energy: -61.017 bonds (distance) P-C4' energy: -72.732 flat angles C4'-P-C4' energy: -64.124 flat angles P-C4'-P energy: -33.125 tors. eta vs tors. theta energy: -56.611 Dist. restrs. and SS energy: 7.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -1368.555309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.555309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.378371 (E_RNA) where: Base-Base interactions energy: -949.977 where: short stacking energy: -384.406 Base-Backbone interact. energy: -1.578 local terms energy: -417.823344 where: bonds (distance) C4'-P energy: -72.054 bonds (distance) P-C4' energy: -86.461 flat angles C4'-P-C4' energy: -89.293 flat angles P-C4'-P energy: -63.811 tors. eta vs tors. theta energy: -106.205 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -1325.092840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.092840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.595404 (E_RNA) where: Base-Base interactions energy: -946.842 where: short stacking energy: -389.067 Base-Backbone interact. energy: -0.523 local terms energy: -379.229448 where: bonds (distance) C4'-P energy: -74.172 bonds (distance) P-C4' energy: -70.436 flat angles C4'-P-C4' energy: -78.609 flat angles P-C4'-P energy: -51.709 tors. eta vs tors. theta energy: -104.304 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -1297.966484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.966484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.743672 (E_RNA) where: Base-Base interactions energy: -900.994 where: short stacking energy: -370.127 Base-Backbone interact. energy: -1.267 local terms energy: -396.482678 where: bonds (distance) C4'-P energy: -77.229 bonds (distance) P-C4' energy: -80.741 flat angles C4'-P-C4' energy: -90.056 flat angles P-C4'-P energy: -46.127 tors. eta vs tors. theta energy: -102.330 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -1239.937913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.937913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.831421 (E_RNA) where: Base-Base interactions energy: -869.603 where: short stacking energy: -359.237 Base-Backbone interact. energy: -1.499 local terms energy: -371.729804 where: bonds (distance) C4'-P energy: -68.566 bonds (distance) P-C4' energy: -74.227 flat angles C4'-P-C4' energy: -81.790 flat angles P-C4'-P energy: -56.570 tors. eta vs tors. theta energy: -90.576 Dist. restrs. and SS energy: 2.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -1222.466549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.466549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.303312 (E_RNA) where: Base-Base interactions energy: -855.492 where: short stacking energy: -358.470 Base-Backbone interact. energy: -0.688 local terms energy: -370.123632 where: bonds (distance) C4'-P energy: -70.221 bonds (distance) P-C4' energy: -71.372 flat angles C4'-P-C4' energy: -83.156 flat angles P-C4'-P energy: -46.892 tors. eta vs tors. theta energy: -98.482 Dist. restrs. and SS energy: 3.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -1154.869857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.869857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.450240 (E_RNA) where: Base-Base interactions energy: -820.793 where: short stacking energy: -333.292 Base-Backbone interact. energy: -0.617 local terms energy: -336.040365 where: bonds (distance) C4'-P energy: -55.339 bonds (distance) P-C4' energy: -63.886 flat angles C4'-P-C4' energy: -73.609 flat angles P-C4'-P energy: -54.898 tors. eta vs tors. theta energy: -88.308 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -1085.795552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.795552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.518328 (E_RNA) where: Base-Base interactions energy: -759.339 where: short stacking energy: -306.755 Base-Backbone interact. energy: 2.156 local terms energy: -335.335247 where: bonds (distance) C4'-P energy: -65.678 bonds (distance) P-C4' energy: -64.190 flat angles C4'-P-C4' energy: -78.646 flat angles P-C4'-P energy: -45.362 tors. eta vs tors. theta energy: -81.458 Dist. restrs. and SS energy: 6.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -1058.984582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.984582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.787461 (E_RNA) where: Base-Base interactions energy: -771.640 where: short stacking energy: -313.414 Base-Backbone interact. energy: -1.174 local terms energy: -287.973675 where: bonds (distance) C4'-P energy: -47.850 bonds (distance) P-C4' energy: -59.008 flat angles C4'-P-C4' energy: -62.673 flat angles P-C4'-P energy: -37.997 tors. eta vs tors. theta energy: -80.446 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -966.847723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.847723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.755898 (E_RNA) where: Base-Base interactions energy: -678.970 where: short stacking energy: -289.037 Base-Backbone interact. energy: -0.831 local terms energy: -294.955286 where: bonds (distance) C4'-P energy: -67.174 bonds (distance) P-C4' energy: -57.978 flat angles C4'-P-C4' energy: -65.690 flat angles P-C4'-P energy: -47.800 tors. eta vs tors. theta energy: -56.313 Dist. restrs. and SS energy: 7.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -956.580384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.580384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.691430 (E_RNA) where: Base-Base interactions energy: -680.990 where: short stacking energy: -263.394 Base-Backbone interact. energy: 3.669 local terms energy: -282.370066 where: bonds (distance) C4'-P energy: -45.629 bonds (distance) P-C4' energy: -69.420 flat angles C4'-P-C4' energy: -59.794 flat angles P-C4'-P energy: -44.103 tors. eta vs tors. theta energy: -63.423 Dist. restrs. and SS energy: 3.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1369.969094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.969094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.609195 (E_RNA) where: Base-Base interactions energy: -959.681 where: short stacking energy: -397.293 Base-Backbone interact. energy: -2.202 local terms energy: -408.726896 where: bonds (distance) C4'-P energy: -75.568 bonds (distance) P-C4' energy: -79.408 flat angles C4'-P-C4' energy: -91.917 flat angles P-C4'-P energy: -59.820 tors. eta vs tors. theta energy: -102.015 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -1317.930026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.930026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.695400 (E_RNA) where: Base-Base interactions energy: -941.224 where: short stacking energy: -396.694 Base-Backbone interact. energy: -1.380 local terms energy: -376.091150 where: bonds (distance) C4'-P energy: -60.120 bonds (distance) P-C4' energy: -64.090 flat angles C4'-P-C4' energy: -89.239 flat angles P-C4'-P energy: -59.310 tors. eta vs tors. theta energy: -103.332 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -1348.529309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.529309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.679538 (E_RNA) where: Base-Base interactions energy: -951.582 where: short stacking energy: -383.137 Base-Backbone interact. energy: 0.483 local terms energy: -398.580550 where: bonds (distance) C4'-P energy: -71.199 bonds (distance) P-C4' energy: -68.819 flat angles C4'-P-C4' energy: -90.485 flat angles P-C4'-P energy: -57.725 tors. eta vs tors. theta energy: -110.353 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -1251.730460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.730460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.704655 (E_RNA) where: Base-Base interactions energy: -890.146 where: short stacking energy: -380.682 Base-Backbone interact. energy: 1.358 local terms energy: -370.916003 where: bonds (distance) C4'-P energy: -71.537 bonds (distance) P-C4' energy: -64.227 flat angles C4'-P-C4' energy: -82.732 flat angles P-C4'-P energy: -46.152 tors. eta vs tors. theta energy: -106.268 Dist. restrs. and SS energy: 7.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -1184.501892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.501892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.654348 (E_RNA) where: Base-Base interactions energy: -836.616 where: short stacking energy: -345.676 Base-Backbone interact. energy: 0.506 local terms energy: -350.544021 where: bonds (distance) C4'-P energy: -55.241 bonds (distance) P-C4' energy: -74.135 flat angles C4'-P-C4' energy: -84.049 flat angles P-C4'-P energy: -48.920 tors. eta vs tors. theta energy: -88.199 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -1127.652436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.652436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.805098 (E_RNA) where: Base-Base interactions energy: -809.558 where: short stacking energy: -317.525 Base-Backbone interact. energy: -2.170 local terms energy: -317.077242 where: bonds (distance) C4'-P energy: -60.054 bonds (distance) P-C4' energy: -71.645 flat angles C4'-P-C4' energy: -64.259 flat angles P-C4'-P energy: -40.868 tors. eta vs tors. theta energy: -80.251 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -1147.575651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.575651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.327759 (E_RNA) where: Base-Base interactions energy: -817.625 where: short stacking energy: -322.091 Base-Backbone interact. energy: -1.648 local terms energy: -329.054576 where: bonds (distance) C4'-P energy: -60.017 bonds (distance) P-C4' energy: -64.196 flat angles C4'-P-C4' energy: -65.074 flat angles P-C4'-P energy: -48.565 tors. eta vs tors. theta energy: -91.203 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -1066.681480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.681480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.115721 (E_RNA) where: Base-Base interactions energy: -756.591 where: short stacking energy: -291.415 Base-Backbone interact. energy: -2.773 local terms energy: -308.751690 where: bonds (distance) C4'-P energy: -54.147 bonds (distance) P-C4' energy: -65.873 flat angles C4'-P-C4' energy: -72.769 flat angles P-C4'-P energy: -48.981 tors. eta vs tors. theta energy: -66.981 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -961.220186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.220186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.716851 (E_RNA) where: Base-Base interactions energy: -685.469 where: short stacking energy: -262.145 Base-Backbone interact. energy: 1.775 local terms energy: -284.022050 where: bonds (distance) C4'-P energy: -66.315 bonds (distance) P-C4' energy: -58.671 flat angles C4'-P-C4' energy: -52.409 flat angles P-C4'-P energy: -45.788 tors. eta vs tors. theta energy: -60.839 Dist. restrs. and SS energy: 6.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -957.416589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.416589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.015784 (E_RNA) where: Base-Base interactions energy: -700.589 where: short stacking energy: -277.077 Base-Backbone interact. energy: -0.027 local terms energy: -263.398997 where: bonds (distance) C4'-P energy: -41.793 bonds (distance) P-C4' energy: -54.950 flat angles C4'-P-C4' energy: -65.443 flat angles P-C4'-P energy: -35.897 tors. eta vs tors. theta energy: -65.317 Dist. restrs. and SS energy: 6.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1364.681670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.681670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.255638 (E_RNA) where: Base-Base interactions energy: -958.008 where: short stacking energy: -385.095 Base-Backbone interact. energy: -4.021 local terms energy: -404.227127 where: bonds (distance) C4'-P energy: -74.784 bonds (distance) P-C4' energy: -73.563 flat angles C4'-P-C4' energy: -88.359 flat angles P-C4'-P energy: -58.911 tors. eta vs tors. theta energy: -108.611 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -1325.397830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.397830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.737405 (E_RNA) where: Base-Base interactions energy: -933.555 where: short stacking energy: -388.783 Base-Backbone interact. energy: 1.628 local terms energy: -394.810750 where: bonds (distance) C4'-P energy: -66.839 bonds (distance) P-C4' energy: -75.614 flat angles C4'-P-C4' energy: -88.729 flat angles P-C4'-P energy: -58.007 tors. eta vs tors. theta energy: -105.620 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -1310.034908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.034908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.776992 (E_RNA) where: Base-Base interactions energy: -925.232 where: short stacking energy: -381.195 Base-Backbone interact. energy: -1.842 local terms energy: -384.703416 where: bonds (distance) C4'-P energy: -70.842 bonds (distance) P-C4' energy: -77.783 flat angles C4'-P-C4' energy: -79.866 flat angles P-C4'-P energy: -57.117 tors. eta vs tors. theta energy: -99.094 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -1223.845445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.845445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.452916 (E_RNA) where: Base-Base interactions energy: -873.172 where: short stacking energy: -351.400 Base-Backbone interact. energy: 0.445 local terms energy: -356.725359 where: bonds (distance) C4'-P energy: -64.029 bonds (distance) P-C4' energy: -76.322 flat angles C4'-P-C4' energy: -78.263 flat angles P-C4'-P energy: -39.298 tors. eta vs tors. theta energy: -98.814 Dist. restrs. and SS energy: 5.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -1208.705791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.705791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.518133 (E_RNA) where: Base-Base interactions energy: -873.066 where: short stacking energy: -354.826 Base-Backbone interact. energy: -1.074 local terms energy: -337.378128 where: bonds (distance) C4'-P energy: -57.340 bonds (distance) P-C4' energy: -62.071 flat angles C4'-P-C4' energy: -73.879 flat angles P-C4'-P energy: -50.578 tors. eta vs tors. theta energy: -93.510 Dist. restrs. and SS energy: 2.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -1177.892682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.892682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.247280 (E_RNA) where: Base-Base interactions energy: -826.527 where: short stacking energy: -335.036 Base-Backbone interact. energy: -1.752 local terms energy: -352.968063 where: bonds (distance) C4'-P energy: -66.880 bonds (distance) P-C4' energy: -70.660 flat angles C4'-P-C4' energy: -82.113 flat angles P-C4'-P energy: -40.244 tors. eta vs tors. theta energy: -93.072 Dist. restrs. and SS energy: 3.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -1121.393786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.393786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.758506 (E_RNA) where: Base-Base interactions energy: -799.443 where: short stacking energy: -332.480 Base-Backbone interact. energy: 0.181 local terms energy: -323.496781 where: bonds (distance) C4'-P energy: -63.275 bonds (distance) P-C4' energy: -62.951 flat angles C4'-P-C4' energy: -62.969 flat angles P-C4'-P energy: -46.048 tors. eta vs tors. theta energy: -88.254 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -1042.820525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.820525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.221696 (E_RNA) where: Base-Base interactions energy: -729.608 where: short stacking energy: -287.209 Base-Backbone interact. energy: -0.317 local terms energy: -314.296693 where: bonds (distance) C4'-P energy: -59.288 bonds (distance) P-C4' energy: -70.333 flat angles C4'-P-C4' energy: -61.222 flat angles P-C4'-P energy: -41.179 tors. eta vs tors. theta energy: -82.274 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -995.595373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.595373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.199586 (E_RNA) where: Base-Base interactions energy: -695.702 where: short stacking energy: -281.500 Base-Backbone interact. energy: 1.162 local terms energy: -302.659099 where: bonds (distance) C4'-P energy: -53.331 bonds (distance) P-C4' energy: -70.708 flat angles C4'-P-C4' energy: -59.518 flat angles P-C4'-P energy: -42.221 tors. eta vs tors. theta energy: -76.881 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -946.366121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.366121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.486808 (E_RNA) where: Base-Base interactions energy: -679.266 where: short stacking energy: -270.392 Base-Backbone interact. energy: -1.010 local terms energy: -276.210399 where: bonds (distance) C4'-P energy: -43.114 bonds (distance) P-C4' energy: -70.165 flat angles C4'-P-C4' energy: -61.793 flat angles P-C4'-P energy: -43.760 tors. eta vs tors. theta energy: -57.379 Dist. restrs. and SS energy: 10.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1369.784923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.784923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.726641 (E_RNA) where: Base-Base interactions energy: -983.689 where: short stacking energy: -411.901 Base-Backbone interact. energy: -2.128 local terms energy: -384.909478 where: bonds (distance) C4'-P energy: -82.078 bonds (distance) P-C4' energy: -73.064 flat angles C4'-P-C4' energy: -71.006 flat angles P-C4'-P energy: -54.294 tors. eta vs tors. theta energy: -104.466 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -1325.799591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.799591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.414565 (E_RNA) where: Base-Base interactions energy: -924.048 where: short stacking energy: -380.200 Base-Backbone interact. energy: -2.129 local terms energy: -400.237670 where: bonds (distance) C4'-P energy: -75.887 bonds (distance) P-C4' energy: -70.240 flat angles C4'-P-C4' energy: -84.002 flat angles P-C4'-P energy: -60.557 tors. eta vs tors. theta energy: -109.552 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -1279.123244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.123244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.371674 (E_RNA) where: Base-Base interactions energy: -901.329 where: short stacking energy: -390.820 Base-Backbone interact. energy: -0.719 local terms energy: -378.323275 where: bonds (distance) C4'-P energy: -69.722 bonds (distance) P-C4' energy: -72.494 flat angles C4'-P-C4' energy: -84.492 flat angles P-C4'-P energy: -49.019 tors. eta vs tors. theta energy: -102.596 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -1241.321399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.321399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.450789 (E_RNA) where: Base-Base interactions energy: -870.371 where: short stacking energy: -347.336 Base-Backbone interact. energy: -2.685 local terms energy: -371.394591 where: bonds (distance) C4'-P energy: -72.193 bonds (distance) P-C4' energy: -75.563 flat angles C4'-P-C4' energy: -83.118 flat angles P-C4'-P energy: -46.138 tors. eta vs tors. theta energy: -94.382 Dist. restrs. and SS energy: 3.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -1214.717431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.717431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.018536 (E_RNA) where: Base-Base interactions energy: -883.088 where: short stacking energy: -363.097 Base-Backbone interact. energy: -2.485 local terms energy: -333.445733 where: bonds (distance) C4'-P energy: -55.884 bonds (distance) P-C4' energy: -60.826 flat angles C4'-P-C4' energy: -72.945 flat angles P-C4'-P energy: -41.899 tors. eta vs tors. theta energy: -101.892 Dist. restrs. and SS energy: 4.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -1142.627569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.627569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.605852 (E_RNA) where: Base-Base interactions energy: -780.010 where: short stacking energy: -325.518 Base-Backbone interact. energy: -0.342 local terms energy: -364.253633 where: bonds (distance) C4'-P energy: -72.243 bonds (distance) P-C4' energy: -72.748 flat angles C4'-P-C4' energy: -78.643 flat angles P-C4'-P energy: -56.346 tors. eta vs tors. theta energy: -84.273 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -1136.763775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.763775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.282002 (E_RNA) where: Base-Base interactions energy: -814.877 where: short stacking energy: -323.250 Base-Backbone interact. energy: -0.105 local terms energy: -324.299999 where: bonds (distance) C4'-P energy: -62.324 bonds (distance) P-C4' energy: -69.086 flat angles C4'-P-C4' energy: -65.340 flat angles P-C4'-P energy: -40.230 tors. eta vs tors. theta energy: -87.320 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -1076.024769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.024769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.085497 (E_RNA) where: Base-Base interactions energy: -788.457 where: short stacking energy: -302.498 Base-Backbone interact. energy: 0.368 local terms energy: -290.996689 where: bonds (distance) C4'-P energy: -56.957 bonds (distance) P-C4' energy: -60.697 flat angles C4'-P-C4' energy: -68.831 flat angles P-C4'-P energy: -33.371 tors. eta vs tors. theta energy: -71.141 Dist. restrs. and SS energy: 3.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -980.757682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.757682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.778862 (E_RNA) where: Base-Base interactions energy: -695.391 where: short stacking energy: -273.546 Base-Backbone interact. energy: 1.488 local terms energy: -293.875923 where: bonds (distance) C4'-P energy: -52.902 bonds (distance) P-C4' energy: -65.515 flat angles C4'-P-C4' energy: -74.985 flat angles P-C4'-P energy: -40.458 tors. eta vs tors. theta energy: -60.016 Dist. restrs. and SS energy: 7.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -943.007470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.007470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.725861 (E_RNA) where: Base-Base interactions energy: -692.787 where: short stacking energy: -284.819 Base-Backbone interact. energy: 2.457 local terms energy: -260.395629 where: bonds (distance) C4'-P energy: -57.951 bonds (distance) P-C4' energy: -57.092 flat angles C4'-P-C4' energy: -48.090 flat angles P-C4'-P energy: -46.203 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 7.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1358.142214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.142214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.809605 (E_RNA) where: Base-Base interactions energy: -941.566 where: short stacking energy: -402.750 Base-Backbone interact. energy: 0.356 local terms energy: -420.599004 where: bonds (distance) C4'-P energy: -79.609 bonds (distance) P-C4' energy: -79.316 flat angles C4'-P-C4' energy: -93.081 flat angles P-C4'-P energy: -57.577 tors. eta vs tors. theta energy: -111.016 Dist. restrs. and SS energy: 3.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -1365.345720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.345720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.834036 (E_RNA) where: Base-Base interactions energy: -963.467 where: short stacking energy: -377.359 Base-Backbone interact. energy: -0.655 local terms energy: -401.712525 where: bonds (distance) C4'-P energy: -74.853 bonds (distance) P-C4' energy: -71.502 flat angles C4'-P-C4' energy: -94.316 flat angles P-C4'-P energy: -60.180 tors. eta vs tors. theta energy: -100.862 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -1290.162011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.162011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.738054 (E_RNA) where: Base-Base interactions energy: -905.623 where: short stacking energy: -374.734 Base-Backbone interact. energy: 3.084 local terms energy: -389.199180 where: bonds (distance) C4'-P energy: -69.535 bonds (distance) P-C4' energy: -75.696 flat angles C4'-P-C4' energy: -84.583 flat angles P-C4'-P energy: -56.269 tors. eta vs tors. theta energy: -103.116 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -1263.796114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.796114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.560935 (E_RNA) where: Base-Base interactions energy: -892.074 where: short stacking energy: -361.776 Base-Backbone interact. energy: -2.225 local terms energy: -373.262112 where: bonds (distance) C4'-P energy: -63.163 bonds (distance) P-C4' energy: -71.631 flat angles C4'-P-C4' energy: -81.336 flat angles P-C4'-P energy: -57.302 tors. eta vs tors. theta energy: -99.830 Dist. restrs. and SS energy: 3.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -1202.236785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.236785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.152954 (E_RNA) where: Base-Base interactions energy: -861.416 where: short stacking energy: -348.283 Base-Backbone interact. energy: -2.623 local terms energy: -345.114558 where: bonds (distance) C4'-P energy: -66.514 bonds (distance) P-C4' energy: -63.400 flat angles C4'-P-C4' energy: -77.850 flat angles P-C4'-P energy: -53.599 tors. eta vs tors. theta energy: -83.751 Dist. restrs. and SS energy: 6.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -1139.544910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.544910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.620943 (E_RNA) where: Base-Base interactions energy: -810.044 where: short stacking energy: -339.730 Base-Backbone interact. energy: -0.883 local terms energy: -330.693747 where: bonds (distance) C4'-P energy: -67.426 bonds (distance) P-C4' energy: -56.565 flat angles C4'-P-C4' energy: -68.631 flat angles P-C4'-P energy: -46.736 tors. eta vs tors. theta energy: -91.335 Dist. restrs. and SS energy: 2.076 (S_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: -1073.186368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.186368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.931420 (E_RNA) where: Base-Base interactions energy: -768.083 where: short stacking energy: -301.556 Base-Backbone interact. energy: -0.008 local terms energy: -306.840022 where: bonds (distance) C4'-P energy: -46.520 bonds (distance) P-C4' energy: -64.472 flat angles C4'-P-C4' energy: -73.609 flat angles P-C4'-P energy: -42.590 tors. eta vs tors. theta energy: -79.649 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -1063.197082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.197082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.055344 (E_RNA) where: Base-Base interactions energy: -754.273 where: short stacking energy: -297.222 Base-Backbone interact. energy: 2.902 local terms energy: -318.683632 where: bonds (distance) C4'-P energy: -80.901 bonds (distance) P-C4' energy: -57.606 flat angles C4'-P-C4' energy: -66.965 flat angles P-C4'-P energy: -43.968 tors. eta vs tors. theta energy: -69.244 Dist. restrs. and SS energy: 6.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -996.883372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.883372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.785714 (E_RNA) where: Base-Base interactions energy: -726.609 where: short stacking energy: -307.674 Base-Backbone interact. energy: -0.126 local terms energy: -280.051369 where: bonds (distance) C4'-P energy: -51.320 bonds (distance) P-C4' energy: -64.283 flat angles C4'-P-C4' energy: -60.114 flat angles P-C4'-P energy: -30.218 tors. eta vs tors. theta energy: -74.116 Dist. restrs. and SS energy: 9.902 (S_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: 466 Temperature: 1.350000 Total energy: -947.473018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.473018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.409287 (E_RNA) where: Base-Base interactions energy: -670.159 where: short stacking energy: -261.244 Base-Backbone interact. energy: 3.476 local terms energy: -284.726742 where: bonds (distance) C4'-P energy: -51.240 bonds (distance) P-C4' energy: -59.294 flat angles C4'-P-C4' energy: -63.583 flat angles P-C4'-P energy: -52.340 tors. eta vs tors. theta energy: -58.269 Dist. restrs. and SS energy: 3.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1357.771703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.771703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.224135 (E_RNA) where: Base-Base interactions energy: -935.535 where: short stacking energy: -385.852 Base-Backbone interact. energy: -2.530 local terms energy: -423.159365 where: bonds (distance) C4'-P energy: -76.900 bonds (distance) P-C4' energy: -87.472 flat angles C4'-P-C4' energy: -89.681 flat angles P-C4'-P energy: -60.745 tors. eta vs tors. theta energy: -108.362 Dist. restrs. and SS energy: 3.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -1404.826492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.826492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.728175 (E_RNA) where: Base-Base interactions energy: -990.570 where: short stacking energy: -400.516 Base-Backbone interact. energy: -2.226 local terms energy: -412.931361 where: bonds (distance) C4'-P energy: -82.365 bonds (distance) P-C4' energy: -75.420 flat angles C4'-P-C4' energy: -94.225 flat angles P-C4'-P energy: -51.810 tors. eta vs tors. theta energy: -109.111 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -1288.886443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.886443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.468691 (E_RNA) where: Base-Base interactions energy: -906.868 where: short stacking energy: -384.951 Base-Backbone interact. energy: -0.694 local terms energy: -382.906332 where: bonds (distance) C4'-P energy: -72.514 bonds (distance) P-C4' energy: -70.833 flat angles C4'-P-C4' energy: -80.879 flat angles P-C4'-P energy: -59.838 tors. eta vs tors. theta energy: -98.842 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -1260.672856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.672856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.844710 (E_RNA) where: Base-Base interactions energy: -895.583 where: short stacking energy: -366.134 Base-Backbone interact. energy: -1.658 local terms energy: -365.603520 where: bonds (distance) C4'-P energy: -58.146 bonds (distance) P-C4' energy: -76.949 flat angles C4'-P-C4' energy: -84.934 flat angles P-C4'-P energy: -48.377 tors. eta vs tors. theta energy: -97.198 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -1208.687413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.687413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.246458 (E_RNA) where: Base-Base interactions energy: -833.314 where: short stacking energy: -353.957 Base-Backbone interact. energy: -1.328 local terms energy: -380.604231 where: bonds (distance) C4'-P energy: -79.624 bonds (distance) P-C4' energy: -68.688 flat angles C4'-P-C4' energy: -85.153 flat angles P-C4'-P energy: -54.954 tors. eta vs tors. theta energy: -92.185 Dist. restrs. and SS energy: 6.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -1150.433711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.433711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.432286 (E_RNA) where: Base-Base interactions energy: -814.371 where: short stacking energy: -337.341 Base-Backbone interact. energy: -1.317 local terms energy: -337.743816 where: bonds (distance) C4'-P energy: -53.690 bonds (distance) P-C4' energy: -70.040 flat angles C4'-P-C4' energy: -93.357 flat angles P-C4'-P energy: -36.600 tors. eta vs tors. theta energy: -84.057 Dist. restrs. and SS energy: 2.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -1086.411475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.411475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.847488 (E_RNA) where: Base-Base interactions energy: -777.200 where: short stacking energy: -305.391 Base-Backbone interact. energy: -0.242 local terms energy: -310.405489 where: bonds (distance) C4'-P energy: -66.572 bonds (distance) P-C4' energy: -61.442 flat angles C4'-P-C4' energy: -61.761 flat angles P-C4'-P energy: -52.174 tors. eta vs tors. theta energy: -68.456 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -1066.432213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.432213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.043651 (E_RNA) where: Base-Base interactions energy: -774.330 where: short stacking energy: -297.201 Base-Backbone interact. energy: 0.760 local terms energy: -295.473740 where: bonds (distance) C4'-P energy: -56.428 bonds (distance) P-C4' energy: -63.572 flat angles C4'-P-C4' energy: -62.889 flat angles P-C4'-P energy: -34.190 tors. eta vs tors. theta energy: -78.394 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -991.188414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.188414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.121169 (E_RNA) where: Base-Base interactions energy: -702.991 where: short stacking energy: -278.245 Base-Backbone interact. energy: -1.651 local terms energy: -295.479647 where: bonds (distance) C4'-P energy: -48.370 bonds (distance) P-C4' energy: -68.204 flat angles C4'-P-C4' energy: -69.465 flat angles P-C4'-P energy: -46.750 tors. eta vs tors. theta energy: -62.691 Dist. restrs. and SS energy: 8.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -930.028736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.028736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.688392 (E_RNA) where: Base-Base interactions energy: -665.501 where: short stacking energy: -257.086 Base-Backbone interact. energy: 0.476 local terms energy: -266.663440 where: bonds (distance) C4'-P energy: -59.283 bonds (distance) P-C4' energy: -60.478 flat angles C4'-P-C4' energy: -59.820 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -65.187 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1383.833302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.833302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.892083 (E_RNA) where: Base-Base interactions energy: -981.874 where: short stacking energy: -403.045 Base-Backbone interact. energy: -2.027 local terms energy: -400.991177 where: bonds (distance) C4'-P energy: -72.830 bonds (distance) P-C4' energy: -81.620 flat angles C4'-P-C4' energy: -88.627 flat angles P-C4'-P energy: -60.167 tors. eta vs tors. theta energy: -97.748 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1333.222770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.222770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.414573 (E_RNA) where: Base-Base interactions energy: -933.383 where: short stacking energy: -394.944 Base-Backbone interact. energy: 0.017 local terms energy: -401.048538 where: bonds (distance) C4'-P energy: -69.329 bonds (distance) P-C4' energy: -74.537 flat angles C4'-P-C4' energy: -95.364 flat angles P-C4'-P energy: -52.624 tors. eta vs tors. theta energy: -109.195 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -1304.416748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.416748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.337151 (E_RNA) where: Base-Base interactions energy: -923.008 where: short stacking energy: -381.244 Base-Backbone interact. energy: 0.633 local terms energy: -382.961974 where: bonds (distance) C4'-P energy: -68.089 bonds (distance) P-C4' energy: -73.208 flat angles C4'-P-C4' energy: -79.755 flat angles P-C4'-P energy: -51.252 tors. eta vs tors. theta energy: -110.657 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -1254.371533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.371533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.297022 (E_RNA) where: Base-Base interactions energy: -878.782 where: short stacking energy: -334.899 Base-Backbone interact. energy: -3.348 local terms energy: -375.166560 where: bonds (distance) C4'-P energy: -70.896 bonds (distance) P-C4' energy: -80.872 flat angles C4'-P-C4' energy: -80.473 flat angles P-C4'-P energy: -54.168 tors. eta vs tors. theta energy: -88.758 Dist. restrs. and SS energy: 2.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -1219.638464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.638464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.817086 (E_RNA) where: Base-Base interactions energy: -875.460 where: short stacking energy: -375.494 Base-Backbone interact. energy: 0.797 local terms energy: -349.153536 where: bonds (distance) C4'-P energy: -48.706 bonds (distance) P-C4' energy: -67.943 flat angles C4'-P-C4' energy: -74.017 flat angles P-C4'-P energy: -58.272 tors. eta vs tors. theta energy: -100.215 Dist. restrs. and SS energy: 4.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -1102.443890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.443890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.336607 (E_RNA) where: Base-Base interactions energy: -780.680 where: short stacking energy: -333.862 Base-Backbone interact. energy: -0.319 local terms energy: -323.337628 where: bonds (distance) C4'-P energy: -48.780 bonds (distance) P-C4' energy: -58.807 flat angles C4'-P-C4' energy: -80.724 flat angles P-C4'-P energy: -58.042 tors. eta vs tors. theta energy: -76.985 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -1109.857156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.857156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.255091 (E_RNA) where: Base-Base interactions energy: -776.379 where: short stacking energy: -326.987 Base-Backbone interact. energy: -1.329 local terms energy: -333.547109 where: bonds (distance) C4'-P energy: -51.770 bonds (distance) P-C4' energy: -73.276 flat angles C4'-P-C4' energy: -81.227 flat angles P-C4'-P energy: -41.854 tors. eta vs tors. theta energy: -85.421 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -1042.130043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.130043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.268416 (E_RNA) where: Base-Base interactions energy: -722.080 where: short stacking energy: -305.808 Base-Backbone interact. energy: -1.354 local terms energy: -324.834272 where: bonds (distance) C4'-P energy: -63.072 bonds (distance) P-C4' energy: -63.084 flat angles C4'-P-C4' energy: -75.736 flat angles P-C4'-P energy: -44.955 tors. eta vs tors. theta energy: -77.987 Dist. restrs. and SS energy: 6.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -1009.468911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.468911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.942742 (E_RNA) where: Base-Base interactions energy: -728.463 where: short stacking energy: -289.993 Base-Backbone interact. energy: -1.476 local terms energy: -284.003659 where: bonds (distance) C4'-P energy: -56.194 bonds (distance) P-C4' energy: -59.203 flat angles C4'-P-C4' energy: -64.986 flat angles P-C4'-P energy: -33.604 tors. eta vs tors. theta energy: -70.017 Dist. restrs. and SS energy: 4.474 (S_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: 468 Temperature: 1.350000 Total energy: -1010.216803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.216803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.581174 (E_RNA) where: Base-Base interactions energy: -705.617 where: short stacking energy: -270.141 Base-Backbone interact. energy: -2.467 local terms energy: -303.497417 where: bonds (distance) C4'-P energy: -70.311 bonds (distance) P-C4' energy: -62.241 flat angles C4'-P-C4' energy: -65.143 flat angles P-C4'-P energy: -41.552 tors. eta vs tors. theta energy: -64.250 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1390.472909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.472909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.404034 (E_RNA) where: Base-Base interactions energy: -982.716 where: short stacking energy: -402.669 Base-Backbone interact. energy: -0.075 local terms energy: -408.613618 where: bonds (distance) C4'-P energy: -83.368 bonds (distance) P-C4' energy: -78.383 flat angles C4'-P-C4' energy: -92.145 flat angles P-C4'-P energy: -54.784 tors. eta vs tors. theta energy: -99.934 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -1317.443462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.443462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.814474 (E_RNA) where: Base-Base interactions energy: -945.801 where: short stacking energy: -382.449 Base-Backbone interact. energy: -0.854 local terms energy: -372.160359 where: bonds (distance) C4'-P energy: -64.410 bonds (distance) P-C4' energy: -64.408 flat angles C4'-P-C4' energy: -88.434 flat angles P-C4'-P energy: -46.907 tors. eta vs tors. theta energy: -108.001 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -1303.916211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.916211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.564855 (E_RNA) where: Base-Base interactions energy: -907.661 where: short stacking energy: -387.385 Base-Backbone interact. energy: -1.073 local terms energy: -397.830446 where: bonds (distance) C4'-P energy: -81.943 bonds (distance) P-C4' energy: -80.127 flat angles C4'-P-C4' energy: -75.663 flat angles P-C4'-P energy: -55.037 tors. eta vs tors. theta energy: -105.060 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -1269.935807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.935807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.361985 (E_RNA) where: Base-Base interactions energy: -894.328 where: short stacking energy: -370.644 Base-Backbone interact. energy: -2.621 local terms energy: -375.413645 where: bonds (distance) C4'-P energy: -68.837 bonds (distance) P-C4' energy: -65.925 flat angles C4'-P-C4' energy: -79.800 flat angles P-C4'-P energy: -56.476 tors. eta vs tors. theta energy: -104.376 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -1185.598121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.598121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.013528 (E_RNA) where: Base-Base interactions energy: -823.119 where: short stacking energy: -345.855 Base-Backbone interact. energy: -1.287 local terms energy: -364.607873 where: bonds (distance) C4'-P energy: -77.350 bonds (distance) P-C4' energy: -65.513 flat angles C4'-P-C4' energy: -77.012 flat angles P-C4'-P energy: -51.438 tors. eta vs tors. theta energy: -93.294 Dist. restrs. and SS energy: 3.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -1137.485546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.485546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.830497 (E_RNA) where: Base-Base interactions energy: -812.656 where: short stacking energy: -338.497 Base-Backbone interact. energy: 0.712 local terms energy: -326.886626 where: bonds (distance) C4'-P energy: -56.217 bonds (distance) P-C4' energy: -69.989 flat angles C4'-P-C4' energy: -69.283 flat angles P-C4'-P energy: -49.253 tors. eta vs tors. theta energy: -82.144 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -1078.766812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.766812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.598919 (E_RNA) where: Base-Base interactions energy: -758.784 where: short stacking energy: -300.900 Base-Backbone interact. energy: -1.132 local terms energy: -320.682437 where: bonds (distance) C4'-P energy: -66.427 bonds (distance) P-C4' energy: -70.391 flat angles C4'-P-C4' energy: -64.297 flat angles P-C4'-P energy: -43.741 tors. eta vs tors. theta energy: -75.827 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -1022.524018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.524018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.478630 (E_RNA) where: Base-Base interactions energy: -713.159 where: short stacking energy: -288.162 Base-Backbone interact. energy: -2.796 local terms energy: -310.523359 where: bonds (distance) C4'-P energy: -69.180 bonds (distance) P-C4' energy: -68.894 flat angles C4'-P-C4' energy: -72.644 flat angles P-C4'-P energy: -32.102 tors. eta vs tors. theta energy: -67.704 Dist. restrs. and SS energy: 3.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -1032.058350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.058350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.557311 (E_RNA) where: Base-Base interactions energy: -743.958 where: short stacking energy: -311.558 Base-Backbone interact. energy: 4.923 local terms energy: -296.522416 where: bonds (distance) C4'-P energy: -55.733 bonds (distance) P-C4' energy: -51.647 flat angles C4'-P-C4' energy: -66.156 flat angles P-C4'-P energy: -42.288 tors. eta vs tors. theta energy: -80.698 Dist. restrs. and SS energy: 3.499 (S_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: 469 Temperature: 1.350000 Total energy: -987.144735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.144735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.220896 (E_RNA) where: Base-Base interactions energy: -731.772 where: short stacking energy: -293.856 Base-Backbone interact. energy: -0.866 local terms energy: -263.582790 where: bonds (distance) C4'-P energy: -57.064 bonds (distance) P-C4' energy: -48.229 flat angles C4'-P-C4' energy: -53.710 flat angles P-C4'-P energy: -33.938 tors. eta vs tors. theta energy: -70.642 Dist. restrs. and SS energy: 9.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1372.249807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.249807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.718001 (E_RNA) where: Base-Base interactions energy: -981.654 where: short stacking energy: -398.766 Base-Backbone interact. energy: -2.366 local terms energy: -389.698367 where: bonds (distance) C4'-P energy: -74.615 bonds (distance) P-C4' energy: -74.035 flat angles C4'-P-C4' energy: -81.927 flat angles P-C4'-P energy: -57.874 tors. eta vs tors. theta energy: -101.247 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -1331.848978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.848978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.423187 (E_RNA) where: Base-Base interactions energy: -954.623 where: short stacking energy: -394.974 Base-Backbone interact. energy: 0.341 local terms energy: -380.141423 where: bonds (distance) C4'-P energy: -80.284 bonds (distance) P-C4' energy: -73.498 flat angles C4'-P-C4' energy: -78.421 flat angles P-C4'-P energy: -40.096 tors. eta vs tors. theta energy: -107.841 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -1310.833594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.833594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.484352 (E_RNA) where: Base-Base interactions energy: -912.572 where: short stacking energy: -381.349 Base-Backbone interact. energy: -0.612 local terms energy: -400.300469 where: bonds (distance) C4'-P energy: -78.817 bonds (distance) P-C4' energy: -77.823 flat angles C4'-P-C4' energy: -81.230 flat angles P-C4'-P energy: -54.929 tors. eta vs tors. theta energy: -107.500 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -1245.899330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.899330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.116186 (E_RNA) where: Base-Base interactions energy: -876.705 where: short stacking energy: -365.354 Base-Backbone interact. energy: -0.829 local terms energy: -369.581841 where: bonds (distance) C4'-P energy: -66.355 bonds (distance) P-C4' energy: -60.580 flat angles C4'-P-C4' energy: -91.526 flat angles P-C4'-P energy: -50.217 tors. eta vs tors. theta energy: -100.903 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -1125.063217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.063217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.273877 (E_RNA) where: Base-Base interactions energy: -804.569 where: short stacking energy: -327.092 Base-Backbone interact. energy: -0.708 local terms energy: -321.997007 where: bonds (distance) C4'-P energy: -58.081 bonds (distance) P-C4' energy: -66.660 flat angles C4'-P-C4' energy: -80.312 flat angles P-C4'-P energy: -37.390 tors. eta vs tors. theta energy: -79.554 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -1140.590860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.590860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.157690 (E_RNA) where: Base-Base interactions energy: -811.103 where: short stacking energy: -340.353 Base-Backbone interact. energy: -2.673 local terms energy: -333.381318 where: bonds (distance) C4'-P energy: -65.266 bonds (distance) P-C4' energy: -72.087 flat angles C4'-P-C4' energy: -70.075 flat angles P-C4'-P energy: -45.090 tors. eta vs tors. theta energy: -80.863 Dist. restrs. and SS energy: 6.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -1071.215896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.215896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.918415 (E_RNA) where: Base-Base interactions energy: -747.546 where: short stacking energy: -290.488 Base-Backbone interact. energy: 0.901 local terms energy: -327.273393 where: bonds (distance) C4'-P energy: -69.936 bonds (distance) P-C4' energy: -61.465 flat angles C4'-P-C4' energy: -74.116 flat angles P-C4'-P energy: -53.753 tors. eta vs tors. theta energy: -68.004 Dist. restrs. and SS energy: 2.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -1047.641789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.641789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.718409 (E_RNA) where: Base-Base interactions energy: -720.534 where: short stacking energy: -275.881 Base-Backbone interact. energy: -0.535 local terms energy: -327.649222 where: bonds (distance) C4'-P energy: -59.420 bonds (distance) P-C4' energy: -70.667 flat angles C4'-P-C4' energy: -73.445 flat angles P-C4'-P energy: -55.244 tors. eta vs tors. theta energy: -68.873 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -966.625558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.625558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.374820 (E_RNA) where: Base-Base interactions energy: -679.852 where: short stacking energy: -276.759 Base-Backbone interact. energy: -0.724 local terms energy: -288.799719 where: bonds (distance) C4'-P energy: -51.317 bonds (distance) P-C4' energy: -69.142 flat angles C4'-P-C4' energy: -67.975 flat angles P-C4'-P energy: -38.059 tors. eta vs tors. theta energy: -62.306 Dist. restrs. and SS energy: 2.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -955.563154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.563154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.185097 (E_RNA) where: Base-Base interactions energy: -674.715 where: short stacking energy: -268.075 Base-Backbone interact. energy: -1.433 local terms energy: -284.037327 where: bonds (distance) C4'-P energy: -48.278 bonds (distance) P-C4' energy: -64.775 flat angles C4'-P-C4' energy: -68.756 flat angles P-C4'-P energy: -38.666 tors. eta vs tors. theta energy: -63.562 Dist. restrs. and SS energy: 4.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -1388.715743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.715743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.242637 (E_RNA) where: Base-Base interactions energy: -981.202 where: short stacking energy: -415.698 Base-Backbone interact. energy: 0.795 local terms energy: -408.836358 where: bonds (distance) C4'-P energy: -76.781 bonds (distance) P-C4' energy: -75.500 flat angles C4'-P-C4' energy: -93.186 flat angles P-C4'-P energy: -58.432 tors. eta vs tors. theta energy: -104.937 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -1336.468153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.468153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.977120 (E_RNA) where: Base-Base interactions energy: -938.599 where: short stacking energy: -390.613 Base-Backbone interact. energy: -2.151 local terms energy: -399.227181 where: bonds (distance) C4'-P energy: -69.097 bonds (distance) P-C4' energy: -81.086 flat angles C4'-P-C4' energy: -86.711 flat angles P-C4'-P energy: -52.395 tors. eta vs tors. theta energy: -109.938 Dist. restrs. and SS energy: 3.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -1292.526975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.526975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.585797 (E_RNA) where: Base-Base interactions energy: -912.351 where: short stacking energy: -373.684 Base-Backbone interact. energy: 0.043 local terms energy: -383.277468 where: bonds (distance) C4'-P energy: -72.233 bonds (distance) P-C4' energy: -66.617 flat angles C4'-P-C4' energy: -85.335 flat angles P-C4'-P energy: -59.745 tors. eta vs tors. theta energy: -99.348 Dist. restrs. and SS energy: 3.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -1237.505535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.505535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.325953 (E_RNA) where: Base-Base interactions energy: -871.427 where: short stacking energy: -348.386 Base-Backbone interact. energy: -1.159 local terms energy: -365.739588 where: bonds (distance) C4'-P energy: -69.228 bonds (distance) P-C4' energy: -66.652 flat angles C4'-P-C4' energy: -77.736 flat angles P-C4'-P energy: -54.746 tors. eta vs tors. theta energy: -97.377 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -1143.957248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.957248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.758407 (E_RNA) where: Base-Base interactions energy: -782.437 where: short stacking energy: -322.107 Base-Backbone interact. energy: -2.341 local terms energy: -359.980357 where: bonds (distance) C4'-P energy: -70.082 bonds (distance) P-C4' energy: -76.266 flat angles C4'-P-C4' energy: -67.931 flat angles P-C4'-P energy: -57.537 tors. eta vs tors. theta energy: -88.165 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -1149.098488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.098488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.220824 (E_RNA) where: Base-Base interactions energy: -829.856 where: short stacking energy: -354.742 Base-Backbone interact. energy: -1.114 local terms energy: -325.250830 where: bonds (distance) C4'-P energy: -59.981 bonds (distance) P-C4' energy: -52.742 flat angles C4'-P-C4' energy: -76.453 flat angles P-C4'-P energy: -39.402 tors. eta vs tors. theta energy: -96.672 Dist. restrs. and SS energy: 7.122 (S_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: 471 Temperature: 1.200000 Total energy: -1085.877882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.877882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.667630 (E_RNA) where: Base-Base interactions energy: -739.741 where: short stacking energy: -311.111 Base-Backbone interact. energy: -0.601 local terms energy: -348.325815 where: bonds (distance) C4'-P energy: -68.060 bonds (distance) P-C4' energy: -74.167 flat angles C4'-P-C4' energy: -77.534 flat angles P-C4'-P energy: -52.103 tors. eta vs tors. theta energy: -76.462 Dist. restrs. and SS energy: 2.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -1020.420304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.420304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.736621 (E_RNA) where: Base-Base interactions energy: -732.260 where: short stacking energy: -306.282 Base-Backbone interact. energy: -0.864 local terms energy: -292.612324 where: bonds (distance) C4'-P energy: -50.286 bonds (distance) P-C4' energy: -58.936 flat angles C4'-P-C4' energy: -64.067 flat angles P-C4'-P energy: -44.636 tors. eta vs tors. theta energy: -74.688 Dist. restrs. and SS energy: 5.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -995.991175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.991175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.310020 (E_RNA) where: Base-Base interactions energy: -688.104 where: short stacking energy: -274.602 Base-Backbone interact. energy: -1.683 local terms energy: -314.522875 where: bonds (distance) C4'-P energy: -66.797 bonds (distance) P-C4' energy: -60.522 flat angles C4'-P-C4' energy: -63.799 flat angles P-C4'-P energy: -57.080 tors. eta vs tors. theta energy: -66.324 Dist. restrs. and SS energy: 8.319 (S_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: 471 Temperature: 1.350000 Total energy: -964.184063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.184063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.788627 (E_RNA) where: Base-Base interactions energy: -678.319 where: short stacking energy: -257.658 Base-Backbone interact. energy: -0.479 local terms energy: -287.991392 where: bonds (distance) C4'-P energy: -57.735 bonds (distance) P-C4' energy: -69.403 flat angles C4'-P-C4' energy: -63.733 flat angles P-C4'-P energy: -48.643 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 2.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -1380.769073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.769073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.460293 (E_RNA) where: Base-Base interactions energy: -970.281 where: short stacking energy: -394.023 Base-Backbone interact. energy: -3.083 local terms energy: -408.096381 where: bonds (distance) C4'-P energy: -81.209 bonds (distance) P-C4' energy: -75.650 flat angles C4'-P-C4' energy: -80.994 flat angles P-C4'-P energy: -63.681 tors. eta vs tors. theta energy: -106.563 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -1331.761461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.761461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.676452 (E_RNA) where: Base-Base interactions energy: -954.891 where: short stacking energy: -384.720 Base-Backbone interact. energy: -0.819 local terms energy: -378.966295 where: bonds (distance) C4'-P energy: -71.322 bonds (distance) P-C4' energy: -69.818 flat angles C4'-P-C4' energy: -75.934 flat angles P-C4'-P energy: -55.949 tors. eta vs tors. theta energy: -105.943 Dist. restrs. and SS energy: 2.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -1299.773013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.773013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.319254 (E_RNA) where: Base-Base interactions energy: -926.905 where: short stacking energy: -365.571 Base-Backbone interact. energy: 1.029 local terms energy: -375.442598 where: bonds (distance) C4'-P energy: -73.356 bonds (distance) P-C4' energy: -67.734 flat angles C4'-P-C4' energy: -78.444 flat angles P-C4'-P energy: -58.832 tors. eta vs tors. theta energy: -97.077 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -1261.296618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.296618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.526714 (E_RNA) where: Base-Base interactions energy: -882.415 where: short stacking energy: -374.834 Base-Backbone interact. energy: -1.391 local terms energy: -378.720459 where: bonds (distance) C4'-P energy: -70.109 bonds (distance) P-C4' energy: -71.638 flat angles C4'-P-C4' energy: -81.224 flat angles P-C4'-P energy: -55.211 tors. eta vs tors. theta energy: -100.539 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -1203.142459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.142459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.415988 (E_RNA) where: Base-Base interactions energy: -837.116 where: short stacking energy: -362.257 Base-Backbone interact. energy: -0.068 local terms energy: -370.231860 where: bonds (distance) C4'-P energy: -69.362 bonds (distance) P-C4' energy: -67.288 flat angles C4'-P-C4' energy: -82.485 flat angles P-C4'-P energy: -47.022 tors. eta vs tors. theta energy: -104.075 Dist. restrs. and SS energy: 4.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -1151.650651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.650651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.309462 (E_RNA) where: Base-Base interactions energy: -814.864 where: short stacking energy: -330.145 Base-Backbone interact. energy: -0.440 local terms energy: -340.005421 where: bonds (distance) C4'-P energy: -47.781 bonds (distance) P-C4' energy: -72.512 flat angles C4'-P-C4' energy: -74.619 flat angles P-C4'-P energy: -53.717 tors. eta vs tors. theta energy: -91.375 Dist. restrs. and SS energy: 3.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -1074.090738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.090738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.607251 (E_RNA) where: Base-Base interactions energy: -758.259 where: short stacking energy: -307.600 Base-Backbone interact. energy: -0.344 local terms energy: -317.004988 where: bonds (distance) C4'-P energy: -64.404 bonds (distance) P-C4' energy: -59.310 flat angles C4'-P-C4' energy: -77.165 flat angles P-C4'-P energy: -41.419 tors. eta vs tors. theta energy: -74.706 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -1017.781547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.781547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.635756 (E_RNA) where: Base-Base interactions energy: -729.904 where: short stacking energy: -288.274 Base-Backbone interact. energy: -0.841 local terms energy: -290.890892 where: bonds (distance) C4'-P energy: -60.406 bonds (distance) P-C4' energy: -66.167 flat angles C4'-P-C4' energy: -65.267 flat angles P-C4'-P energy: -35.879 tors. eta vs tors. theta energy: -63.172 Dist. restrs. and SS energy: 3.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -997.661673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.661673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.237012 (E_RNA) where: Base-Base interactions energy: -734.091 where: short stacking energy: -287.400 Base-Backbone interact. energy: 6.171 local terms energy: -275.317701 where: bonds (distance) C4'-P energy: -49.478 bonds (distance) P-C4' energy: -58.385 flat angles C4'-P-C4' energy: -61.234 flat angles P-C4'-P energy: -41.534 tors. eta vs tors. theta energy: -64.687 Dist. restrs. and SS energy: 5.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -929.980565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.980565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.347825 (E_RNA) where: Base-Base interactions energy: -652.263 where: short stacking energy: -257.537 Base-Backbone interact. energy: -1.775 local terms energy: -278.309647 where: bonds (distance) C4'-P energy: -59.450 bonds (distance) P-C4' energy: -58.805 flat angles C4'-P-C4' energy: -60.541 flat angles P-C4'-P energy: -45.752 tors. eta vs tors. theta energy: -53.762 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1386.304910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.304910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.718908 (E_RNA) where: Base-Base interactions energy: -984.446 where: short stacking energy: -389.823 Base-Backbone interact. energy: -2.387 local terms energy: -399.886504 where: bonds (distance) C4'-P energy: -79.180 bonds (distance) P-C4' energy: -81.369 flat angles C4'-P-C4' energy: -80.505 flat angles P-C4'-P energy: -50.866 tors. eta vs tors. theta energy: -107.966 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -1363.047483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.047483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.092566 (E_RNA) where: Base-Base interactions energy: -962.496 where: short stacking energy: -396.208 Base-Backbone interact. energy: -0.904 local terms energy: -403.692558 where: bonds (distance) C4'-P energy: -77.481 bonds (distance) P-C4' energy: -76.002 flat angles C4'-P-C4' energy: -86.949 flat angles P-C4'-P energy: -52.578 tors. eta vs tors. theta energy: -110.683 Dist. restrs. and SS energy: 4.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -1261.587711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.587711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.052219 (E_RNA) where: Base-Base interactions energy: -895.337 where: short stacking energy: -362.844 Base-Backbone interact. energy: -1.351 local terms energy: -367.364990 where: bonds (distance) C4'-P energy: -69.527 bonds (distance) P-C4' energy: -73.430 flat angles C4'-P-C4' energy: -76.579 flat angles P-C4'-P energy: -50.187 tors. eta vs tors. theta energy: -97.642 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -1248.987056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.987056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.385190 (E_RNA) where: Base-Base interactions energy: -873.231 where: short stacking energy: -365.064 Base-Backbone interact. energy: -1.712 local terms energy: -375.441985 where: bonds (distance) C4'-P energy: -66.075 bonds (distance) P-C4' energy: -71.959 flat angles C4'-P-C4' energy: -81.923 flat angles P-C4'-P energy: -52.747 tors. eta vs tors. theta energy: -102.738 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -1196.196111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.196111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.566056 (E_RNA) where: Base-Base interactions energy: -839.097 where: short stacking energy: -362.580 Base-Backbone interact. energy: 1.395 local terms energy: -361.864132 where: bonds (distance) C4'-P energy: -65.885 bonds (distance) P-C4' energy: -73.683 flat angles C4'-P-C4' energy: -74.895 flat angles P-C4'-P energy: -51.285 tors. eta vs tors. theta energy: -96.116 Dist. restrs. and SS energy: 3.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -1149.075305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.075305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.161047 (E_RNA) where: Base-Base interactions energy: -814.597 where: short stacking energy: -339.763 Base-Backbone interact. energy: 5.029 local terms energy: -340.592742 where: bonds (distance) C4'-P energy: -62.764 bonds (distance) P-C4' energy: -67.909 flat angles C4'-P-C4' energy: -71.846 flat angles P-C4'-P energy: -36.712 tors. eta vs tors. theta energy: -101.361 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -1112.790736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.790736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.781358 (E_RNA) where: Base-Base interactions energy: -791.311 where: short stacking energy: -319.484 Base-Backbone interact. energy: -2.134 local terms energy: -322.336803 where: bonds (distance) C4'-P energy: -45.667 bonds (distance) P-C4' energy: -61.533 flat angles C4'-P-C4' energy: -73.518 flat angles P-C4'-P energy: -53.110 tors. eta vs tors. theta energy: -88.508 Dist. restrs. and SS energy: 2.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -1032.718889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.718889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.429876 (E_RNA) where: Base-Base interactions energy: -737.066 where: short stacking energy: -289.740 Base-Backbone interact. energy: 0.130 local terms energy: -298.493578 where: bonds (distance) C4'-P energy: -60.633 bonds (distance) P-C4' energy: -65.784 flat angles C4'-P-C4' energy: -66.493 flat angles P-C4'-P energy: -32.807 tors. eta vs tors. theta energy: -72.777 Dist. restrs. and SS energy: 2.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -977.393838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.393838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.349878 (E_RNA) where: Base-Base interactions energy: -682.439 where: short stacking energy: -276.425 Base-Backbone interact. energy: -0.733 local terms energy: -299.177746 where: bonds (distance) C4'-P energy: -64.370 bonds (distance) P-C4' energy: -63.468 flat angles C4'-P-C4' energy: -69.494 flat angles P-C4'-P energy: -33.677 tors. eta vs tors. theta energy: -68.168 Dist. restrs. and SS energy: 4.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -964.471666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.471666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.926746 (E_RNA) where: Base-Base interactions energy: -658.791 where: short stacking energy: -271.315 Base-Backbone interact. energy: -2.054 local terms energy: -308.082620 where: bonds (distance) C4'-P energy: -59.189 bonds (distance) P-C4' energy: -65.406 flat angles C4'-P-C4' energy: -71.463 flat angles P-C4'-P energy: -44.169 tors. eta vs tors. theta energy: -67.856 Dist. restrs. and SS energy: 4.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -1368.643267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.643267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.444766 (E_RNA) where: Base-Base interactions energy: -979.381 where: short stacking energy: -392.858 Base-Backbone interact. energy: -2.509 local terms energy: -387.554927 where: bonds (distance) C4'-P energy: -71.191 bonds (distance) P-C4' energy: -80.216 flat angles C4'-P-C4' energy: -84.228 flat angles P-C4'-P energy: -48.683 tors. eta vs tors. theta energy: -103.238 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -1318.326083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.326083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.003591 (E_RNA) where: Base-Base interactions energy: -926.871 where: short stacking energy: -384.512 Base-Backbone interact. energy: 0.725 local terms energy: -395.857944 where: bonds (distance) C4'-P energy: -76.505 bonds (distance) P-C4' energy: -76.320 flat angles C4'-P-C4' energy: -82.740 flat angles P-C4'-P energy: -48.455 tors. eta vs tors. theta energy: -111.837 Dist. restrs. and SS energy: 3.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -1279.223307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.223307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.665831 (E_RNA) where: Base-Base interactions energy: -914.292 where: short stacking energy: -357.343 Base-Backbone interact. energy: 0.187 local terms energy: -367.560867 where: bonds (distance) C4'-P energy: -68.638 bonds (distance) P-C4' energy: -74.450 flat angles C4'-P-C4' energy: -78.699 flat angles P-C4'-P energy: -50.153 tors. eta vs tors. theta energy: -95.622 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -1222.094721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.094721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.672064 (E_RNA) where: Base-Base interactions energy: -883.811 where: short stacking energy: -375.355 Base-Backbone interact. energy: -0.520 local terms energy: -339.341046 where: bonds (distance) C4'-P energy: -53.034 bonds (distance) P-C4' energy: -69.530 flat angles C4'-P-C4' energy: -79.664 flat angles P-C4'-P energy: -38.985 tors. eta vs tors. theta energy: -98.129 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -1197.827945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.827945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.598639 (E_RNA) where: Base-Base interactions energy: -847.098 where: short stacking energy: -356.087 Base-Backbone interact. energy: 3.368 local terms energy: -358.868081 where: bonds (distance) C4'-P energy: -67.593 bonds (distance) P-C4' energy: -64.342 flat angles C4'-P-C4' energy: -80.579 flat angles P-C4'-P energy: -50.197 tors. eta vs tors. theta energy: -96.157 Dist. restrs. and SS energy: 4.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -1153.459450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.459450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.637357 (E_RNA) where: Base-Base interactions energy: -803.493 where: short stacking energy: -330.029 Base-Backbone interact. energy: -0.870 local terms energy: -350.274017 where: bonds (distance) C4'-P energy: -66.354 bonds (distance) P-C4' energy: -66.624 flat angles C4'-P-C4' energy: -79.468 flat angles P-C4'-P energy: -50.199 tors. eta vs tors. theta energy: -87.629 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -1095.924959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.924959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.030330 (E_RNA) where: Base-Base interactions energy: -760.105 where: short stacking energy: -307.704 Base-Backbone interact. energy: -1.394 local terms energy: -336.531540 where: bonds (distance) C4'-P energy: -71.598 bonds (distance) P-C4' energy: -64.825 flat angles C4'-P-C4' energy: -71.823 flat angles P-C4'-P energy: -48.300 tors. eta vs tors. theta energy: -79.986 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -1014.673951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.673951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.436382 (E_RNA) where: Base-Base interactions energy: -721.337 where: short stacking energy: -302.386 Base-Backbone interact. energy: -1.087 local terms energy: -300.013229 where: bonds (distance) C4'-P energy: -55.554 bonds (distance) P-C4' energy: -59.966 flat angles C4'-P-C4' energy: -72.858 flat angles P-C4'-P energy: -38.061 tors. eta vs tors. theta energy: -73.574 Dist. restrs. and SS energy: 7.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -1027.202519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.202519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.075682 (E_RNA) where: Base-Base interactions energy: -724.343 where: short stacking energy: -280.036 Base-Backbone interact. energy: -0.331 local terms energy: -305.401337 where: bonds (distance) C4'-P energy: -64.094 bonds (distance) P-C4' energy: -72.647 flat angles C4'-P-C4' energy: -63.200 flat angles P-C4'-P energy: -37.998 tors. eta vs tors. theta energy: -67.463 Dist. restrs. and SS energy: 2.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -946.830473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.830473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.352171 (E_RNA) where: Base-Base interactions energy: -641.579 where: short stacking energy: -255.783 Base-Backbone interact. energy: 0.189 local terms energy: -310.961387 where: bonds (distance) C4'-P energy: -78.134 bonds (distance) P-C4' energy: -62.437 flat angles C4'-P-C4' energy: -65.689 flat angles P-C4'-P energy: -34.303 tors. eta vs tors. theta energy: -70.400 Dist. restrs. and SS energy: 5.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1372.643441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.643441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.462547 (E_RNA) where: Base-Base interactions energy: -977.544 where: short stacking energy: -401.386 Base-Backbone interact. energy: -1.607 local terms energy: -394.311589 where: bonds (distance) C4'-P energy: -71.508 bonds (distance) P-C4' energy: -83.097 flat angles C4'-P-C4' energy: -86.806 flat angles P-C4'-P energy: -52.368 tors. eta vs tors. theta energy: -100.534 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -1334.356986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.356986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.933523 (E_RNA) where: Base-Base interactions energy: -951.437 where: short stacking energy: -391.284 Base-Backbone interact. energy: -0.339 local terms energy: -386.157611 where: bonds (distance) C4'-P energy: -75.490 bonds (distance) P-C4' energy: -72.489 flat angles C4'-P-C4' energy: -74.692 flat angles P-C4'-P energy: -54.043 tors. eta vs tors. theta energy: -109.444 Dist. restrs. and SS energy: 3.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -1300.505464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.505464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.243297 (E_RNA) where: Base-Base interactions energy: -919.329 where: short stacking energy: -382.051 Base-Backbone interact. energy: -0.457 local terms energy: -383.456801 where: bonds (distance) C4'-P energy: -70.526 bonds (distance) P-C4' energy: -74.570 flat angles C4'-P-C4' energy: -84.973 flat angles P-C4'-P energy: -50.297 tors. eta vs tors. theta energy: -103.091 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -1211.919568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.919568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.394711 (E_RNA) where: Base-Base interactions energy: -844.076 where: short stacking energy: -343.795 Base-Backbone interact. energy: -3.172 local terms energy: -367.146390 where: bonds (distance) C4'-P energy: -69.509 bonds (distance) P-C4' energy: -79.520 flat angles C4'-P-C4' energy: -80.254 flat angles P-C4'-P energy: -50.075 tors. eta vs tors. theta energy: -87.789 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -1182.257773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.257773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.946214 (E_RNA) where: Base-Base interactions energy: -829.119 where: short stacking energy: -333.826 Base-Backbone interact. energy: -1.509 local terms energy: -358.318328 where: bonds (distance) C4'-P energy: -68.270 bonds (distance) P-C4' energy: -71.638 flat angles C4'-P-C4' energy: -70.094 flat angles P-C4'-P energy: -57.096 tors. eta vs tors. theta energy: -91.220 Dist. restrs. and SS energy: 6.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -1167.899273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.899273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.973804 (E_RNA) where: Base-Base interactions energy: -832.552 where: short stacking energy: -341.488 Base-Backbone interact. energy: -1.462 local terms energy: -335.959146 where: bonds (distance) C4'-P energy: -62.811 bonds (distance) P-C4' energy: -70.739 flat angles C4'-P-C4' energy: -70.406 flat angles P-C4'-P energy: -45.485 tors. eta vs tors. theta energy: -86.518 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -1075.858765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.858765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.383433 (E_RNA) where: Base-Base interactions energy: -766.623 where: short stacking energy: -316.210 Base-Backbone interact. energy: -0.786 local terms energy: -315.974751 where: bonds (distance) C4'-P energy: -55.383 bonds (distance) P-C4' energy: -61.760 flat angles C4'-P-C4' energy: -64.656 flat angles P-C4'-P energy: -47.910 tors. eta vs tors. theta energy: -86.265 Dist. restrs. and SS energy: 7.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -1006.452573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.452573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.620809 (E_RNA) where: Base-Base interactions energy: -696.894 where: short stacking energy: -265.939 Base-Backbone interact. energy: -0.500 local terms energy: -310.226999 where: bonds (distance) C4'-P energy: -57.119 bonds (distance) P-C4' energy: -68.772 flat angles C4'-P-C4' energy: -78.780 flat angles P-C4'-P energy: -41.383 tors. eta vs tors. theta energy: -64.173 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -1023.927808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.927808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.898797 (E_RNA) where: Base-Base interactions energy: -722.036 where: short stacking energy: -284.083 Base-Backbone interact. energy: -1.086 local terms energy: -308.776680 where: bonds (distance) C4'-P energy: -54.883 bonds (distance) P-C4' energy: -69.031 flat angles C4'-P-C4' energy: -79.214 flat angles P-C4'-P energy: -47.880 tors. eta vs tors. theta energy: -57.769 Dist. restrs. and SS energy: 7.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -942.746854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.746854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.286167 (E_RNA) where: Base-Base interactions energy: -666.020 where: short stacking energy: -267.507 Base-Backbone interact. energy: -1.889 local terms energy: -278.377902 where: bonds (distance) C4'-P energy: -44.918 bonds (distance) P-C4' energy: -60.808 flat angles C4'-P-C4' energy: -64.695 flat angles P-C4'-P energy: -40.241 tors. eta vs tors. theta energy: -67.716 Dist. restrs. and SS energy: 3.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -1359.523067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.523067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.938379 (E_RNA) where: Base-Base interactions energy: -963.790 where: short stacking energy: -402.801 Base-Backbone interact. energy: -1.666 local terms energy: -395.482637 where: bonds (distance) C4'-P energy: -77.971 bonds (distance) P-C4' energy: -74.613 flat angles C4'-P-C4' energy: -83.915 flat angles P-C4'-P energy: -56.409 tors. eta vs tors. theta energy: -102.576 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -1321.781959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.781959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.953958 (E_RNA) where: Base-Base interactions energy: -935.260 where: short stacking energy: -377.419 Base-Backbone interact. energy: -4.037 local terms energy: -386.657289 where: bonds (distance) C4'-P energy: -65.375 bonds (distance) P-C4' energy: -74.183 flat angles C4'-P-C4' energy: -86.168 flat angles P-C4'-P energy: -50.051 tors. eta vs tors. theta energy: -110.880 Dist. restrs. and SS energy: 4.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -1275.222593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.222593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.717097 (E_RNA) where: Base-Base interactions energy: -913.951 where: short stacking energy: -358.344 Base-Backbone interact. energy: -0.325 local terms energy: -363.440281 where: bonds (distance) C4'-P energy: -62.130 bonds (distance) P-C4' energy: -71.327 flat angles C4'-P-C4' energy: -79.719 flat angles P-C4'-P energy: -58.037 tors. eta vs tors. theta energy: -92.227 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -1254.909811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.909811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.682843 (E_RNA) where: Base-Base interactions energy: -883.351 where: short stacking energy: -353.849 Base-Backbone interact. energy: -1.302 local terms energy: -371.029353 where: bonds (distance) C4'-P energy: -72.176 bonds (distance) P-C4' energy: -73.721 flat angles C4'-P-C4' energy: -85.711 flat angles P-C4'-P energy: -51.548 tors. eta vs tors. theta energy: -87.874 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -1179.184036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.184036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.729592 (E_RNA) where: Base-Base interactions energy: -844.167 where: short stacking energy: -338.622 Base-Backbone interact. energy: -1.710 local terms energy: -334.852371 where: bonds (distance) C4'-P energy: -61.658 bonds (distance) P-C4' energy: -67.050 flat angles C4'-P-C4' energy: -83.461 flat angles P-C4'-P energy: -44.962 tors. eta vs tors. theta energy: -77.722 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -1158.236558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.236558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.807339 (E_RNA) where: Base-Base interactions energy: -836.792 where: short stacking energy: -328.279 Base-Backbone interact. energy: 3.738 local terms energy: -334.753321 where: bonds (distance) C4'-P energy: -63.138 bonds (distance) P-C4' energy: -64.491 flat angles C4'-P-C4' energy: -74.017 flat angles P-C4'-P energy: -48.275 tors. eta vs tors. theta energy: -84.832 Dist. restrs. and SS energy: 9.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -1110.420803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.420803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.619620 (E_RNA) where: Base-Base interactions energy: -778.471 where: short stacking energy: -332.895 Base-Backbone interact. energy: 0.442 local terms energy: -334.590347 where: bonds (distance) C4'-P energy: -55.728 bonds (distance) P-C4' energy: -56.027 flat angles C4'-P-C4' energy: -74.515 flat angles P-C4'-P energy: -56.009 tors. eta vs tors. theta energy: -92.311 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -1031.302609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.302609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.169877 (E_RNA) where: Base-Base interactions energy: -714.105 where: short stacking energy: -304.387 Base-Backbone interact. energy: -0.725 local terms energy: -321.339484 where: bonds (distance) C4'-P energy: -67.865 bonds (distance) P-C4' energy: -69.928 flat angles C4'-P-C4' energy: -78.737 flat angles P-C4'-P energy: -34.831 tors. eta vs tors. theta energy: -69.978 Dist. restrs. and SS energy: 4.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -1037.268580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.268580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.820856 (E_RNA) where: Base-Base interactions energy: -720.893 where: short stacking energy: -294.907 Base-Backbone interact. energy: -1.267 local terms energy: -317.661239 where: bonds (distance) C4'-P energy: -56.401 bonds (distance) P-C4' energy: -59.014 flat angles C4'-P-C4' energy: -79.713 flat angles P-C4'-P energy: -46.389 tors. eta vs tors. theta energy: -76.144 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -956.313593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.313593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.601361 (E_RNA) where: Base-Base interactions energy: -679.851 where: short stacking energy: -281.014 Base-Backbone interact. energy: 3.211 local terms energy: -289.962047 where: bonds (distance) C4'-P energy: -45.394 bonds (distance) P-C4' energy: -53.958 flat angles C4'-P-C4' energy: -78.577 flat angles P-C4'-P energy: -47.949 tors. eta vs tors. theta energy: -64.085 Dist. restrs. and SS energy: 10.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1359.525503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.525503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.307740 (E_RNA) where: Base-Base interactions energy: -964.403 where: short stacking energy: -400.227 Base-Backbone interact. energy: -2.509 local terms energy: -393.395530 where: bonds (distance) C4'-P energy: -77.652 bonds (distance) P-C4' energy: -71.513 flat angles C4'-P-C4' energy: -85.369 flat angles P-C4'-P energy: -48.953 tors. eta vs tors. theta energy: -109.908 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -1327.578804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.578804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.231330 (E_RNA) where: Base-Base interactions energy: -928.144 where: short stacking energy: -392.817 Base-Backbone interact. energy: -1.310 local terms energy: -401.778094 where: bonds (distance) C4'-P energy: -80.651 bonds (distance) P-C4' energy: -71.387 flat angles C4'-P-C4' energy: -82.321 flat angles P-C4'-P energy: -57.592 tors. eta vs tors. theta energy: -109.826 Dist. restrs. and SS energy: 3.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -1275.154441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.154441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.329086 (E_RNA) where: Base-Base interactions energy: -899.420 where: short stacking energy: -374.392 Base-Backbone interact. energy: -1.065 local terms energy: -376.843854 where: bonds (distance) C4'-P energy: -80.227 bonds (distance) P-C4' energy: -60.315 flat angles C4'-P-C4' energy: -78.646 flat angles P-C4'-P energy: -55.600 tors. eta vs tors. theta energy: -102.055 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -1251.240209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.240209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.789419 (E_RNA) where: Base-Base interactions energy: -897.102 where: short stacking energy: -374.389 Base-Backbone interact. energy: -2.306 local terms energy: -353.381450 where: bonds (distance) C4'-P energy: -68.734 bonds (distance) P-C4' energy: -53.796 flat angles C4'-P-C4' energy: -86.419 flat angles P-C4'-P energy: -43.618 tors. eta vs tors. theta energy: -100.814 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -1202.938965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.938965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.814637 (E_RNA) where: Base-Base interactions energy: -856.733 where: short stacking energy: -331.975 Base-Backbone interact. energy: -2.231 local terms energy: -345.851222 where: bonds (distance) C4'-P energy: -68.752 bonds (distance) P-C4' energy: -63.378 flat angles C4'-P-C4' energy: -78.771 flat angles P-C4'-P energy: -49.136 tors. eta vs tors. theta energy: -85.815 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -1142.875499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.875499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.428775 (E_RNA) where: Base-Base interactions energy: -790.143 where: short stacking energy: -332.597 Base-Backbone interact. energy: -1.205 local terms energy: -354.081175 where: bonds (distance) C4'-P energy: -63.029 bonds (distance) P-C4' energy: -74.060 flat angles C4'-P-C4' energy: -79.317 flat angles P-C4'-P energy: -49.590 tors. eta vs tors. theta energy: -88.085 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -1113.825237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.825237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.961017 (E_RNA) where: Base-Base interactions energy: -779.565 where: short stacking energy: -317.326 Base-Backbone interact. energy: -0.869 local terms energy: -336.527477 where: bonds (distance) C4'-P energy: -58.067 bonds (distance) P-C4' energy: -64.373 flat angles C4'-P-C4' energy: -83.024 flat angles P-C4'-P energy: -46.504 tors. eta vs tors. theta energy: -84.559 Dist. restrs. and SS energy: 3.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -1025.736650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.736650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.841352 (E_RNA) where: Base-Base interactions energy: -714.835 where: short stacking energy: -302.992 Base-Backbone interact. energy: -1.088 local terms energy: -314.917976 where: bonds (distance) C4'-P energy: -70.042 bonds (distance) P-C4' energy: -62.807 flat angles C4'-P-C4' energy: -64.581 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -87.335 Dist. restrs. and SS energy: 5.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -988.250487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.250487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.957305 (E_RNA) where: Base-Base interactions energy: -691.965 where: short stacking energy: -277.623 Base-Backbone interact. energy: -1.652 local terms energy: -305.340759 where: bonds (distance) C4'-P energy: -71.182 bonds (distance) P-C4' energy: -61.388 flat angles C4'-P-C4' energy: -62.662 flat angles P-C4'-P energy: -43.156 tors. eta vs tors. theta energy: -66.953 Dist. restrs. and SS energy: 10.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -920.301640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.301640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.720435 (E_RNA) where: Base-Base interactions energy: -640.334 where: short stacking energy: -262.885 Base-Backbone interact. energy: -0.969 local terms energy: -292.417489 where: bonds (distance) C4'-P energy: -55.242 bonds (distance) P-C4' energy: -69.432 flat angles C4'-P-C4' energy: -58.987 flat angles P-C4'-P energy: -43.042 tors. eta vs tors. theta energy: -65.714 Dist. restrs. and SS energy: 13.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1380.112416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.112416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.575418 (E_RNA) where: Base-Base interactions energy: -996.091 where: short stacking energy: -393.008 Base-Backbone interact. energy: -2.870 local terms energy: -381.614333 where: bonds (distance) C4'-P energy: -72.692 bonds (distance) P-C4' energy: -73.839 flat angles C4'-P-C4' energy: -76.516 flat angles P-C4'-P energy: -52.407 tors. eta vs tors. theta energy: -106.160 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -1301.930780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.930780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.005241 (E_RNA) where: Base-Base interactions energy: -911.293 where: short stacking energy: -371.846 Base-Backbone interact. energy: -1.947 local terms energy: -391.764728 where: bonds (distance) C4'-P energy: -68.780 bonds (distance) P-C4' energy: -77.540 flat angles C4'-P-C4' energy: -85.329 flat angles P-C4'-P energy: -58.153 tors. eta vs tors. theta energy: -101.963 Dist. restrs. and SS energy: 3.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -1292.017470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.017470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.779100 (E_RNA) where: Base-Base interactions energy: -924.579 where: short stacking energy: -377.087 Base-Backbone interact. energy: -0.646 local terms energy: -368.554437 where: bonds (distance) C4'-P energy: -65.856 bonds (distance) P-C4' energy: -70.593 flat angles C4'-P-C4' energy: -82.650 flat angles P-C4'-P energy: -50.511 tors. eta vs tors. theta energy: -98.944 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -1252.208244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.208244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.002117 (E_RNA) where: Base-Base interactions energy: -883.418 where: short stacking energy: -354.495 Base-Backbone interact. energy: -2.865 local terms energy: -366.719010 where: bonds (distance) C4'-P energy: -60.278 bonds (distance) P-C4' energy: -71.622 flat angles C4'-P-C4' energy: -80.634 flat angles P-C4'-P energy: -62.295 tors. eta vs tors. theta energy: -91.890 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -1171.415294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.415294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.739919 (E_RNA) where: Base-Base interactions energy: -798.769 where: short stacking energy: -351.608 Base-Backbone interact. energy: -1.065 local terms energy: -372.906014 where: bonds (distance) C4'-P energy: -60.634 bonds (distance) P-C4' energy: -79.601 flat angles C4'-P-C4' energy: -84.955 flat angles P-C4'-P energy: -51.171 tors. eta vs tors. theta energy: -96.545 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -1154.144646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.144646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.338069 (E_RNA) where: Base-Base interactions energy: -829.563 where: short stacking energy: -340.098 Base-Backbone interact. energy: 0.839 local terms energy: -326.614984 where: bonds (distance) C4'-P energy: -55.609 bonds (distance) P-C4' energy: -65.512 flat angles C4'-P-C4' energy: -72.700 flat angles P-C4'-P energy: -50.224 tors. eta vs tors. theta energy: -82.570 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -1104.772006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.772006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.926350 (E_RNA) where: Base-Base interactions energy: -803.868 where: short stacking energy: -328.796 Base-Backbone interact. energy: -1.324 local terms energy: -307.734951 where: bonds (distance) C4'-P energy: -48.497 bonds (distance) P-C4' energy: -58.213 flat angles C4'-P-C4' energy: -76.588 flat angles P-C4'-P energy: -39.752 tors. eta vs tors. theta energy: -84.685 Dist. restrs. and SS energy: 8.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -1012.138423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.138423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.796155 (E_RNA) where: Base-Base interactions energy: -702.078 where: short stacking energy: -282.519 Base-Backbone interact. energy: 0.150 local terms energy: -312.868582 where: bonds (distance) C4'-P energy: -63.969 bonds (distance) P-C4' energy: -72.927 flat angles C4'-P-C4' energy: -57.103 flat angles P-C4'-P energy: -46.257 tors. eta vs tors. theta energy: -72.613 Dist. restrs. and SS energy: 2.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -1036.888315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.888315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.613033 (E_RNA) where: Base-Base interactions energy: -736.049 where: short stacking energy: -306.344 Base-Backbone interact. energy: 1.164 local terms energy: -310.728210 where: bonds (distance) C4'-P energy: -62.738 bonds (distance) P-C4' energy: -53.831 flat angles C4'-P-C4' energy: -75.440 flat angles P-C4'-P energy: -38.507 tors. eta vs tors. theta energy: -80.212 Dist. restrs. and SS energy: 8.725 (S_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: 478 Temperature: 1.350000 Total energy: -947.706715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.706715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.798185 (E_RNA) where: Base-Base interactions energy: -675.247 where: short stacking energy: -253.775 Base-Backbone interact. energy: 1.070 local terms energy: -278.621270 where: bonds (distance) C4'-P energy: -48.822 bonds (distance) P-C4' energy: -61.675 flat angles C4'-P-C4' energy: -72.649 flat angles P-C4'-P energy: -44.505 tors. eta vs tors. theta energy: -50.971 Dist. restrs. and SS energy: 5.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1378.067376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.067376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.419734 (E_RNA) where: Base-Base interactions energy: -971.084 where: short stacking energy: -393.093 Base-Backbone interact. energy: -2.322 local terms energy: -406.013596 where: bonds (distance) C4'-P energy: -75.995 bonds (distance) P-C4' energy: -82.002 flat angles C4'-P-C4' energy: -91.903 flat angles P-C4'-P energy: -50.905 tors. eta vs tors. theta energy: -105.209 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -1311.157769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.157769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.562649 (E_RNA) where: Base-Base interactions energy: -917.910 where: short stacking energy: -390.201 Base-Backbone interact. energy: -2.604 local terms energy: -393.048364 where: bonds (distance) C4'-P energy: -73.406 bonds (distance) P-C4' energy: -79.374 flat angles C4'-P-C4' energy: -83.069 flat angles P-C4'-P energy: -49.809 tors. eta vs tors. theta energy: -107.390 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -1262.217895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.217895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.708134 (E_RNA) where: Base-Base interactions energy: -907.502 where: short stacking energy: -366.135 Base-Backbone interact. energy: -1.917 local terms energy: -354.289691 where: bonds (distance) C4'-P energy: -75.268 bonds (distance) P-C4' energy: -68.286 flat angles C4'-P-C4' energy: -70.729 flat angles P-C4'-P energy: -50.618 tors. eta vs tors. theta energy: -89.389 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -1253.294535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.294535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.519677 (E_RNA) where: Base-Base interactions energy: -896.277 where: short stacking energy: -369.021 Base-Backbone interact. energy: -1.129 local terms energy: -358.113494 where: bonds (distance) C4'-P energy: -70.636 bonds (distance) P-C4' energy: -65.385 flat angles C4'-P-C4' energy: -81.808 flat angles P-C4'-P energy: -50.068 tors. eta vs tors. theta energy: -90.217 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -1186.808845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.808845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.569175 (E_RNA) where: Base-Base interactions energy: -828.512 where: short stacking energy: -346.555 Base-Backbone interact. energy: -0.914 local terms energy: -359.142719 where: bonds (distance) C4'-P energy: -81.274 bonds (distance) P-C4' energy: -68.277 flat angles C4'-P-C4' energy: -67.719 flat angles P-C4'-P energy: -45.226 tors. eta vs tors. theta energy: -96.647 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -1164.020639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.020639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.861683 (E_RNA) where: Base-Base interactions energy: -835.995 where: short stacking energy: -311.678 Base-Backbone interact. energy: -1.385 local terms energy: -332.481587 where: bonds (distance) C4'-P energy: -54.477 bonds (distance) P-C4' energy: -76.408 flat angles C4'-P-C4' energy: -77.006 flat angles P-C4'-P energy: -44.096 tors. eta vs tors. theta energy: -80.495 Dist. restrs. and SS energy: 5.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -1135.019870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.019870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.028426 (E_RNA) where: Base-Base interactions energy: -795.025 where: short stacking energy: -327.874 Base-Backbone interact. energy: -1.118 local terms energy: -340.885344 where: bonds (distance) C4'-P energy: -71.780 bonds (distance) P-C4' energy: -66.805 flat angles C4'-P-C4' energy: -68.501 flat angles P-C4'-P energy: -47.803 tors. eta vs tors. theta energy: -85.997 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -1043.783546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.783546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.059240 (E_RNA) where: Base-Base interactions energy: -719.165 where: short stacking energy: -296.808 Base-Backbone interact. energy: -1.307 local terms energy: -326.587862 where: bonds (distance) C4'-P energy: -68.812 bonds (distance) P-C4' energy: -70.777 flat angles C4'-P-C4' energy: -67.353 flat angles P-C4'-P energy: -33.618 tors. eta vs tors. theta energy: -86.028 Dist. restrs. and SS energy: 3.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -966.349293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.349293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.842399 (E_RNA) where: Base-Base interactions energy: -688.076 where: short stacking energy: -281.118 Base-Backbone interact. energy: -2.121 local terms energy: -287.645163 where: bonds (distance) C4'-P energy: -52.004 bonds (distance) P-C4' energy: -69.538 flat angles C4'-P-C4' energy: -66.829 flat angles P-C4'-P energy: -39.330 tors. eta vs tors. theta energy: -59.945 Dist. restrs. and SS energy: 11.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -944.167112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.167112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.533811 (E_RNA) where: Base-Base interactions energy: -674.607 where: short stacking energy: -274.732 Base-Backbone interact. energy: 0.395 local terms energy: -276.321902 where: bonds (distance) C4'-P energy: -43.996 bonds (distance) P-C4' energy: -56.458 flat angles C4'-P-C4' energy: -73.526 flat angles P-C4'-P energy: -40.436 tors. eta vs tors. theta energy: -61.906 Dist. restrs. and SS energy: 6.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -1389.142577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.142577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.127340 (E_RNA) where: Base-Base interactions energy: -984.737 where: short stacking energy: -398.911 Base-Backbone interact. energy: -2.951 local terms energy: -402.439156 where: bonds (distance) C4'-P energy: -78.004 bonds (distance) P-C4' energy: -76.435 flat angles C4'-P-C4' energy: -76.897 flat angles P-C4'-P energy: -57.210 tors. eta vs tors. theta energy: -113.892 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -1337.111778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.111778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.455653 (E_RNA) where: Base-Base interactions energy: -924.244 where: short stacking energy: -390.243 Base-Backbone interact. energy: -2.426 local terms energy: -412.785605 where: bonds (distance) C4'-P energy: -77.988 bonds (distance) P-C4' energy: -73.242 flat angles C4'-P-C4' energy: -89.418 flat angles P-C4'-P energy: -58.898 tors. eta vs tors. theta energy: -113.239 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -1283.622079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.622079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.468270 (E_RNA) where: Base-Base interactions energy: -912.558 where: short stacking energy: -378.825 Base-Backbone interact. energy: -2.720 local terms energy: -370.190086 where: bonds (distance) C4'-P energy: -70.295 bonds (distance) P-C4' energy: -68.280 flat angles C4'-P-C4' energy: -84.940 flat angles P-C4'-P energy: -49.620 tors. eta vs tors. theta energy: -97.055 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -1262.734609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.734609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.006488 (E_RNA) where: Base-Base interactions energy: -905.918 where: short stacking energy: -366.121 Base-Backbone interact. energy: -1.170 local terms energy: -356.917706 where: bonds (distance) C4'-P energy: -69.598 bonds (distance) P-C4' energy: -69.409 flat angles C4'-P-C4' energy: -75.422 flat angles P-C4'-P energy: -41.451 tors. eta vs tors. theta energy: -101.038 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -1182.316164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.316164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.385746 (E_RNA) where: Base-Base interactions energy: -850.452 where: short stacking energy: -339.934 Base-Backbone interact. energy: 0.476 local terms energy: -337.409897 where: bonds (distance) C4'-P energy: -55.561 bonds (distance) P-C4' energy: -70.653 flat angles C4'-P-C4' energy: -67.481 flat angles P-C4'-P energy: -52.521 tors. eta vs tors. theta energy: -91.194 Dist. restrs. and SS energy: 5.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -1144.806797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.806797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.596754 (E_RNA) where: Base-Base interactions energy: -833.196 where: short stacking energy: -351.366 Base-Backbone interact. energy: -1.763 local terms energy: -311.637753 where: bonds (distance) C4'-P energy: -54.417 bonds (distance) P-C4' energy: -60.891 flat angles C4'-P-C4' energy: -77.075 flat angles P-C4'-P energy: -41.738 tors. eta vs tors. theta energy: -77.516 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -1073.936362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.936362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.141086 (E_RNA) where: Base-Base interactions energy: -763.538 where: short stacking energy: -310.229 Base-Backbone interact. energy: -1.416 local terms energy: -314.187186 where: bonds (distance) C4'-P energy: -49.847 bonds (distance) P-C4' energy: -65.470 flat angles C4'-P-C4' energy: -74.223 flat angles P-C4'-P energy: -48.570 tors. eta vs tors. theta energy: -76.076 Dist. restrs. and SS energy: 5.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -1067.384016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.384016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.248291 (E_RNA) where: Base-Base interactions energy: -743.263 where: short stacking energy: -291.504 Base-Backbone interact. energy: -1.706 local terms energy: -323.279368 where: bonds (distance) C4'-P energy: -71.738 bonds (distance) P-C4' energy: -58.262 flat angles C4'-P-C4' energy: -69.044 flat angles P-C4'-P energy: -44.897 tors. eta vs tors. theta energy: -79.339 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -988.665731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.665731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.927784 (E_RNA) where: Base-Base interactions energy: -698.100 where: short stacking energy: -283.197 Base-Backbone interact. energy: 3.820 local terms energy: -299.648322 where: bonds (distance) C4'-P energy: -56.556 bonds (distance) P-C4' energy: -63.294 flat angles C4'-P-C4' energy: -56.929 flat angles P-C4'-P energy: -51.548 tors. eta vs tors. theta energy: -71.322 Dist. restrs. and SS energy: 5.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -911.459680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.459680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.288125 (E_RNA) where: Base-Base interactions energy: -649.285 where: short stacking energy: -257.715 Base-Backbone interact. energy: -2.447 local terms energy: -269.556878 where: bonds (distance) C4'-P energy: -59.682 bonds (distance) P-C4' energy: -49.516 flat angles C4'-P-C4' energy: -66.229 flat angles P-C4'-P energy: -36.219 tors. eta vs tors. theta energy: -57.912 Dist. restrs. and SS energy: 9.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1375.530149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.530149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.380575 (E_RNA) where: Base-Base interactions energy: -979.870 where: short stacking energy: -397.830 Base-Backbone interact. energy: -2.486 local terms energy: -394.024271 where: bonds (distance) C4'-P energy: -67.221 bonds (distance) P-C4' energy: -80.832 flat angles C4'-P-C4' energy: -83.888 flat angles P-C4'-P energy: -52.615 tors. eta vs tors. theta energy: -109.468 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -1334.387191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.387191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.486619 (E_RNA) where: Base-Base interactions energy: -945.648 where: short stacking energy: -380.926 Base-Backbone interact. energy: -3.198 local terms energy: -388.640391 where: bonds (distance) C4'-P energy: -72.600 bonds (distance) P-C4' energy: -77.107 flat angles C4'-P-C4' energy: -79.095 flat angles P-C4'-P energy: -54.930 tors. eta vs tors. theta energy: -104.907 Dist. restrs. and SS energy: 3.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -1263.425653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.425653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.467791 (E_RNA) where: Base-Base interactions energy: -881.606 where: short stacking energy: -379.133 Base-Backbone interact. energy: -1.871 local terms energy: -380.990899 where: bonds (distance) C4'-P energy: -69.569 bonds (distance) P-C4' energy: -74.637 flat angles C4'-P-C4' energy: -83.678 flat angles P-C4'-P energy: -56.413 tors. eta vs tors. theta energy: -96.695 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -1254.367419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.367419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.373109 (E_RNA) where: Base-Base interactions energy: -902.936 where: short stacking energy: -373.744 Base-Backbone interact. energy: 1.013 local terms energy: -353.449440 where: bonds (distance) C4'-P energy: -63.414 bonds (distance) P-C4' energy: -70.541 flat angles C4'-P-C4' energy: -72.091 flat angles P-C4'-P energy: -49.696 tors. eta vs tors. theta energy: -97.708 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -1173.950126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.950126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.615038 (E_RNA) where: Base-Base interactions energy: -818.414 where: short stacking energy: -331.862 Base-Backbone interact. energy: 1.387 local terms energy: -361.587967 where: bonds (distance) C4'-P energy: -74.179 bonds (distance) P-C4' energy: -67.472 flat angles C4'-P-C4' energy: -75.932 flat angles P-C4'-P energy: -52.614 tors. eta vs tors. theta energy: -91.391 Dist. restrs. and SS energy: 4.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -1128.170650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.170650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.284247 (E_RNA) where: Base-Base interactions energy: -784.870 where: short stacking energy: -327.343 Base-Backbone interact. energy: -1.406 local terms energy: -345.007968 where: bonds (distance) C4'-P energy: -66.257 bonds (distance) P-C4' energy: -62.535 flat angles C4'-P-C4' energy: -74.438 flat angles P-C4'-P energy: -49.995 tors. eta vs tors. theta energy: -91.782 Dist. restrs. and SS energy: 3.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -1089.532043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.532043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.668986 (E_RNA) where: Base-Base interactions energy: -748.022 where: short stacking energy: -310.637 Base-Backbone interact. energy: -1.234 local terms energy: -343.412729 where: bonds (distance) C4'-P energy: -72.538 bonds (distance) P-C4' energy: -65.560 flat angles C4'-P-C4' energy: -82.873 flat angles P-C4'-P energy: -44.187 tors. eta vs tors. theta energy: -78.255 Dist. restrs. and SS energy: 3.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -1045.304560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.304560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.593923 (E_RNA) where: Base-Base interactions energy: -726.538 where: short stacking energy: -301.667 Base-Backbone interact. energy: -1.096 local terms energy: -318.959689 where: bonds (distance) C4'-P energy: -67.717 bonds (distance) P-C4' energy: -55.935 flat angles C4'-P-C4' energy: -74.252 flat angles P-C4'-P energy: -42.521 tors. eta vs tors. theta energy: -78.535 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -1014.275417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.275417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.272692 (E_RNA) where: Base-Base interactions energy: -684.712 where: short stacking energy: -293.209 Base-Backbone interact. energy: -1.390 local terms energy: -331.169915 where: bonds (distance) C4'-P energy: -57.206 bonds (distance) P-C4' energy: -64.859 flat angles C4'-P-C4' energy: -71.468 flat angles P-C4'-P energy: -52.307 tors. eta vs tors. theta energy: -85.330 Dist. restrs. and SS energy: 2.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -928.588727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.588727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.717186 (E_RNA) where: Base-Base interactions energy: -647.675 where: short stacking energy: -230.418 Base-Backbone interact. energy: -1.123 local terms energy: -289.919372 where: bonds (distance) C4'-P energy: -66.800 bonds (distance) P-C4' energy: -55.595 flat angles C4'-P-C4' energy: -61.796 flat angles P-C4'-P energy: -55.532 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 10.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -1367.971463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.971463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.056379 (E_RNA) where: Base-Base interactions energy: -978.636 where: short stacking energy: -404.291 Base-Backbone interact. energy: -1.723 local terms energy: -388.696768 where: bonds (distance) C4'-P energy: -67.838 bonds (distance) P-C4' energy: -70.264 flat angles C4'-P-C4' energy: -90.641 flat angles P-C4'-P energy: -53.233 tors. eta vs tors. theta energy: -106.721 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -1314.650493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.650493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.406878 (E_RNA) where: Base-Base interactions energy: -919.612 where: short stacking energy: -390.920 Base-Backbone interact. energy: -2.566 local terms energy: -395.228389 where: bonds (distance) C4'-P energy: -68.815 bonds (distance) P-C4' energy: -81.560 flat angles C4'-P-C4' energy: -75.554 flat angles P-C4'-P energy: -61.069 tors. eta vs tors. theta energy: -108.230 Dist. restrs. and SS energy: 2.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -1284.147866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.147866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.757937 (E_RNA) where: Base-Base interactions energy: -884.815 where: short stacking energy: -386.890 Base-Backbone interact. energy: -1.023 local terms energy: -399.920385 where: bonds (distance) C4'-P energy: -73.052 bonds (distance) P-C4' energy: -78.837 flat angles C4'-P-C4' energy: -83.125 flat angles P-C4'-P energy: -58.286 tors. eta vs tors. theta energy: -106.621 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -1240.837236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.837236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.888011 (E_RNA) where: Base-Base interactions energy: -889.703 where: short stacking energy: -372.627 Base-Backbone interact. energy: -2.596 local terms energy: -349.589435 where: bonds (distance) C4'-P energy: -69.032 bonds (distance) P-C4' energy: -47.163 flat angles C4'-P-C4' energy: -76.607 flat angles P-C4'-P energy: -62.142 tors. eta vs tors. theta energy: -94.645 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -1197.333627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.333627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.600910 (E_RNA) where: Base-Base interactions energy: -859.620 where: short stacking energy: -344.783 Base-Backbone interact. energy: -3.181 local terms energy: -341.799829 where: bonds (distance) C4'-P energy: -69.033 bonds (distance) P-C4' energy: -52.635 flat angles C4'-P-C4' energy: -78.927 flat angles P-C4'-P energy: -46.760 tors. eta vs tors. theta energy: -94.445 Dist. restrs. and SS energy: 7.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -1138.659559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.659559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.916510 (E_RNA) where: Base-Base interactions energy: -776.589 where: short stacking energy: -326.094 Base-Backbone interact. energy: -2.247 local terms energy: -362.079722 where: bonds (distance) C4'-P energy: -70.162 bonds (distance) P-C4' energy: -60.376 flat angles C4'-P-C4' energy: -81.111 flat angles P-C4'-P energy: -64.032 tors. eta vs tors. theta energy: -86.398 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -1086.192041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.192041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.538830 (E_RNA) where: Base-Base interactions energy: -758.552 where: short stacking energy: -308.328 Base-Backbone interact. energy: -2.619 local terms energy: -326.367398 where: bonds (distance) C4'-P energy: -70.897 bonds (distance) P-C4' energy: -69.812 flat angles C4'-P-C4' energy: -64.783 flat angles P-C4'-P energy: -34.537 tors. eta vs tors. theta energy: -86.339 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -1051.256772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.256772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.045735 (E_RNA) where: Base-Base interactions energy: -744.849 where: short stacking energy: -298.281 Base-Backbone interact. energy: -0.648 local terms energy: -310.549332 where: bonds (distance) C4'-P energy: -60.356 bonds (distance) P-C4' energy: -69.042 flat angles C4'-P-C4' energy: -65.436 flat angles P-C4'-P energy: -43.909 tors. eta vs tors. theta energy: -71.806 Dist. restrs. and SS energy: 4.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -1011.234945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.234945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.692114 (E_RNA) where: Base-Base interactions energy: -726.755 where: short stacking energy: -283.706 Base-Backbone interact. energy: 0.133 local terms energy: -287.070275 where: bonds (distance) C4'-P energy: -49.401 bonds (distance) P-C4' energy: -74.327 flat angles C4'-P-C4' energy: -55.952 flat angles P-C4'-P energy: -37.136 tors. eta vs tors. theta energy: -70.254 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -959.370462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.370462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.750335 (E_RNA) where: Base-Base interactions energy: -684.556 where: short stacking energy: -286.285 Base-Backbone interact. energy: -0.381 local terms energy: -277.813208 where: bonds (distance) C4'-P energy: -63.618 bonds (distance) P-C4' energy: -40.744 flat angles C4'-P-C4' energy: -65.745 flat angles P-C4'-P energy: -38.025 tors. eta vs tors. theta energy: -69.681 Dist. restrs. and SS energy: 3.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -1369.085481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.085481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.918674 (E_RNA) where: Base-Base interactions energy: -974.333 where: short stacking energy: -405.965 Base-Backbone interact. energy: -2.605 local terms energy: -392.980644 where: bonds (distance) C4'-P energy: -70.843 bonds (distance) P-C4' energy: -76.245 flat angles C4'-P-C4' energy: -83.210 flat angles P-C4'-P energy: -50.573 tors. eta vs tors. theta energy: -112.109 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -1308.453411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.453411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.570343 (E_RNA) where: Base-Base interactions energy: -927.669 where: short stacking energy: -385.703 Base-Backbone interact. energy: 0.057 local terms energy: -382.958566 where: bonds (distance) C4'-P energy: -63.121 bonds (distance) P-C4' energy: -74.979 flat angles C4'-P-C4' energy: -82.235 flat angles P-C4'-P energy: -56.483 tors. eta vs tors. theta energy: -106.141 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -1275.042676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.042676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.844087 (E_RNA) where: Base-Base interactions energy: -886.963 where: short stacking energy: -374.635 Base-Backbone interact. energy: 1.010 local terms energy: -390.891168 where: bonds (distance) C4'-P energy: -65.746 bonds (distance) P-C4' energy: -77.658 flat angles C4'-P-C4' energy: -84.414 flat angles P-C4'-P energy: -56.122 tors. eta vs tors. theta energy: -106.951 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -1233.689870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.689870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.790083 (E_RNA) where: Base-Base interactions energy: -890.838 where: short stacking energy: -355.584 Base-Backbone interact. energy: -0.637 local terms energy: -343.314963 where: bonds (distance) C4'-P energy: -54.491 bonds (distance) P-C4' energy: -79.309 flat angles C4'-P-C4' energy: -81.292 flat angles P-C4'-P energy: -38.437 tors. eta vs tors. theta energy: -89.787 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -1177.632314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.632314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.760629 (E_RNA) where: Base-Base interactions energy: -843.370 where: short stacking energy: -333.941 Base-Backbone interact. energy: 1.179 local terms energy: -345.569549 where: bonds (distance) C4'-P energy: -69.361 bonds (distance) P-C4' energy: -56.688 flat angles C4'-P-C4' energy: -72.542 flat angles P-C4'-P energy: -56.288 tors. eta vs tors. theta energy: -90.691 Dist. restrs. and SS energy: 10.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -1125.219480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.219480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.637031 (E_RNA) where: Base-Base interactions energy: -782.096 where: short stacking energy: -331.397 Base-Backbone interact. energy: -0.756 local terms energy: -343.784913 where: bonds (distance) C4'-P energy: -65.485 bonds (distance) P-C4' energy: -61.131 flat angles C4'-P-C4' energy: -73.932 flat angles P-C4'-P energy: -51.544 tors. eta vs tors. theta energy: -91.693 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -1076.335299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.335299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.783823 (E_RNA) where: Base-Base interactions energy: -744.553 where: short stacking energy: -321.102 Base-Backbone interact. energy: -1.638 local terms energy: -333.592291 where: bonds (distance) C4'-P energy: -60.406 bonds (distance) P-C4' energy: -61.854 flat angles C4'-P-C4' energy: -82.454 flat angles P-C4'-P energy: -39.650 tors. eta vs tors. theta energy: -89.229 Dist. restrs. and SS energy: 3.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -1015.719085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.719085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.938370 (E_RNA) where: Base-Base interactions energy: -729.628 where: short stacking energy: -296.097 Base-Backbone interact. energy: -0.635 local terms energy: -288.675560 where: bonds (distance) C4'-P energy: -56.646 bonds (distance) P-C4' energy: -64.732 flat angles C4'-P-C4' energy: -60.904 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -77.092 Dist. restrs. and SS energy: 3.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -1006.215919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.215919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.720079 (E_RNA) where: Base-Base interactions energy: -718.842 where: short stacking energy: -278.752 Base-Backbone interact. energy: -0.465 local terms energy: -291.412402 where: bonds (distance) C4'-P energy: -54.443 bonds (distance) P-C4' energy: -72.350 flat angles C4'-P-C4' energy: -53.783 flat angles P-C4'-P energy: -44.239 tors. eta vs tors. theta energy: -66.597 Dist. restrs. and SS energy: 4.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -956.718697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.718697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.118310 (E_RNA) where: Base-Base interactions energy: -662.475 where: short stacking energy: -251.367 Base-Backbone interact. energy: 1.960 local terms energy: -299.603976 where: bonds (distance) C4'-P energy: -54.501 bonds (distance) P-C4' energy: -74.218 flat angles C4'-P-C4' energy: -59.383 flat angles P-C4'-P energy: -44.948 tors. eta vs tors. theta energy: -66.553 Dist. restrs. and SS energy: 3.400 (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: 5 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -1358.889246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.889246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.677054 (E_RNA) where: Base-Base interactions energy: -984.936 where: short stacking energy: -405.953 Base-Backbone interact. energy: 0.182 local terms energy: -374.922745 where: bonds (distance) C4'-P energy: -72.927 bonds (distance) P-C4' energy: -62.969 flat angles C4'-P-C4' energy: -85.311 flat angles P-C4'-P energy: -47.467 tors. eta vs tors. theta energy: -106.249 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -1306.044466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.044466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.086314 (E_RNA) where: Base-Base interactions energy: -934.359 where: short stacking energy: -383.535 Base-Backbone interact. energy: -1.328 local terms energy: -373.399384 where: bonds (distance) C4'-P energy: -70.687 bonds (distance) P-C4' energy: -63.526 flat angles C4'-P-C4' energy: -71.982 flat angles P-C4'-P energy: -62.655 tors. eta vs tors. theta energy: -104.549 Dist. restrs. and SS energy: 3.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -1289.503708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.503708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.447041 (E_RNA) where: Base-Base interactions energy: -896.428 where: short stacking energy: -369.656 Base-Backbone interact. energy: -2.867 local terms energy: -395.151993 where: bonds (distance) C4'-P energy: -69.960 bonds (distance) P-C4' energy: -69.827 flat angles C4'-P-C4' energy: -91.444 flat angles P-C4'-P energy: -53.650 tors. eta vs tors. theta energy: -110.271 Dist. restrs. and SS energy: 4.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -1257.139326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.139326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.662709 (E_RNA) where: Base-Base interactions energy: -893.999 where: short stacking energy: -372.785 Base-Backbone interact. energy: -1.793 local terms energy: -363.870560 where: bonds (distance) C4'-P energy: -66.736 bonds (distance) P-C4' energy: -70.001 flat angles C4'-P-C4' energy: -78.538 flat angles P-C4'-P energy: -53.688 tors. eta vs tors. theta energy: -94.908 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -1156.986322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.986322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.477875 (E_RNA) where: Base-Base interactions energy: -832.353 where: short stacking energy: -324.633 Base-Backbone interact. energy: 0.497 local terms energy: -336.621868 where: bonds (distance) C4'-P energy: -69.269 bonds (distance) P-C4' energy: -67.240 flat angles C4'-P-C4' energy: -69.432 flat angles P-C4'-P energy: -36.546 tors. eta vs tors. theta energy: -94.134 Dist. restrs. and SS energy: 11.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -1126.721063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.721063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.055358 (E_RNA) where: Base-Base interactions energy: -782.143 where: short stacking energy: -318.494 Base-Backbone interact. energy: -1.324 local terms energy: -345.588377 where: bonds (distance) C4'-P energy: -62.608 bonds (distance) P-C4' energy: -64.864 flat angles C4'-P-C4' energy: -76.535 flat angles P-C4'-P energy: -48.392 tors. eta vs tors. theta energy: -93.189 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -1032.954047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.954047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.473057 (E_RNA) where: Base-Base interactions energy: -725.164 where: short stacking energy: -308.008 Base-Backbone interact. energy: -4.845 local terms energy: -306.464016 where: bonds (distance) C4'-P energy: -55.055 bonds (distance) P-C4' energy: -65.321 flat angles C4'-P-C4' energy: -66.803 flat angles P-C4'-P energy: -43.081 tors. eta vs tors. theta energy: -76.205 Dist. restrs. and SS energy: 3.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -1077.438389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.438389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.602056 (E_RNA) where: Base-Base interactions energy: -761.651 where: short stacking energy: -304.533 Base-Backbone interact. energy: -0.154 local terms energy: -317.797216 where: bonds (distance) C4'-P energy: -61.984 bonds (distance) P-C4' energy: -64.950 flat angles C4'-P-C4' energy: -70.674 flat angles P-C4'-P energy: -51.011 tors. eta vs tors. theta energy: -69.179 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -1003.492134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.492134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.519683 (E_RNA) where: Base-Base interactions energy: -702.212 where: short stacking energy: -272.981 Base-Backbone interact. energy: -0.172 local terms energy: -307.136340 where: bonds (distance) C4'-P energy: -63.129 bonds (distance) P-C4' energy: -55.482 flat angles C4'-P-C4' energy: -73.574 flat angles P-C4'-P energy: -44.065 tors. eta vs tors. theta energy: -70.885 Dist. restrs. and SS energy: 6.028 (S_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: 484 Temperature: 1.350000 Total energy: -962.115618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.115618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.777811 (E_RNA) where: Base-Base interactions energy: -679.557 where: short stacking energy: -273.488 Base-Backbone interact. energy: 1.130 local terms energy: -285.350764 where: bonds (distance) C4'-P energy: -66.086 bonds (distance) P-C4' energy: -61.729 flat angles C4'-P-C4' energy: -65.529 flat angles P-C4'-P energy: -33.447 tors. eta vs tors. theta energy: -58.560 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -1416.274591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.274591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.617708 (E_RNA) where: Base-Base interactions energy: -1015.048 where: short stacking energy: -413.471 Base-Backbone interact. energy: 1.076 local terms energy: -402.645806 where: bonds (distance) C4'-P energy: -82.888 bonds (distance) P-C4' energy: -79.280 flat angles C4'-P-C4' energy: -77.892 flat angles P-C4'-P energy: -54.523 tors. eta vs tors. theta energy: -108.062 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -1326.490625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.490625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.122248 (E_RNA) where: Base-Base interactions energy: -921.135 where: short stacking energy: -403.656 Base-Backbone interact. energy: -1.092 local terms energy: -409.895267 where: bonds (distance) C4'-P energy: -77.025 bonds (distance) P-C4' energy: -72.890 flat angles C4'-P-C4' energy: -89.218 flat angles P-C4'-P energy: -51.805 tors. eta vs tors. theta energy: -118.958 Dist. restrs. and SS energy: 5.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -1285.953992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.953992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.850801 (E_RNA) where: Base-Base interactions energy: -872.231 where: short stacking energy: -384.933 Base-Backbone interact. energy: -1.535 local terms energy: -418.084056 where: bonds (distance) C4'-P energy: -74.224 bonds (distance) P-C4' energy: -81.698 flat angles C4'-P-C4' energy: -86.792 flat angles P-C4'-P energy: -60.805 tors. eta vs tors. theta energy: -114.566 Dist. restrs. and SS energy: 5.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -1258.538066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.538066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.368130 (E_RNA) where: Base-Base interactions energy: -892.085 where: short stacking energy: -349.356 Base-Backbone interact. energy: -0.746 local terms energy: -368.537027 where: bonds (distance) C4'-P energy: -70.194 bonds (distance) P-C4' energy: -77.510 flat angles C4'-P-C4' energy: -76.730 flat angles P-C4'-P energy: -51.703 tors. eta vs tors. theta energy: -92.400 Dist. restrs. and SS energy: 2.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -1169.059686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.059686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.185477 (E_RNA) where: Base-Base interactions energy: -839.395 where: short stacking energy: -332.725 Base-Backbone interact. energy: -0.894 local terms energy: -337.896605 where: bonds (distance) C4'-P energy: -71.304 bonds (distance) P-C4' energy: -74.086 flat angles C4'-P-C4' energy: -64.201 flat angles P-C4'-P energy: -47.516 tors. eta vs tors. theta energy: -80.790 Dist. restrs. and SS energy: 9.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -1120.282543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.282543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.363826 (E_RNA) where: Base-Base interactions energy: -785.671 where: short stacking energy: -347.892 Base-Backbone interact. energy: -0.772 local terms energy: -334.920555 where: bonds (distance) C4'-P energy: -60.876 bonds (distance) P-C4' energy: -69.696 flat angles C4'-P-C4' energy: -70.919 flat angles P-C4'-P energy: -51.047 tors. eta vs tors. theta energy: -82.383 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -1067.134116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.134116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.758823 (E_RNA) where: Base-Base interactions energy: -763.059 where: short stacking energy: -307.540 Base-Backbone interact. energy: 1.659 local terms energy: -308.359377 where: bonds (distance) C4'-P energy: -58.980 bonds (distance) P-C4' energy: -66.050 flat angles C4'-P-C4' energy: -62.813 flat angles P-C4'-P energy: -47.435 tors. eta vs tors. theta energy: -73.082 Dist. restrs. and SS energy: 2.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -1073.687781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.687781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.519417 (E_RNA) where: Base-Base interactions energy: -789.809 where: short stacking energy: -327.573 Base-Backbone interact. energy: -2.576 local terms energy: -286.133842 where: bonds (distance) C4'-P energy: -55.107 bonds (distance) P-C4' energy: -47.372 flat angles C4'-P-C4' energy: -60.210 flat angles P-C4'-P energy: -34.384 tors. eta vs tors. theta energy: -89.061 Dist. restrs. and SS energy: 4.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -976.254472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.254472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.302107 (E_RNA) where: Base-Base interactions energy: -659.749 where: short stacking energy: -273.348 Base-Backbone interact. energy: -1.623 local terms energy: -324.929959 where: bonds (distance) C4'-P energy: -64.277 bonds (distance) P-C4' energy: -73.020 flat angles C4'-P-C4' energy: -66.445 flat angles P-C4'-P energy: -46.632 tors. eta vs tors. theta energy: -74.556 Dist. restrs. and SS energy: 10.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -925.276287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.276287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.040415 (E_RNA) where: Base-Base interactions energy: -648.857 where: short stacking energy: -258.024 Base-Backbone interact. energy: 2.382 local terms energy: -283.565268 where: bonds (distance) C4'-P energy: -64.610 bonds (distance) P-C4' energy: -64.114 flat angles C4'-P-C4' energy: -64.709 flat angles P-C4'-P energy: -39.384 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 4.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -1395.180024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.180024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.568505 (E_RNA) where: Base-Base interactions energy: -979.424 where: short stacking energy: -416.449 Base-Backbone interact. energy: -2.630 local terms energy: -414.514384 where: bonds (distance) C4'-P energy: -81.822 bonds (distance) P-C4' energy: -73.402 flat angles C4'-P-C4' energy: -89.868 flat angles P-C4'-P energy: -57.771 tors. eta vs tors. theta energy: -111.651 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -1308.713687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.713687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.223832 (E_RNA) where: Base-Base interactions energy: -926.780 where: short stacking energy: -388.433 Base-Backbone interact. energy: -1.908 local terms energy: -383.535562 where: bonds (distance) C4'-P energy: -69.894 bonds (distance) P-C4' energy: -66.514 flat angles C4'-P-C4' energy: -81.641 flat angles P-C4'-P energy: -51.190 tors. eta vs tors. theta energy: -114.296 Dist. restrs. and SS energy: 3.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -1280.521189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.521189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.578349 (E_RNA) where: Base-Base interactions energy: -883.957 where: short stacking energy: -394.710 Base-Backbone interact. energy: -0.287 local terms energy: -402.334132 where: bonds (distance) C4'-P energy: -78.154 bonds (distance) P-C4' energy: -82.968 flat angles C4'-P-C4' energy: -80.761 flat angles P-C4'-P energy: -51.153 tors. eta vs tors. theta energy: -109.298 Dist. restrs. and SS energy: 6.057 (S_DIST_RNA) chem. 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: -1251.701207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.701207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.695776 (E_RNA) where: Base-Base interactions energy: -891.630 where: short stacking energy: -359.228 Base-Backbone interact. energy: 0.191 local terms energy: -362.256148 where: bonds (distance) C4'-P energy: -70.314 bonds (distance) P-C4' energy: -69.417 flat angles C4'-P-C4' energy: -81.823 flat angles P-C4'-P energy: -44.546 tors. eta vs tors. theta energy: -96.157 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -1196.124017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.124017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.853625 (E_RNA) where: Base-Base interactions energy: -862.809 where: short stacking energy: -361.683 Base-Backbone interact. energy: -0.779 local terms energy: -345.265486 where: bonds (distance) C4'-P energy: -69.125 bonds (distance) P-C4' energy: -65.240 flat angles C4'-P-C4' energy: -70.405 flat angles P-C4'-P energy: -50.937 tors. eta vs tors. theta energy: -89.559 Dist. restrs. and SS energy: 12.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -1140.251809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.251809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.678913 (E_RNA) where: Base-Base interactions energy: -809.628 where: short stacking energy: -323.643 Base-Backbone interact. energy: -0.235 local terms energy: -333.815387 where: bonds (distance) C4'-P energy: -69.039 bonds (distance) P-C4' energy: -62.856 flat angles C4'-P-C4' energy: -69.517 flat angles P-C4'-P energy: -40.477 tors. eta vs tors. theta energy: -91.927 Dist. restrs. and SS energy: 3.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -1050.292471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.292471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.500059 (E_RNA) where: Base-Base interactions energy: -738.381 where: short stacking energy: -304.861 Base-Backbone interact. energy: 0.608 local terms energy: -320.727161 where: bonds (distance) C4'-P energy: -65.366 bonds (distance) P-C4' energy: -65.242 flat angles C4'-P-C4' energy: -64.468 flat angles P-C4'-P energy: -47.482 tors. eta vs tors. theta energy: -78.169 Dist. restrs. and SS energy: 8.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -1072.926045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.926045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.681679 (E_RNA) where: Base-Base interactions energy: -760.291 where: short stacking energy: -308.322 Base-Backbone interact. energy: 0.290 local terms energy: -315.681072 where: bonds (distance) C4'-P energy: -54.169 bonds (distance) P-C4' energy: -64.278 flat angles C4'-P-C4' energy: -67.843 flat angles P-C4'-P energy: -48.522 tors. eta vs tors. theta energy: -80.870 Dist. restrs. and SS energy: 2.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -1002.478589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.478589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.087067 (E_RNA) where: Base-Base interactions energy: -710.665 where: short stacking energy: -294.438 Base-Backbone interact. energy: 0.811 local terms energy: -295.232787 where: bonds (distance) C4'-P energy: -54.052 bonds (distance) P-C4' energy: -64.429 flat angles C4'-P-C4' energy: -67.486 flat angles P-C4'-P energy: -33.634 tors. eta vs tors. theta energy: -75.631 Dist. restrs. and SS energy: 2.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -930.784836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.784836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.812679 (E_RNA) where: Base-Base interactions energy: -661.537 where: short stacking energy: -275.763 Base-Backbone interact. energy: -1.272 local terms energy: -274.003810 where: bonds (distance) C4'-P energy: -58.700 bonds (distance) P-C4' energy: -52.679 flat angles C4'-P-C4' energy: -62.410 flat angles P-C4'-P energy: -35.100 tors. eta vs tors. theta energy: -65.114 Dist. restrs. and SS energy: 6.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -1385.916462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.916462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.057720 (E_RNA) where: Base-Base interactions energy: -980.688 where: short stacking energy: -412.791 Base-Backbone interact. energy: -4.054 local terms energy: -402.315733 where: bonds (distance) C4'-P energy: -73.444 bonds (distance) P-C4' energy: -74.171 flat angles C4'-P-C4' energy: -78.900 flat angles P-C4'-P energy: -66.628 tors. eta vs tors. theta energy: -109.173 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -1310.939557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.939557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.977534 (E_RNA) where: Base-Base interactions energy: -907.485 where: short stacking energy: -397.009 Base-Backbone interact. energy: -0.626 local terms energy: -409.866401 where: bonds (distance) C4'-P energy: -73.199 bonds (distance) P-C4' energy: -82.185 flat angles C4'-P-C4' energy: -90.759 flat angles P-C4'-P energy: -53.054 tors. eta vs tors. theta energy: -110.670 Dist. restrs. and SS energy: 7.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -1276.413832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.413832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.936678 (E_RNA) where: Base-Base interactions energy: -899.825 where: short stacking energy: -368.468 Base-Backbone interact. energy: 0.577 local terms energy: -379.688823 where: bonds (distance) C4'-P energy: -71.606 bonds (distance) P-C4' energy: -73.656 flat angles C4'-P-C4' energy: -74.247 flat angles P-C4'-P energy: -53.397 tors. eta vs tors. theta energy: -106.782 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -1258.146279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.146279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.491350 (E_RNA) where: Base-Base interactions energy: -888.223 where: short stacking energy: -358.882 Base-Backbone interact. energy: -1.139 local terms energy: -370.128516 where: bonds (distance) C4'-P energy: -61.683 bonds (distance) P-C4' energy: -74.679 flat angles C4'-P-C4' energy: -80.849 flat angles P-C4'-P energy: -51.734 tors. eta vs tors. theta energy: -101.185 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -1210.717745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.717745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.430664 (E_RNA) where: Base-Base interactions energy: -853.521 where: short stacking energy: -366.633 Base-Backbone interact. energy: -2.411 local terms energy: -360.499004 where: bonds (distance) C4'-P energy: -58.938 bonds (distance) P-C4' energy: -73.504 flat angles C4'-P-C4' energy: -72.124 flat angles P-C4'-P energy: -55.835 tors. eta vs tors. theta energy: -100.098 Dist. restrs. and SS energy: 5.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -1151.202331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.202331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.487535 (E_RNA) where: Base-Base interactions energy: -822.897 where: short stacking energy: -331.128 Base-Backbone interact. energy: -0.521 local terms energy: -331.069597 where: bonds (distance) C4'-P energy: -52.058 bonds (distance) P-C4' energy: -54.731 flat angles C4'-P-C4' energy: -74.170 flat angles P-C4'-P energy: -53.687 tors. eta vs tors. theta energy: -96.424 Dist. restrs. and SS energy: 3.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -1081.123284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.123284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.465719 (E_RNA) where: Base-Base interactions energy: -754.280 where: short stacking energy: -316.910 Base-Backbone interact. energy: -1.174 local terms energy: -333.012546 where: bonds (distance) C4'-P energy: -68.600 bonds (distance) P-C4' energy: -67.457 flat angles C4'-P-C4' energy: -70.506 flat angles P-C4'-P energy: -45.336 tors. eta vs tors. theta energy: -81.114 Dist. restrs. and SS energy: 7.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -1078.184236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.184236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.842272 (E_RNA) where: Base-Base interactions energy: -750.682 where: short stacking energy: -309.128 Base-Backbone interact. energy: 2.694 local terms energy: -332.854434 where: bonds (distance) C4'-P energy: -65.128 bonds (distance) P-C4' energy: -72.352 flat angles C4'-P-C4' energy: -74.237 flat angles P-C4'-P energy: -39.887 tors. eta vs tors. theta energy: -81.251 Dist. restrs. and SS energy: 2.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -959.293554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.293554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.915611 (E_RNA) where: Base-Base interactions energy: -676.636 where: short stacking energy: -279.039 Base-Backbone interact. energy: -2.173 local terms energy: -288.107162 where: bonds (distance) C4'-P energy: -61.460 bonds (distance) P-C4' energy: -56.080 flat angles C4'-P-C4' energy: -68.486 flat angles P-C4'-P energy: -30.329 tors. eta vs tors. theta energy: -71.753 Dist. restrs. and SS energy: 7.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -972.727041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.727041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.434196 (E_RNA) where: Base-Base interactions energy: -698.573 where: short stacking energy: -279.139 Base-Backbone interact. energy: 1.339 local terms energy: -290.201067 where: bonds (distance) C4'-P energy: -67.517 bonds (distance) P-C4' energy: -58.197 flat angles C4'-P-C4' energy: -56.007 flat angles P-C4'-P energy: -43.813 tors. eta vs tors. theta energy: -64.667 Dist. restrs. and SS energy: 14.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -1386.831058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.831058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.856605 (E_RNA) where: Base-Base interactions energy: -972.602 where: short stacking energy: -392.080 Base-Backbone interact. energy: -1.623 local terms energy: -413.632419 where: bonds (distance) C4'-P energy: -82.954 bonds (distance) P-C4' energy: -72.641 flat angles C4'-P-C4' energy: -90.351 flat angles P-C4'-P energy: -60.671 tors. eta vs tors. theta energy: -107.014 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -1311.220214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.220214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.882042 (E_RNA) where: Base-Base interactions energy: -924.119 where: short stacking energy: -389.408 Base-Backbone interact. energy: -1.290 local terms energy: -391.473130 where: bonds (distance) C4'-P energy: -67.553 bonds (distance) P-C4' energy: -74.812 flat angles C4'-P-C4' energy: -88.001 flat angles P-C4'-P energy: -58.508 tors. eta vs tors. theta energy: -102.599 Dist. restrs. and SS energy: 5.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -1283.438736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.438736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.536934 (E_RNA) where: Base-Base interactions energy: -902.424 where: short stacking energy: -378.626 Base-Backbone interact. energy: -1.711 local terms energy: -383.401447 where: bonds (distance) C4'-P energy: -67.323 bonds (distance) P-C4' energy: -75.752 flat angles C4'-P-C4' energy: -83.040 flat angles P-C4'-P energy: -51.327 tors. eta vs tors. theta energy: -105.960 Dist. restrs. and SS energy: 4.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -1279.673111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.673111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.919558 (E_RNA) where: Base-Base interactions energy: -897.943 where: short stacking energy: -376.270 Base-Backbone interact. energy: -1.132 local terms energy: -381.844135 where: bonds (distance) C4'-P energy: -68.089 bonds (distance) P-C4' energy: -74.477 flat angles C4'-P-C4' energy: -93.640 flat angles P-C4'-P energy: -46.781 tors. eta vs tors. theta energy: -98.857 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -1219.081245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.081245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.278958 (E_RNA) where: Base-Base interactions energy: -856.874 where: short stacking energy: -362.523 Base-Backbone interact. energy: -2.400 local terms energy: -364.005470 where: bonds (distance) C4'-P energy: -65.825 bonds (distance) P-C4' energy: -67.445 flat angles C4'-P-C4' energy: -79.834 flat angles P-C4'-P energy: -50.247 tors. eta vs tors. theta energy: -100.653 Dist. restrs. and SS energy: 4.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -1090.826362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.826362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.024080 (E_RNA) where: Base-Base interactions energy: -768.172 where: short stacking energy: -296.164 Base-Backbone interact. energy: -3.063 local terms energy: -325.789474 where: bonds (distance) C4'-P energy: -65.111 bonds (distance) P-C4' energy: -64.368 flat angles C4'-P-C4' energy: -74.502 flat angles P-C4'-P energy: -39.748 tors. eta vs tors. theta energy: -82.061 Dist. restrs. and SS energy: 6.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -1106.954427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.954427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.372335 (E_RNA) where: Base-Base interactions energy: -783.055 where: short stacking energy: -316.503 Base-Backbone interact. energy: -2.419 local terms energy: -325.898132 where: bonds (distance) C4'-P energy: -59.947 bonds (distance) P-C4' energy: -56.379 flat angles C4'-P-C4' energy: -72.627 flat angles P-C4'-P energy: -51.400 tors. eta vs tors. theta energy: -85.545 Dist. restrs. and SS energy: 4.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -1023.464113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.464113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.933873 (E_RNA) where: Base-Base interactions energy: -726.181 where: short stacking energy: -307.007 Base-Backbone interact. energy: 2.613 local terms energy: -303.365519 where: bonds (distance) C4'-P energy: -48.252 bonds (distance) P-C4' energy: -66.670 flat angles C4'-P-C4' energy: -72.269 flat angles P-C4'-P energy: -36.903 tors. eta vs tors. theta energy: -79.272 Dist. restrs. and SS energy: 3.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -974.743990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.743990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.702978 (E_RNA) where: Base-Base interactions energy: -685.697 where: short stacking energy: -271.384 Base-Backbone interact. energy: 1.790 local terms energy: -293.796038 where: bonds (distance) C4'-P energy: -55.411 bonds (distance) P-C4' energy: -65.893 flat angles C4'-P-C4' energy: -72.528 flat angles P-C4'-P energy: -31.249 tors. eta vs tors. theta energy: -68.715 Dist. restrs. and SS energy: 2.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -899.111464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.111464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.861420 (E_RNA) where: Base-Base interactions energy: -622.722 where: short stacking energy: -246.832 Base-Backbone interact. energy: -1.066 local terms energy: -282.073534 where: bonds (distance) C4'-P energy: -69.738 bonds (distance) P-C4' energy: -50.268 flat angles C4'-P-C4' energy: -63.448 flat angles P-C4'-P energy: -48.959 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 6.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -1382.332562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.332562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.817710 (E_RNA) where: Base-Base interactions energy: -982.207 where: short stacking energy: -405.383 Base-Backbone interact. energy: -1.915 local terms energy: -398.696378 where: bonds (distance) C4'-P energy: -75.102 bonds (distance) P-C4' energy: -74.854 flat angles C4'-P-C4' energy: -84.227 flat angles P-C4'-P energy: -53.646 tors. eta vs tors. theta energy: -110.868 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -1302.317236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.317236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.973139 (E_RNA) where: Base-Base interactions energy: -925.820 where: short stacking energy: -394.358 Base-Backbone interact. energy: 1.888 local terms energy: -384.040821 where: bonds (distance) C4'-P energy: -77.225 bonds (distance) P-C4' energy: -70.804 flat angles C4'-P-C4' energy: -84.487 flat angles P-C4'-P energy: -51.205 tors. eta vs tors. theta energy: -100.320 Dist. restrs. and SS energy: 5.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -1283.009368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.009368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.387399 (E_RNA) where: Base-Base interactions energy: -897.751 where: short stacking energy: -376.221 Base-Backbone interact. energy: -0.873 local terms energy: -388.763720 where: bonds (distance) C4'-P energy: -58.571 bonds (distance) P-C4' energy: -70.837 flat angles C4'-P-C4' energy: -91.551 flat angles P-C4'-P energy: -55.367 tors. eta vs tors. theta energy: -112.438 Dist. restrs. and SS energy: 4.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -1251.281370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.281370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.725169 (E_RNA) where: Base-Base interactions energy: -891.379 where: short stacking energy: -365.647 Base-Backbone interact. energy: -1.349 local terms energy: -359.997304 where: bonds (distance) C4'-P energy: -63.189 bonds (distance) P-C4' energy: -70.300 flat angles C4'-P-C4' energy: -83.611 flat angles P-C4'-P energy: -49.454 tors. eta vs tors. theta energy: -93.444 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -1189.185802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.185802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.971540 (E_RNA) where: Base-Base interactions energy: -830.705 where: short stacking energy: -347.878 Base-Backbone interact. energy: -0.961 local terms energy: -365.305203 where: bonds (distance) C4'-P energy: -53.774 bonds (distance) P-C4' energy: -73.015 flat angles C4'-P-C4' energy: -83.648 flat angles P-C4'-P energy: -53.948 tors. eta vs tors. theta energy: -100.921 Dist. restrs. and SS energy: 7.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -1139.339532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.339532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.514944 (E_RNA) where: Base-Base interactions energy: -807.002 where: short stacking energy: -341.655 Base-Backbone interact. energy: 1.321 local terms energy: -335.833783 where: bonds (distance) C4'-P energy: -51.783 bonds (distance) P-C4' energy: -67.385 flat angles C4'-P-C4' energy: -68.087 flat angles P-C4'-P energy: -53.747 tors. eta vs tors. theta energy: -94.832 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -1056.796397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.796397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.670441 (E_RNA) where: Base-Base interactions energy: -738.978 where: short stacking energy: -317.069 Base-Backbone interact. energy: -0.874 local terms energy: -320.818483 where: bonds (distance) C4'-P energy: -41.771 bonds (distance) P-C4' energy: -72.745 flat angles C4'-P-C4' energy: -78.691 flat angles P-C4'-P energy: -43.557 tors. eta vs tors. theta energy: -84.055 Dist. restrs. and SS energy: 3.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -1040.721047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.721047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.748003 (E_RNA) where: Base-Base interactions energy: -747.333 where: short stacking energy: -302.984 Base-Backbone interact. energy: 3.861 local terms energy: -307.275918 where: bonds (distance) C4'-P energy: -54.752 bonds (distance) P-C4' energy: -73.302 flat angles C4'-P-C4' energy: -72.874 flat angles P-C4'-P energy: -32.693 tors. eta vs tors. theta energy: -73.654 Dist. restrs. and SS energy: 10.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -965.125835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.125835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.008381 (E_RNA) where: Base-Base interactions energy: -662.937 where: short stacking energy: -272.219 Base-Backbone interact. energy: 1.968 local terms energy: -311.039556 where: bonds (distance) C4'-P energy: -55.204 bonds (distance) P-C4' energy: -64.476 flat angles C4'-P-C4' energy: -69.476 flat angles P-C4'-P energy: -53.685 tors. eta vs tors. theta energy: -68.200 Dist. restrs. and SS energy: 6.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -945.647127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.647127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.178237 (E_RNA) where: Base-Base interactions energy: -668.021 where: short stacking energy: -267.842 Base-Backbone interact. energy: -0.982 local terms energy: -285.175066 where: bonds (distance) C4'-P energy: -54.154 bonds (distance) P-C4' energy: -61.208 flat angles C4'-P-C4' energy: -67.639 flat angles P-C4'-P energy: -41.128 tors. eta vs tors. theta energy: -61.046 Dist. restrs. and SS energy: 8.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -1317.895706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.895706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.316360 (E_RNA) where: Base-Base interactions energy: -927.367 where: short stacking energy: -379.934 Base-Backbone interact. energy: -0.814 local terms energy: -396.135390 where: bonds (distance) C4'-P energy: -78.995 bonds (distance) P-C4' energy: -70.983 flat angles C4'-P-C4' energy: -87.035 flat angles P-C4'-P energy: -60.610 tors. eta vs tors. theta energy: -98.513 Dist. restrs. and SS energy: 6.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -1350.355271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.355271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.585112 (E_RNA) where: Base-Base interactions energy: -949.250 where: short stacking energy: -388.112 Base-Backbone interact. energy: -0.503 local terms energy: -401.832245 where: bonds (distance) C4'-P energy: -77.702 bonds (distance) P-C4' energy: -73.955 flat angles C4'-P-C4' energy: -85.365 flat angles P-C4'-P energy: -64.028 tors. eta vs tors. theta energy: -100.782 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -1279.851234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.851234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.321576 (E_RNA) where: Base-Base interactions energy: -915.979 where: short stacking energy: -395.208 Base-Backbone interact. energy: -0.970 local terms energy: -368.373346 where: bonds (distance) C4'-P energy: -58.658 bonds (distance) P-C4' energy: -72.801 flat angles C4'-P-C4' energy: -82.470 flat angles P-C4'-P energy: -48.092 tors. eta vs tors. theta energy: -106.352 Dist. restrs. and SS energy: 5.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -1270.091530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.091530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.486385 (E_RNA) where: Base-Base interactions energy: -912.010 where: short stacking energy: -359.829 Base-Backbone interact. energy: -2.854 local terms energy: -356.622328 where: bonds (distance) C4'-P energy: -62.945 bonds (distance) P-C4' energy: -77.786 flat angles C4'-P-C4' energy: -81.906 flat angles P-C4'-P energy: -38.809 tors. eta vs tors. theta energy: -95.176 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -1198.166852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.166852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.220882 (E_RNA) where: Base-Base interactions energy: -847.720 where: short stacking energy: -350.147 Base-Backbone interact. energy: -2.351 local terms energy: -355.149747 where: bonds (distance) C4'-P energy: -55.091 bonds (distance) P-C4' energy: -64.866 flat angles C4'-P-C4' energy: -82.301 flat angles P-C4'-P energy: -56.295 tors. eta vs tors. theta energy: -96.597 Dist. restrs. and SS energy: 7.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -1135.397804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.397804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.561040 (E_RNA) where: Base-Base interactions energy: -783.827 where: short stacking energy: -312.207 Base-Backbone interact. energy: -2.417 local terms energy: -354.317417 where: bonds (distance) C4'-P energy: -70.674 bonds (distance) P-C4' energy: -71.326 flat angles C4'-P-C4' energy: -81.057 flat angles P-C4'-P energy: -45.906 tors. eta vs tors. theta energy: -85.354 Dist. restrs. and SS energy: 5.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -1105.038954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.038954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.900595 (E_RNA) where: Base-Base interactions energy: -764.681 where: short stacking energy: -321.673 Base-Backbone interact. energy: -1.563 local terms energy: -343.656586 where: bonds (distance) C4'-P energy: -69.604 bonds (distance) P-C4' energy: -66.660 flat angles C4'-P-C4' energy: -74.950 flat angles P-C4'-P energy: -50.255 tors. eta vs tors. theta energy: -82.188 Dist. restrs. and SS energy: 4.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -1023.497061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.497061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.940574 (E_RNA) where: Base-Base interactions energy: -723.429 where: short stacking energy: -280.099 Base-Backbone interact. energy: -1.316 local terms energy: -306.195452 where: bonds (distance) C4'-P energy: -50.391 bonds (distance) P-C4' energy: -63.917 flat angles C4'-P-C4' energy: -73.729 flat angles P-C4'-P energy: -42.933 tors. eta vs tors. theta energy: -75.225 Dist. restrs. and SS energy: 7.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -993.856886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.856886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.267301 (E_RNA) where: Base-Base interactions energy: -670.614 where: short stacking energy: -276.386 Base-Backbone interact. energy: 1.058 local terms energy: -328.710909 where: bonds (distance) C4'-P energy: -62.248 bonds (distance) P-C4' energy: -76.075 flat angles C4'-P-C4' energy: -66.586 flat angles P-C4'-P energy: -46.664 tors. eta vs tors. theta energy: -77.139 Dist. restrs. and SS energy: 4.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -908.796316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.796316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.038816 (E_RNA) where: Base-Base interactions energy: -622.804 where: short stacking energy: -238.921 Base-Backbone interact. energy: 0.842 local terms energy: -294.076142 where: bonds (distance) C4'-P energy: -72.530 bonds (distance) P-C4' energy: -74.414 flat angles C4'-P-C4' energy: -64.483 flat angles P-C4'-P energy: -37.295 tors. eta vs tors. theta energy: -45.354 Dist. restrs. and SS energy: 7.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -1322.537763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.537763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.859854 (E_RNA) where: Base-Base interactions energy: -927.000 where: short stacking energy: -399.073 Base-Backbone interact. energy: -1.450 local terms energy: -400.409922 where: bonds (distance) C4'-P energy: -66.701 bonds (distance) P-C4' energy: -76.103 flat angles C4'-P-C4' energy: -88.906 flat angles P-C4'-P energy: -63.284 tors. eta vs tors. theta energy: -105.416 Dist. restrs. and SS energy: 6.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -1345.433740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.433740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.827013 (E_RNA) where: Base-Base interactions energy: -962.551 where: short stacking energy: -392.765 Base-Backbone interact. energy: -2.582 local terms energy: -381.693892 where: bonds (distance) C4'-P energy: -71.993 bonds (distance) P-C4' energy: -71.736 flat angles C4'-P-C4' energy: -86.719 flat angles P-C4'-P energy: -49.692 tors. eta vs tors. theta energy: -101.553 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -1291.597662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.597662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.398896 (E_RNA) where: Base-Base interactions energy: -915.993 where: short stacking energy: -375.512 Base-Backbone interact. energy: -0.706 local terms energy: -380.699512 where: bonds (distance) C4'-P energy: -63.651 bonds (distance) P-C4' energy: -72.569 flat angles C4'-P-C4' energy: -86.957 flat angles P-C4'-P energy: -56.138 tors. eta vs tors. theta energy: -101.385 Dist. restrs. and SS energy: 5.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -1250.976677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.976677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.757600 (E_RNA) where: Base-Base interactions energy: -893.217 where: short stacking energy: -360.427 Base-Backbone interact. energy: -3.148 local terms energy: -356.392720 where: bonds (distance) C4'-P energy: -77.384 bonds (distance) P-C4' energy: -56.884 flat angles C4'-P-C4' energy: -84.023 flat angles P-C4'-P energy: -35.837 tors. eta vs tors. theta energy: -102.264 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -1190.554353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.554353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.214974 (E_RNA) where: Base-Base interactions energy: -857.980 where: short stacking energy: -343.177 Base-Backbone interact. energy: -0.986 local terms energy: -336.249036 where: bonds (distance) C4'-P energy: -59.311 bonds (distance) P-C4' energy: -63.035 flat angles C4'-P-C4' energy: -79.454 flat angles P-C4'-P energy: -49.719 tors. eta vs tors. theta energy: -84.730 Dist. restrs. and SS energy: 4.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -1109.264415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.264415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.133610 (E_RNA) where: Base-Base interactions energy: -776.329 where: short stacking energy: -341.577 Base-Backbone interact. energy: 0.500 local terms energy: -342.304719 where: bonds (distance) C4'-P energy: -66.312 bonds (distance) P-C4' energy: -70.697 flat angles C4'-P-C4' energy: -68.081 flat angles P-C4'-P energy: -52.686 tors. eta vs tors. theta energy: -84.529 Dist. restrs. and SS energy: 8.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -1062.933411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.933411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.622931 (E_RNA) where: Base-Base interactions energy: -741.445 where: short stacking energy: -293.147 Base-Backbone interact. energy: -1.057 local terms energy: -322.121668 where: bonds (distance) C4'-P energy: -59.732 bonds (distance) P-C4' energy: -65.170 flat angles C4'-P-C4' energy: -83.044 flat angles P-C4'-P energy: -47.393 tors. eta vs tors. theta energy: -66.782 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -983.727781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.727781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.450957 (E_RNA) where: Base-Base interactions energy: -688.778 where: short stacking energy: -275.449 Base-Backbone interact. energy: -2.100 local terms energy: -299.573025 where: bonds (distance) C4'-P energy: -73.712 bonds (distance) P-C4' energy: -54.983 flat angles C4'-P-C4' energy: -66.714 flat angles P-C4'-P energy: -35.974 tors. eta vs tors. theta energy: -68.189 Dist. restrs. and SS energy: 6.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -963.006467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.006467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.485380 (E_RNA) where: Base-Base interactions energy: -690.266 where: short stacking energy: -290.053 Base-Backbone interact. energy: 0.856 local terms energy: -280.075066 where: bonds (distance) C4'-P energy: -57.790 bonds (distance) P-C4' energy: -62.438 flat angles C4'-P-C4' energy: -58.498 flat angles P-C4'-P energy: -35.050 tors. eta vs tors. theta energy: -66.299 Dist. restrs. and SS energy: 6.479 (S_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: 491 Temperature: 1.350000 Total energy: -953.766805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.766805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.410560 (E_RNA) where: Base-Base interactions energy: -661.050 where: short stacking energy: -249.327 Base-Backbone interact. energy: -1.863 local terms energy: -295.496786 where: bonds (distance) C4'-P energy: -56.585 bonds (distance) P-C4' energy: -65.014 flat angles C4'-P-C4' energy: -74.909 flat angles P-C4'-P energy: -38.556 tors. eta vs tors. theta energy: -60.433 Dist. restrs. and SS energy: 4.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -1377.874313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.874313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.644364 (E_RNA) where: Base-Base interactions energy: -978.319 where: short stacking energy: -395.654 Base-Backbone interact. energy: -0.522 local terms energy: -400.803820 where: bonds (distance) C4'-P energy: -78.402 bonds (distance) P-C4' energy: -73.917 flat angles C4'-P-C4' energy: -78.943 flat angles P-C4'-P energy: -66.208 tors. eta vs tors. theta energy: -103.333 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -1309.825781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.825781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.828093 (E_RNA) where: Base-Base interactions energy: -896.167 where: short stacking energy: -392.097 Base-Backbone interact. energy: -0.979 local terms energy: -419.681864 where: bonds (distance) C4'-P energy: -71.378 bonds (distance) P-C4' energy: -78.531 flat angles C4'-P-C4' energy: -86.152 flat angles P-C4'-P energy: -66.212 tors. eta vs tors. theta energy: -117.409 Dist. restrs. and SS energy: 7.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -1279.387623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.387623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.950655 (E_RNA) where: Base-Base interactions energy: -907.263 where: short stacking energy: -379.418 Base-Backbone interact. energy: -2.384 local terms energy: -375.303488 where: bonds (distance) C4'-P energy: -71.486 bonds (distance) P-C4' energy: -67.108 flat angles C4'-P-C4' energy: -81.687 flat angles P-C4'-P energy: -47.311 tors. eta vs tors. theta energy: -107.713 Dist. restrs. and SS energy: 5.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -1248.252292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.252292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.586700 (E_RNA) where: Base-Base interactions energy: -871.275 where: short stacking energy: -343.699 Base-Backbone interact. energy: -2.974 local terms energy: -375.337148 where: bonds (distance) C4'-P energy: -75.331 bonds (distance) P-C4' energy: -71.605 flat angles C4'-P-C4' energy: -83.401 flat angles P-C4'-P energy: -50.506 tors. eta vs tors. theta energy: -94.494 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -1161.795400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.795400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.036983 (E_RNA) where: Base-Base interactions energy: -793.165 where: short stacking energy: -339.584 Base-Backbone interact. energy: -1.708 local terms energy: -372.163692 where: bonds (distance) C4'-P energy: -65.656 bonds (distance) P-C4' energy: -72.345 flat angles C4'-P-C4' energy: -88.318 flat angles P-C4'-P energy: -55.767 tors. eta vs tors. theta energy: -90.078 Dist. restrs. and SS energy: 5.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -1124.273350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.273350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.861890 (E_RNA) where: Base-Base interactions energy: -801.016 where: short stacking energy: -300.116 Base-Backbone interact. energy: -1.068 local terms energy: -327.777491 where: bonds (distance) C4'-P energy: -63.549 bonds (distance) P-C4' energy: -61.537 flat angles C4'-P-C4' energy: -76.897 flat angles P-C4'-P energy: -48.542 tors. eta vs tors. theta energy: -77.253 Dist. restrs. and SS energy: 5.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -1069.488680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.488680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.828488 (E_RNA) where: Base-Base interactions energy: -756.205 where: short stacking energy: -311.282 Base-Backbone interact. energy: -2.944 local terms energy: -312.679107 where: bonds (distance) C4'-P energy: -56.649 bonds (distance) P-C4' energy: -65.602 flat angles C4'-P-C4' energy: -65.636 flat angles P-C4'-P energy: -45.620 tors. eta vs tors. theta energy: -79.173 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -988.909164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.909164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.011669 (E_RNA) where: Base-Base interactions energy: -694.152 where: short stacking energy: -260.980 Base-Backbone interact. energy: 1.286 local terms energy: -300.145060 where: bonds (distance) C4'-P energy: -67.298 bonds (distance) P-C4' energy: -51.244 flat angles C4'-P-C4' energy: -73.401 flat angles P-C4'-P energy: -46.527 tors. eta vs tors. theta energy: -61.675 Dist. restrs. and SS energy: 4.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -1014.968449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.968449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.012827 (E_RNA) where: Base-Base interactions energy: -726.196 where: short stacking energy: -289.222 Base-Backbone interact. energy: -1.484 local terms energy: -288.333228 where: bonds (distance) C4'-P energy: -60.865 bonds (distance) P-C4' energy: -47.315 flat angles C4'-P-C4' energy: -59.940 flat angles P-C4'-P energy: -44.483 tors. eta vs tors. theta energy: -75.729 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -950.668587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.668587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.777968 (E_RNA) where: Base-Base interactions energy: -644.455 where: short stacking energy: -275.685 Base-Backbone interact. energy: -1.801 local terms energy: -310.522002 where: bonds (distance) C4'-P energy: -63.789 bonds (distance) P-C4' energy: -65.992 flat angles C4'-P-C4' energy: -71.567 flat angles P-C4'-P energy: -42.836 tors. eta vs tors. theta energy: -66.338 Dist. restrs. and SS energy: 6.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -1392.201327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.201327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.019736 (E_RNA) where: Base-Base interactions energy: -995.905 where: short stacking energy: -403.933 Base-Backbone interact. energy: -1.623 local terms energy: -395.491250 where: bonds (distance) C4'-P energy: -80.647 bonds (distance) P-C4' energy: -67.632 flat angles C4'-P-C4' energy: -86.136 flat angles P-C4'-P energy: -50.960 tors. eta vs tors. theta energy: -110.117 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -1281.809013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.809013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.712356 (E_RNA) where: Base-Base interactions energy: -907.509 where: short stacking energy: -380.716 Base-Backbone interact. energy: -0.743 local terms energy: -379.460441 where: bonds (distance) C4'-P energy: -67.832 bonds (distance) P-C4' energy: -65.266 flat angles C4'-P-C4' energy: -82.636 flat angles P-C4'-P energy: -56.073 tors. eta vs tors. theta energy: -107.654 Dist. restrs. and SS energy: 5.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -1294.697807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.697807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.691733 (E_RNA) where: Base-Base interactions energy: -925.967 where: short stacking energy: -380.899 Base-Backbone interact. energy: -1.983 local terms energy: -372.742004 where: bonds (distance) C4'-P energy: -64.408 bonds (distance) P-C4' energy: -71.475 flat angles C4'-P-C4' energy: -82.002 flat angles P-C4'-P energy: -50.590 tors. eta vs tors. theta energy: -104.268 Dist. restrs. and SS energy: 5.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -1234.039894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.039894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.650478 (E_RNA) where: Base-Base interactions energy: -865.548 where: short stacking energy: -357.222 Base-Backbone interact. energy: 1.635 local terms energy: -370.736995 where: bonds (distance) C4'-P energy: -72.590 bonds (distance) P-C4' energy: -71.613 flat angles C4'-P-C4' energy: -84.682 flat angles P-C4'-P energy: -44.617 tors. eta vs tors. theta energy: -97.235 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -1170.758118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.758118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.897479 (E_RNA) where: Base-Base interactions energy: -829.308 where: short stacking energy: -328.935 Base-Backbone interact. energy: 0.269 local terms energy: -348.858639 where: bonds (distance) C4'-P energy: -65.749 bonds (distance) P-C4' energy: -71.238 flat angles C4'-P-C4' energy: -71.997 flat angles P-C4'-P energy: -49.931 tors. eta vs tors. theta energy: -89.944 Dist. restrs. and SS energy: 7.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -1142.924957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.924957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.794562 (E_RNA) where: Base-Base interactions energy: -814.248 where: short stacking energy: -329.617 Base-Backbone interact. energy: 0.410 local terms energy: -339.956273 where: bonds (distance) C4'-P energy: -62.394 bonds (distance) P-C4' energy: -59.497 flat angles C4'-P-C4' energy: -80.366 flat angles P-C4'-P energy: -47.020 tors. eta vs tors. theta energy: -90.680 Dist. restrs. and SS energy: 10.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -1077.973248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.973248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.585054 (E_RNA) where: Base-Base interactions energy: -766.237 where: short stacking energy: -315.136 Base-Backbone interact. energy: -0.123 local terms energy: -314.225191 where: bonds (distance) C4'-P energy: -58.646 bonds (distance) P-C4' energy: -64.285 flat angles C4'-P-C4' energy: -66.884 flat angles P-C4'-P energy: -42.789 tors. eta vs tors. theta energy: -81.621 Dist. restrs. and SS energy: 2.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -1055.721899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.721899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.989811 (E_RNA) where: Base-Base interactions energy: -744.288 where: short stacking energy: -306.638 Base-Backbone interact. energy: 2.065 local terms energy: -315.766892 where: bonds (distance) C4'-P energy: -57.557 bonds (distance) P-C4' energy: -67.588 flat angles C4'-P-C4' energy: -71.673 flat angles P-C4'-P energy: -44.551 tors. eta vs tors. theta energy: -74.399 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -980.151257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.151257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.510402 (E_RNA) where: Base-Base interactions energy: -680.965 where: short stacking energy: -272.518 Base-Backbone interact. energy: -0.533 local terms energy: -304.013074 where: bonds (distance) C4'-P energy: -45.517 bonds (distance) P-C4' energy: -71.795 flat angles C4'-P-C4' energy: -71.573 flat angles P-C4'-P energy: -40.735 tors. eta vs tors. theta energy: -74.393 Dist. restrs. and SS energy: 5.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -948.755281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.755281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.431095 (E_RNA) where: Base-Base interactions energy: -659.895 where: short stacking energy: -277.767 Base-Backbone interact. energy: -2.224 local terms energy: -292.311585 where: bonds (distance) C4'-P energy: -52.396 bonds (distance) P-C4' energy: -65.700 flat angles C4'-P-C4' energy: -78.103 flat angles P-C4'-P energy: -37.097 tors. eta vs tors. theta energy: -59.015 Dist. restrs. and SS energy: 5.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -1359.627102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.627102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.208477 (E_RNA) where: Base-Base interactions energy: -944.309 where: short stacking energy: -391.678 Base-Backbone interact. energy: -3.531 local terms energy: -413.368490 where: bonds (distance) C4'-P energy: -75.103 bonds (distance) P-C4' energy: -84.225 flat angles C4'-P-C4' energy: -84.317 flat angles P-C4'-P energy: -59.469 tors. eta vs tors. theta energy: -110.255 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -1303.521179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.521179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.199726 (E_RNA) where: Base-Base interactions energy: -918.759 where: short stacking energy: -395.738 Base-Backbone interact. energy: -2.821 local terms energy: -386.619469 where: bonds (distance) C4'-P energy: -77.289 bonds (distance) P-C4' energy: -62.985 flat angles C4'-P-C4' energy: -87.481 flat angles P-C4'-P energy: -49.447 tors. eta vs tors. theta energy: -109.417 Dist. restrs. and SS energy: 4.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -1297.300995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.300995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.987130 (E_RNA) where: Base-Base interactions energy: -943.732 where: short stacking energy: -387.644 Base-Backbone interact. energy: 1.268 local terms energy: -357.522985 where: bonds (distance) C4'-P energy: -63.269 bonds (distance) P-C4' energy: -75.991 flat angles C4'-P-C4' energy: -73.839 flat angles P-C4'-P energy: -41.159 tors. eta vs tors. theta energy: -103.265 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -1233.576450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.576450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.503744 (E_RNA) where: Base-Base interactions energy: -886.597 where: short stacking energy: -363.571 Base-Backbone interact. energy: 2.804 local terms energy: -350.710611 where: bonds (distance) C4'-P energy: -72.876 bonds (distance) P-C4' energy: -50.773 flat angles C4'-P-C4' energy: -85.861 flat angles P-C4'-P energy: -48.465 tors. eta vs tors. theta energy: -92.736 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -1175.399728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.399728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.704242 (E_RNA) where: Base-Base interactions energy: -826.382 where: short stacking energy: -323.411 Base-Backbone interact. energy: -0.059 local terms energy: -353.263094 where: bonds (distance) C4'-P energy: -69.910 bonds (distance) P-C4' energy: -69.106 flat angles C4'-P-C4' energy: -66.480 flat angles P-C4'-P energy: -55.694 tors. eta vs tors. theta energy: -92.074 Dist. restrs. and SS energy: 4.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -1111.132401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.132401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.111353 (E_RNA) where: Base-Base interactions energy: -776.749 where: short stacking energy: -327.384 Base-Backbone interact. energy: -1.651 local terms energy: -338.710992 where: bonds (distance) C4'-P energy: -79.031 bonds (distance) P-C4' energy: -63.143 flat angles C4'-P-C4' energy: -59.885 flat angles P-C4'-P energy: -46.479 tors. eta vs tors. theta energy: -90.173 Dist. restrs. and SS energy: 5.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -1078.764433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.764433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.055765 (E_RNA) where: Base-Base interactions energy: -761.006 where: short stacking energy: -312.516 Base-Backbone interact. energy: 0.199 local terms energy: -324.248733 where: bonds (distance) C4'-P energy: -53.031 bonds (distance) P-C4' energy: -67.191 flat angles C4'-P-C4' energy: -75.505 flat angles P-C4'-P energy: -48.176 tors. eta vs tors. theta energy: -80.346 Dist. restrs. and SS energy: 6.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -1046.627679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.627679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.957389 (E_RNA) where: Base-Base interactions energy: -748.485 where: short stacking energy: -307.269 Base-Backbone interact. energy: 0.977 local terms energy: -301.448864 where: bonds (distance) C4'-P energy: -57.219 bonds (distance) P-C4' energy: -66.060 flat angles C4'-P-C4' energy: -66.664 flat angles P-C4'-P energy: -33.187 tors. eta vs tors. theta energy: -78.319 Dist. restrs. and SS energy: 2.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -984.872443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.872443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.645663 (E_RNA) where: Base-Base interactions energy: -699.220 where: short stacking energy: -284.402 Base-Backbone interact. energy: -1.098 local terms energy: -288.327560 where: bonds (distance) C4'-P energy: -53.759 bonds (distance) P-C4' energy: -62.939 flat angles C4'-P-C4' energy: -62.596 flat angles P-C4'-P energy: -40.484 tors. eta vs tors. theta energy: -68.549 Dist. restrs. and SS energy: 3.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -902.138968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.138968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.919903 (E_RNA) where: Base-Base interactions energy: -636.674 where: short stacking energy: -260.269 Base-Backbone interact. energy: 1.024 local terms energy: -277.270212 where: bonds (distance) C4'-P energy: -57.045 bonds (distance) P-C4' energy: -60.016 flat angles C4'-P-C4' energy: -62.133 flat angles P-C4'-P energy: -42.344 tors. eta vs tors. theta energy: -55.732 Dist. restrs. and SS energy: 10.781 (S_DIST_RNA) chem. 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: -1368.726294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.726294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.191255 (E_RNA) where: Base-Base interactions energy: -956.449 where: short stacking energy: -385.577 Base-Backbone interact. energy: -3.080 local terms energy: -409.662684 where: bonds (distance) C4'-P energy: -69.652 bonds (distance) P-C4' energy: -80.403 flat angles C4'-P-C4' energy: -86.134 flat angles P-C4'-P energy: -59.159 tors. eta vs tors. theta energy: -114.314 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -1298.480593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.480593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.505754 (E_RNA) where: Base-Base interactions energy: -900.166 where: short stacking energy: -387.435 Base-Backbone interact. energy: -1.995 local terms energy: -400.345128 where: bonds (distance) C4'-P energy: -72.788 bonds (distance) P-C4' energy: -74.067 flat angles C4'-P-C4' energy: -86.689 flat angles P-C4'-P energy: -55.645 tors. eta vs tors. theta energy: -111.156 Dist. restrs. and SS energy: 4.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -1285.224196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.224196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.845545 (E_RNA) where: Base-Base interactions energy: -920.530 where: short stacking energy: -375.244 Base-Backbone interact. energy: -2.707 local terms energy: -365.607864 where: bonds (distance) C4'-P energy: -65.930 bonds (distance) P-C4' energy: -81.193 flat angles C4'-P-C4' energy: -78.936 flat angles P-C4'-P energy: -44.141 tors. eta vs tors. theta energy: -95.408 Dist. restrs. and SS energy: 3.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -1272.703145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.703145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.621350 (E_RNA) where: Base-Base interactions energy: -901.273 where: short stacking energy: -375.988 Base-Backbone interact. energy: -1.925 local terms energy: -372.422746 where: bonds (distance) C4'-P energy: -62.655 bonds (distance) P-C4' energy: -68.276 flat angles C4'-P-C4' energy: -84.070 flat angles P-C4'-P energy: -53.636 tors. eta vs tors. theta energy: -103.786 Dist. restrs. and SS energy: 2.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -1195.699932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.699932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.253688 (E_RNA) where: Base-Base interactions energy: -851.874 where: short stacking energy: -346.915 Base-Backbone interact. energy: -1.184 local terms energy: -348.195027 where: bonds (distance) C4'-P energy: -62.983 bonds (distance) P-C4' energy: -58.338 flat angles C4'-P-C4' energy: -83.977 flat angles P-C4'-P energy: -48.861 tors. eta vs tors. theta energy: -94.036 Dist. restrs. and SS energy: 5.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -1089.343065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.343065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.069337 (E_RNA) where: Base-Base interactions energy: -755.489 where: short stacking energy: -304.469 Base-Backbone interact. energy: 0.070 local terms energy: -344.650112 where: bonds (distance) C4'-P energy: -65.528 bonds (distance) P-C4' energy: -68.281 flat angles C4'-P-C4' energy: -77.148 flat angles P-C4'-P energy: -47.521 tors. eta vs tors. theta energy: -86.172 Dist. restrs. and SS energy: 10.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -1104.828349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.828349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.305832 (E_RNA) where: Base-Base interactions energy: -790.237 where: short stacking energy: -335.326 Base-Backbone interact. energy: 1.380 local terms energy: -321.449133 where: bonds (distance) C4'-P energy: -71.468 bonds (distance) P-C4' energy: -62.247 flat angles C4'-P-C4' energy: -59.043 flat angles P-C4'-P energy: -41.650 tors. eta vs tors. theta energy: -87.041 Dist. restrs. and SS energy: 5.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -1088.415169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.415169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.361258 (E_RNA) where: Base-Base interactions energy: -774.368 where: short stacking energy: -320.719 Base-Backbone interact. energy: -1.413 local terms energy: -313.580503 where: bonds (distance) C4'-P energy: -45.218 bonds (distance) P-C4' energy: -62.414 flat angles C4'-P-C4' energy: -71.258 flat angles P-C4'-P energy: -51.315 tors. eta vs tors. theta energy: -83.376 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -964.542893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.542893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.441387 (E_RNA) where: Base-Base interactions energy: -674.751 where: short stacking energy: -271.204 Base-Backbone interact. energy: 0.352 local terms energy: -298.042228 where: bonds (distance) C4'-P energy: -61.228 bonds (distance) P-C4' energy: -58.522 flat angles C4'-P-C4' energy: -63.897 flat angles P-C4'-P energy: -50.121 tors. eta vs tors. theta energy: -64.274 Dist. restrs. and SS energy: 7.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -904.857616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.857616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.726208 (E_RNA) where: Base-Base interactions energy: -653.327 where: short stacking energy: -245.690 Base-Backbone interact. energy: -0.972 local terms energy: -253.427579 where: bonds (distance) C4'-P energy: -54.194 bonds (distance) P-C4' energy: -59.407 flat angles C4'-P-C4' energy: -66.572 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -46.238 Dist. restrs. and SS energy: 2.869 (S_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: 496 Temperature: 0.900000 Total energy: -1316.584152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.584152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.175519 (E_RNA) where: Base-Base interactions energy: -933.447 where: short stacking energy: -400.717 Base-Backbone interact. energy: -2.875 local terms energy: -389.853148 where: bonds (distance) C4'-P energy: -69.708 bonds (distance) P-C4' energy: -75.172 flat angles C4'-P-C4' energy: -82.823 flat angles P-C4'-P energy: -59.039 tors. eta vs tors. theta energy: -103.111 Dist. restrs. and SS energy: 9.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -1340.003661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.003661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.837695 (E_RNA) where: Base-Base interactions energy: -961.469 where: short stacking energy: -391.082 Base-Backbone interact. energy: -0.107 local terms energy: -379.261527 where: bonds (distance) C4'-P energy: -78.144 bonds (distance) P-C4' energy: -71.467 flat angles C4'-P-C4' energy: -77.821 flat angles P-C4'-P energy: -47.183 tors. eta vs tors. theta energy: -104.647 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -1295.453797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.453797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.736268 (E_RNA) where: Base-Base interactions energy: -930.678 where: short stacking energy: -369.387 Base-Backbone interact. energy: 0.650 local terms energy: -367.708176 where: bonds (distance) C4'-P energy: -73.650 bonds (distance) P-C4' energy: -66.014 flat angles C4'-P-C4' energy: -76.022 flat angles P-C4'-P energy: -58.437 tors. eta vs tors. theta energy: -93.585 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -1242.145931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.145931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.487565 (E_RNA) where: Base-Base interactions energy: -884.136 where: short stacking energy: -347.795 Base-Backbone interact. energy: -2.917 local terms energy: -356.434495 where: bonds (distance) C4'-P energy: -60.712 bonds (distance) P-C4' energy: -71.359 flat angles C4'-P-C4' energy: -79.657 flat angles P-C4'-P energy: -47.379 tors. eta vs tors. theta energy: -97.329 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -1169.467675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.467675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.327974 (E_RNA) where: Base-Base interactions energy: -804.898 where: short stacking energy: -357.348 Base-Backbone interact. energy: -1.046 local terms energy: -368.383674 where: bonds (distance) C4'-P energy: -72.816 bonds (distance) P-C4' energy: -71.126 flat angles C4'-P-C4' energy: -80.193 flat angles P-C4'-P energy: -46.742 tors. eta vs tors. theta energy: -97.507 Dist. restrs. and SS energy: 4.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -1167.324916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.324916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.376974 (E_RNA) where: Base-Base interactions energy: -814.304 where: short stacking energy: -350.679 Base-Backbone interact. energy: 2.317 local terms energy: -359.390265 where: bonds (distance) C4'-P energy: -60.976 bonds (distance) P-C4' energy: -66.535 flat angles C4'-P-C4' energy: -77.786 flat angles P-C4'-P energy: -50.886 tors. eta vs tors. theta energy: -103.207 Dist. restrs. and SS energy: 4.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -1107.998658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.998658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.725461 (E_RNA) where: Base-Base interactions energy: -787.268 where: short stacking energy: -311.655 Base-Backbone interact. energy: -1.748 local terms energy: -321.709556 where: bonds (distance) C4'-P energy: -64.479 bonds (distance) P-C4' energy: -57.280 flat angles C4'-P-C4' energy: -79.164 flat angles P-C4'-P energy: -37.935 tors. eta vs tors. theta energy: -82.852 Dist. restrs. and SS energy: 2.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -1055.194680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.194680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.154156 (E_RNA) where: Base-Base interactions energy: -754.481 where: short stacking energy: -325.804 Base-Backbone interact. energy: 1.080 local terms energy: -309.753145 where: bonds (distance) C4'-P energy: -52.399 bonds (distance) P-C4' energy: -56.788 flat angles C4'-P-C4' energy: -72.814 flat angles P-C4'-P energy: -49.315 tors. eta vs tors. theta energy: -78.437 Dist. restrs. and SS energy: 7.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -951.866234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.866234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.162461 (E_RNA) where: Base-Base interactions energy: -668.411 where: short stacking energy: -270.314 Base-Backbone interact. energy: -0.087 local terms energy: -291.664427 where: bonds (distance) C4'-P energy: -48.559 bonds (distance) P-C4' energy: -59.216 flat angles C4'-P-C4' energy: -70.609 flat angles P-C4'-P energy: -42.497 tors. eta vs tors. theta energy: -70.783 Dist. restrs. and SS energy: 8.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -946.338319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.338319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.525073 (E_RNA) where: Base-Base interactions energy: -687.478 where: short stacking energy: -252.928 Base-Backbone interact. energy: -1.296 local terms energy: -260.751152 where: bonds (distance) C4'-P energy: -45.999 bonds (distance) P-C4' energy: -64.434 flat angles C4'-P-C4' energy: -53.089 flat angles P-C4'-P energy: -37.713 tors. eta vs tors. theta energy: -59.515 Dist. restrs. and SS energy: 3.187 (S_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: 497 Temperature: 0.900000 Total energy: -1316.362294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.362294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.199528 (E_RNA) where: Base-Base interactions energy: -939.281 where: short stacking energy: -388.684 Base-Backbone interact. energy: -2.199 local terms energy: -379.718953 where: bonds (distance) C4'-P energy: -70.448 bonds (distance) P-C4' energy: -68.749 flat angles C4'-P-C4' energy: -81.047 flat angles P-C4'-P energy: -58.790 tors. eta vs tors. theta energy: -100.685 Dist. restrs. and SS energy: 4.837 (S_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: 497 Temperature: 0.950000 Total energy: -1341.343496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.343496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.418706 (E_RNA) where: Base-Base interactions energy: -951.028 where: short stacking energy: -386.445 Base-Backbone interact. energy: -0.568 local terms energy: -390.822773 where: bonds (distance) C4'-P energy: -69.687 bonds (distance) P-C4' energy: -76.735 flat angles C4'-P-C4' energy: -82.239 flat angles P-C4'-P energy: -58.356 tors. eta vs tors. theta energy: -103.807 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -1306.927401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.927401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.423833 (E_RNA) where: Base-Base interactions energy: -924.457 where: short stacking energy: -384.579 Base-Backbone interact. energy: -0.724 local terms energy: -385.242641 where: bonds (distance) C4'-P energy: -76.666 bonds (distance) P-C4' energy: -71.754 flat angles C4'-P-C4' energy: -83.777 flat angles P-C4'-P energy: -46.508 tors. eta vs tors. theta energy: -106.538 Dist. restrs. and SS energy: 3.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -1227.823245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.823245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.877415 (E_RNA) where: Base-Base interactions energy: -862.565 where: short stacking energy: -359.901 Base-Backbone interact. energy: -2.648 local terms energy: -365.663783 where: bonds (distance) C4'-P energy: -70.092 bonds (distance) P-C4' energy: -59.857 flat angles C4'-P-C4' energy: -84.448 flat angles P-C4'-P energy: -50.407 tors. eta vs tors. theta energy: -100.859 Dist. restrs. and SS energy: 3.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -1171.761195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.761195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.063896 (E_RNA) where: Base-Base interactions energy: -827.483 where: short stacking energy: -348.559 Base-Backbone interact. energy: 0.478 local terms energy: -347.058110 where: bonds (distance) C4'-P energy: -63.197 bonds (distance) P-C4' energy: -63.851 flat angles C4'-P-C4' energy: -70.727 flat angles P-C4'-P energy: -50.700 tors. eta vs tors. theta energy: -98.584 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -1180.524597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.524597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.980664 (E_RNA) where: Base-Base interactions energy: -835.497 where: short stacking energy: -329.275 Base-Backbone interact. energy: -1.135 local terms energy: -349.348706 where: bonds (distance) C4'-P energy: -56.655 bonds (distance) P-C4' energy: -73.270 flat angles C4'-P-C4' energy: -78.758 flat angles P-C4'-P energy: -46.176 tors. eta vs tors. theta energy: -94.490 Dist. restrs. and SS energy: 5.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -1069.672423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.672423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.693031 (E_RNA) where: Base-Base interactions energy: -756.752 where: short stacking energy: -304.592 Base-Backbone interact. energy: 1.128 local terms energy: -316.068925 where: bonds (distance) C4'-P energy: -59.223 bonds (distance) P-C4' energy: -62.616 flat angles C4'-P-C4' energy: -68.071 flat angles P-C4'-P energy: -55.269 tors. eta vs tors. theta energy: -70.890 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -1082.923132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.923132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.217269 (E_RNA) where: Base-Base interactions energy: -772.480 where: short stacking energy: -329.089 Base-Backbone interact. energy: 3.990 local terms energy: -319.726842 where: bonds (distance) C4'-P energy: -64.392 bonds (distance) P-C4' energy: -57.333 flat angles C4'-P-C4' energy: -73.418 flat angles P-C4'-P energy: -43.248 tors. eta vs tors. theta energy: -81.336 Dist. restrs. and SS energy: 5.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -978.834327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.834327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.323936 (E_RNA) where: Base-Base interactions energy: -692.297 where: short stacking energy: -266.381 Base-Backbone interact. energy: -1.156 local terms energy: -287.871106 where: bonds (distance) C4'-P energy: -50.234 bonds (distance) P-C4' energy: -61.473 flat angles C4'-P-C4' energy: -63.613 flat angles P-C4'-P energy: -38.921 tors. eta vs tors. theta energy: -73.631 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -924.867192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.867192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.010605 (E_RNA) where: Base-Base interactions energy: -650.740 where: short stacking energy: -265.185 Base-Backbone interact. energy: 0.270 local terms energy: -281.540175 where: bonds (distance) C4'-P energy: -62.850 bonds (distance) P-C4' energy: -58.297 flat angles C4'-P-C4' energy: -61.278 flat angles P-C4'-P energy: -43.316 tors. eta vs tors. theta energy: -55.799 Dist. restrs. and SS energy: 7.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -1362.963480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.963480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.378661 (E_RNA) where: Base-Base interactions energy: -954.758 where: short stacking energy: -401.800 Base-Backbone interact. energy: -2.625 local terms energy: -405.996187 where: bonds (distance) C4'-P energy: -74.004 bonds (distance) P-C4' energy: -85.296 flat angles C4'-P-C4' energy: -88.179 flat angles P-C4'-P energy: -49.787 tors. eta vs tors. theta energy: -108.730 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -1294.476856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.476856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.810589 (E_RNA) where: Base-Base interactions energy: -899.575 where: short stacking energy: -386.726 Base-Backbone interact. energy: -1.117 local terms energy: -396.118904 where: bonds (distance) C4'-P energy: -66.875 bonds (distance) P-C4' energy: -83.054 flat angles C4'-P-C4' energy: -90.654 flat angles P-C4'-P energy: -54.695 tors. eta vs tors. theta energy: -100.841 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -1287.158270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.158270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.201775 (E_RNA) where: Base-Base interactions energy: -906.833 where: short stacking energy: -360.547 Base-Backbone interact. energy: -0.904 local terms energy: -381.464914 where: bonds (distance) C4'-P energy: -65.115 bonds (distance) P-C4' energy: -79.315 flat angles C4'-P-C4' energy: -77.463 flat angles P-C4'-P energy: -60.078 tors. eta vs tors. theta energy: -99.494 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -1270.177367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.177367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.462658 (E_RNA) where: Base-Base interactions energy: -885.219 where: short stacking energy: -360.688 Base-Backbone interact. energy: -2.208 local terms energy: -383.035574 where: bonds (distance) C4'-P energy: -70.932 bonds (distance) P-C4' energy: -65.708 flat angles C4'-P-C4' energy: -87.990 flat angles P-C4'-P energy: -60.653 tors. eta vs tors. theta energy: -97.753 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -1200.893813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.893813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.414186 (E_RNA) where: Base-Base interactions energy: -859.363 where: short stacking energy: -367.727 Base-Backbone interact. energy: 3.463 local terms energy: -347.514847 where: bonds (distance) C4'-P energy: -78.470 bonds (distance) P-C4' energy: -63.239 flat angles C4'-P-C4' energy: -69.675 flat angles P-C4'-P energy: -44.496 tors. eta vs tors. theta energy: -91.634 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -1157.504337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.504337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.356755 (E_RNA) where: Base-Base interactions energy: -817.436 where: short stacking energy: -336.878 Base-Backbone interact. energy: -2.169 local terms energy: -341.751559 where: bonds (distance) C4'-P energy: -61.229 bonds (distance) P-C4' energy: -66.220 flat angles C4'-P-C4' energy: -71.971 flat angles P-C4'-P energy: -55.586 tors. eta vs tors. theta energy: -86.746 Dist. restrs. and SS energy: 3.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -1084.810150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.810150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.984097 (E_RNA) where: Base-Base interactions energy: -749.256 where: short stacking energy: -315.404 Base-Backbone interact. energy: -2.296 local terms energy: -340.432360 where: bonds (distance) C4'-P energy: -67.630 bonds (distance) P-C4' energy: -64.945 flat angles C4'-P-C4' energy: -73.904 flat angles P-C4'-P energy: -52.827 tors. eta vs tors. theta energy: -81.127 Dist. restrs. and SS energy: 7.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -1036.293445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.293445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.863709 (E_RNA) where: Base-Base interactions energy: -727.054 where: short stacking energy: -290.550 Base-Backbone interact. energy: -1.399 local terms energy: -312.411283 where: bonds (distance) C4'-P energy: -63.842 bonds (distance) P-C4' energy: -59.532 flat angles C4'-P-C4' energy: -69.437 flat angles P-C4'-P energy: -48.774 tors. eta vs tors. theta energy: -70.826 Dist. restrs. and SS energy: 4.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -954.832589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.832589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.157008 (E_RNA) where: Base-Base interactions energy: -676.685 where: short stacking energy: -274.046 Base-Backbone interact. energy: -0.649 local terms energy: -284.823561 where: bonds (distance) C4'-P energy: -57.033 bonds (distance) P-C4' energy: -47.083 flat angles C4'-P-C4' energy: -66.589 flat angles P-C4'-P energy: -48.931 tors. eta vs tors. theta energy: -65.187 Dist. restrs. and SS energy: 7.324 (S_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: -970.448564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.448564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.696733 (E_RNA) where: Base-Base interactions energy: -684.324 where: short stacking energy: -286.528 Base-Backbone interact. energy: 1.068 local terms energy: -289.441016 where: bonds (distance) C4'-P energy: -61.802 bonds (distance) P-C4' energy: -55.678 flat angles C4'-P-C4' energy: -66.126 flat angles P-C4'-P energy: -34.471 tors. eta vs tors. theta energy: -71.364 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -1347.494242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.494242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.081140 (E_RNA) where: Base-Base interactions energy: -956.502 where: short stacking energy: -389.424 Base-Backbone interact. energy: 2.346 local terms energy: -394.925164 where: bonds (distance) C4'-P energy: -73.876 bonds (distance) P-C4' energy: -69.708 flat angles C4'-P-C4' energy: -86.156 flat angles P-C4'-P energy: -56.703 tors. eta vs tors. theta energy: -108.482 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -1318.877933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.877933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.063465 (E_RNA) where: Base-Base interactions energy: -929.816 where: short stacking energy: -369.539 Base-Backbone interact. energy: 0.155 local terms energy: -391.403346 where: bonds (distance) C4'-P energy: -76.486 bonds (distance) P-C4' energy: -70.424 flat angles C4'-P-C4' energy: -83.332 flat angles P-C4'-P energy: -55.276 tors. eta vs tors. theta energy: -105.885 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -1262.492728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.492728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.947508 (E_RNA) where: Base-Base interactions energy: -882.159 where: short stacking energy: -365.913 Base-Backbone interact. energy: -2.313 local terms energy: -378.475888 where: bonds (distance) C4'-P energy: -74.393 bonds (distance) P-C4' energy: -74.561 flat angles C4'-P-C4' energy: -85.504 flat angles P-C4'-P energy: -51.758 tors. eta vs tors. theta energy: -92.258 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -1238.320643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.320643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.361243 (E_RNA) where: Base-Base interactions energy: -863.646 where: short stacking energy: -344.831 Base-Backbone interact. energy: 0.125 local terms energy: -377.839908 where: bonds (distance) C4'-P energy: -74.512 bonds (distance) P-C4' energy: -75.462 flat angles C4'-P-C4' energy: -78.435 flat angles P-C4'-P energy: -53.972 tors. eta vs tors. theta energy: -95.458 Dist. restrs. and SS energy: 3.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -1207.174307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.174307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.074818 (E_RNA) where: Base-Base interactions energy: -845.246 where: short stacking energy: -333.404 Base-Backbone interact. energy: -1.438 local terms energy: -363.390348 where: bonds (distance) C4'-P energy: -64.718 bonds (distance) P-C4' energy: -77.385 flat angles C4'-P-C4' energy: -75.207 flat angles P-C4'-P energy: -51.299 tors. eta vs tors. theta energy: -94.782 Dist. restrs. and SS energy: 2.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -1179.581945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.581945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.217884 (E_RNA) where: Base-Base interactions energy: -848.430 where: short stacking energy: -344.858 Base-Backbone interact. energy: 2.577 local terms energy: -338.365407 where: bonds (distance) C4'-P energy: -62.782 bonds (distance) P-C4' energy: -62.648 flat angles C4'-P-C4' energy: -76.577 flat angles P-C4'-P energy: -54.578 tors. eta vs tors. theta energy: -81.780 Dist. restrs. and SS energy: 4.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -1094.750567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.750567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.697240 (E_RNA) where: Base-Base interactions energy: -771.257 where: short stacking energy: -316.304 Base-Backbone interact. energy: -1.616 local terms energy: -324.824185 where: bonds (distance) C4'-P energy: -60.757 bonds (distance) P-C4' energy: -63.951 flat angles C4'-P-C4' energy: -72.204 flat angles P-C4'-P energy: -41.166 tors. eta vs tors. theta energy: -86.746 Dist. restrs. and SS energy: 2.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -1065.179996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.179996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.314971 (E_RNA) where: Base-Base interactions energy: -741.028 where: short stacking energy: -296.741 Base-Backbone interact. energy: 1.308 local terms energy: -327.594672 where: bonds (distance) C4'-P energy: -61.282 bonds (distance) P-C4' energy: -72.785 flat angles C4'-P-C4' energy: -74.148 flat angles P-C4'-P energy: -41.763 tors. eta vs tors. theta energy: -77.616 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -955.687358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.687358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.865688 (E_RNA) where: Base-Base interactions energy: -663.114 where: short stacking energy: -271.093 Base-Backbone interact. energy: 0.009 local terms energy: -296.759847 where: bonds (distance) C4'-P energy: -59.046 bonds (distance) P-C4' energy: -60.927 flat angles C4'-P-C4' energy: -66.519 flat angles P-C4'-P energy: -45.269 tors. eta vs tors. theta energy: -64.998 Dist. restrs. and SS energy: 4.178 (S_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: -941.545955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.545955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.297610 (E_RNA) where: Base-Base interactions energy: -676.075 where: short stacking energy: -248.015 Base-Backbone interact. energy: -1.301 local terms energy: -265.921829 where: bonds (distance) C4'-P energy: -48.328 bonds (distance) P-C4' energy: -54.595 flat angles C4'-P-C4' energy: -62.591 flat angles P-C4'-P energy: -40.413 tors. eta vs tors. theta energy: -59.996 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -1383.261660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.261660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.083317 (E_RNA) where: Base-Base interactions energy: -968.529 where: short stacking energy: -402.742 Base-Backbone interact. energy: -1.689 local terms energy: -413.864608 where: bonds (distance) C4'-P energy: -79.690 bonds (distance) P-C4' energy: -81.420 flat angles C4'-P-C4' energy: -91.817 flat angles P-C4'-P energy: -53.498 tors. eta vs tors. theta energy: -107.441 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -1308.055935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.055935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.498584 (E_RNA) where: Base-Base interactions energy: -939.687 where: short stacking energy: -387.214 Base-Backbone interact. energy: -1.020 local terms energy: -369.791741 where: bonds (distance) C4'-P energy: -70.756 bonds (distance) P-C4' energy: -64.815 flat angles C4'-P-C4' energy: -74.443 flat angles P-C4'-P energy: -53.889 tors. eta vs tors. theta energy: -105.889 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -1279.577863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.577863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.642999 (E_RNA) where: Base-Base interactions energy: -902.458 where: short stacking energy: -369.497 Base-Backbone interact. energy: -3.106 local terms energy: -375.078667 where: bonds (distance) C4'-P energy: -66.448 bonds (distance) P-C4' energy: -70.347 flat angles C4'-P-C4' energy: -86.954 flat angles P-C4'-P energy: -59.245 tors. eta vs tors. theta energy: -92.085 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -1208.475622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.475622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.586115 (E_RNA) where: Base-Base interactions energy: -840.929 where: short stacking energy: -338.744 Base-Backbone interact. energy: -3.158 local terms energy: -365.498722 where: bonds (distance) C4'-P energy: -69.305 bonds (distance) P-C4' energy: -76.981 flat angles C4'-P-C4' energy: -77.358 flat angles P-C4'-P energy: -57.693 tors. eta vs tors. theta energy: -84.162 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -1197.077892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.077892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.830203 (E_RNA) where: Base-Base interactions energy: -851.881 where: short stacking energy: -360.989 Base-Backbone interact. energy: -2.259 local terms energy: -349.690831 where: bonds (distance) C4'-P energy: -60.997 bonds (distance) P-C4' energy: -72.412 flat angles C4'-P-C4' energy: -81.213 flat angles P-C4'-P energy: -44.606 tors. eta vs tors. theta energy: -90.463 Dist. restrs. and SS energy: 6.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -1177.667746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.667746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.855246 (E_RNA) where: Base-Base interactions energy: -829.609 where: short stacking energy: -330.748 Base-Backbone interact. energy: -1.064 local terms energy: -351.181995 where: bonds (distance) C4'-P energy: -70.262 bonds (distance) P-C4' energy: -71.086 flat angles C4'-P-C4' energy: -74.487 flat angles P-C4'-P energy: -48.605 tors. eta vs tors. theta energy: -86.742 Dist. restrs. and SS energy: 4.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -1093.399346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.399346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.483499 (E_RNA) where: Base-Base interactions energy: -759.088 where: short stacking energy: -326.090 Base-Backbone interact. energy: -1.121 local terms energy: -334.273947 where: bonds (distance) C4'-P energy: -61.003 bonds (distance) P-C4' energy: -62.928 flat angles C4'-P-C4' energy: -72.496 flat angles P-C4'-P energy: -51.527 tors. eta vs tors. theta energy: -86.320 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -1025.834607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.834607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.471376 (E_RNA) where: Base-Base interactions energy: -728.518 where: short stacking energy: -269.235 Base-Backbone interact. energy: 1.028 local terms energy: -299.981565 where: bonds (distance) C4'-P energy: -61.184 bonds (distance) P-C4' energy: -63.581 flat angles C4'-P-C4' energy: -64.610 flat angles P-C4'-P energy: -41.672 tors. eta vs tors. theta energy: -68.934 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -1002.460420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.460420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.291304 (E_RNA) where: Base-Base interactions energy: -715.655 where: short stacking energy: -294.142 Base-Backbone interact. energy: -0.157 local terms energy: -291.479048 where: bonds (distance) C4'-P energy: -50.644 bonds (distance) P-C4' energy: -57.757 flat angles C4'-P-C4' energy: -68.753 flat angles P-C4'-P energy: -36.578 tors. eta vs tors. theta energy: -77.747 Dist. restrs. and SS energy: 4.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -921.393399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.393399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.936679 (E_RNA) where: Base-Base interactions energy: -651.253 where: short stacking energy: -256.168 Base-Backbone interact. energy: -0.667 local terms energy: -281.017128 where: bonds (distance) C4'-P energy: -59.997 bonds (distance) P-C4' energy: -64.834 flat angles C4'-P-C4' energy: -61.681 flat angles P-C4'-P energy: -29.238 tors. eta vs tors. theta energy: -65.268 Dist. restrs. and SS energy: 11.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -1367.679611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.679611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.041273 (E_RNA) where: Base-Base interactions energy: -975.946 where: short stacking energy: -402.008 Base-Backbone interact. energy: -0.983 local terms energy: -391.113075 where: bonds (distance) C4'-P energy: -69.087 bonds (distance) P-C4' energy: -81.376 flat angles C4'-P-C4' energy: -86.248 flat angles P-C4'-P energy: -48.930 tors. eta vs tors. theta energy: -105.472 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -1331.247309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.247309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.423575 (E_RNA) where: Base-Base interactions energy: -934.947 where: short stacking energy: -373.480 Base-Backbone interact. energy: -1.895 local terms energy: -397.581926 where: bonds (distance) C4'-P energy: -83.796 bonds (distance) P-C4' energy: -66.414 flat angles C4'-P-C4' energy: -78.544 flat angles P-C4'-P energy: -63.717 tors. eta vs tors. theta energy: -105.111 Dist. restrs. and SS energy: 3.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -1272.619560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.619560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.884712 (E_RNA) where: Base-Base interactions energy: -911.662 where: short stacking energy: -371.530 Base-Backbone interact. energy: -1.765 local terms energy: -362.457962 where: bonds (distance) C4'-P energy: -67.080 bonds (distance) P-C4' energy: -68.807 flat angles C4'-P-C4' energy: -81.022 flat angles P-C4'-P energy: -44.746 tors. eta vs tors. theta energy: -100.803 Dist. restrs. and SS energy: 3.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -1214.631894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.631894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.808109 (E_RNA) where: Base-Base interactions energy: -857.131 where: short stacking energy: -344.800 Base-Backbone interact. energy: -3.655 local terms energy: -356.022003 where: bonds (distance) C4'-P energy: -66.516 bonds (distance) P-C4' energy: -72.769 flat angles C4'-P-C4' energy: -80.125 flat angles P-C4'-P energy: -46.950 tors. eta vs tors. theta energy: -89.661 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -1189.197661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.197661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.532049 (E_RNA) where: Base-Base interactions energy: -831.961 where: short stacking energy: -359.692 Base-Backbone interact. energy: 0.299 local terms energy: -362.870739 where: bonds (distance) C4'-P energy: -61.551 bonds (distance) P-C4' energy: -63.408 flat angles C4'-P-C4' energy: -87.714 flat angles P-C4'-P energy: -51.828 tors. eta vs tors. theta energy: -98.370 Dist. restrs. and SS energy: 5.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -1152.538374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.538374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.677182 (E_RNA) where: Base-Base interactions energy: -819.667 where: short stacking energy: -321.501 Base-Backbone interact. energy: -0.312 local terms energy: -338.698494 where: bonds (distance) C4'-P energy: -66.690 bonds (distance) P-C4' energy: -62.087 flat angles C4'-P-C4' energy: -75.474 flat angles P-C4'-P energy: -53.942 tors. eta vs tors. theta energy: -80.506 Dist. restrs. and SS energy: 6.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -1089.415115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.415115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.577864 (E_RNA) where: Base-Base interactions energy: -760.070 where: short stacking energy: -300.862 Base-Backbone interact. energy: -1.683 local terms energy: -328.824322 where: bonds (distance) C4'-P energy: -47.395 bonds (distance) P-C4' energy: -59.697 flat angles C4'-P-C4' energy: -78.451 flat angles P-C4'-P energy: -53.579 tors. eta vs tors. theta energy: -89.702 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -999.693377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.693377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.809333 (E_RNA) where: Base-Base interactions energy: -708.068 where: short stacking energy: -281.780 Base-Backbone interact. energy: -0.977 local terms energy: -294.764629 where: bonds (distance) C4'-P energy: -57.480 bonds (distance) P-C4' energy: -64.603 flat angles C4'-P-C4' energy: -72.582 flat angles P-C4'-P energy: -43.951 tors. eta vs tors. theta energy: -56.150 Dist. restrs. and SS energy: 4.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -1002.598859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.598859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.609063 (E_RNA) where: Base-Base interactions energy: -716.549 where: short stacking energy: -287.737 Base-Backbone interact. energy: -1.398 local terms energy: -297.662310 where: bonds (distance) C4'-P energy: -64.663 bonds (distance) P-C4' energy: -59.353 flat angles C4'-P-C4' energy: -69.449 flat angles P-C4'-P energy: -31.441 tors. eta vs tors. theta energy: -72.757 Dist. restrs. and SS energy: 13.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -944.974624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.974624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.352085 (E_RNA) where: Base-Base interactions energy: -670.041 where: short stacking energy: -260.760 Base-Backbone interact. energy: 2.191 local terms energy: -283.502046 where: bonds (distance) C4'-P energy: -62.007 bonds (distance) P-C4' energy: -58.515 flat angles C4'-P-C4' energy: -67.720 flat angles P-C4'-P energy: -35.337 tors. eta vs tors. theta energy: -59.923 Dist. restrs. and SS energy: 6.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 5 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 52901667 moves confirmed later: 56979102 all moves confirmed: 109880769 percent of confirmed moves: 13.735096 current total energy: -1303.147867 recalc. total energy: -1303.147867 replica 2 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 60208399 moves confirmed later: 66426253 all moves confirmed: 126634652 percent of confirmed moves: 15.829332 current total energy: -1222.179833 recalc. total energy: -1222.179833 replica 9 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 54328293 moves confirmed later: 58716440 all moves confirmed: 113044733 percent of confirmed moves: 14.130592 current total energy: -1181.552867 recalc. total energy: -1181.552867 replica 1 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 64942010 moves confirmed later: 72686739 all moves confirmed: 137628749 percent of confirmed moves: 17.203594 current total energy: -1162.636535 recalc. total energy: -1162.636535 replica 10 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 66119900 moves confirmed later: 74199758 all moves confirmed: 140319658 percent of confirmed moves: 17.539957 current total energy: -1063.087929 recalc. total energy: -1063.087929 replica 7 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 68381269 moves confirmed later: 77343834 all moves confirmed: 145725103 percent of confirmed moves: 18.215638 current total energy: -1016.793595 recalc. total energy: -1016.793595 replica 6 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 58957872 moves confirmed later: 64798095 all moves confirmed: 123755967 percent of confirmed moves: 15.469496 current total energy: -998.938582 recalc. total energy: -998.938582 replica 4 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 70107522 moves confirmed later: 79511262 all moves confirmed: 149618784 percent of confirmed moves: 18.702348 current total energy: -905.655048 recalc. total energy: -905.655048 replica 3 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 70797744 moves confirmed later: 80498247 all moves confirmed: 151295991 percent of confirmed moves: 18.911999 current total energy: -920.810294 recalc. total energy: -920.810294 replica 8 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 61875097 moves confirmed later: 68667004 all moves confirmed: 130542101 percent of confirmed moves: 16.317763 current total energy: -751.905048 recalc. total energy: -751.905048 out arg RESULTS//1/7yr6-90f81cc2_01 Time of doing 8000000 iterations: 22628.557 seconds